Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/62634/Gau-19665.inp -scrdir=/home/rzepa/run/62634/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19666. 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 22-Sep-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2265671.cx1b/rwf ---------------------------------------------------------------------- # rwb97xd/6-311g(d,p) irc=(maxpoints=250,recalc=10,calcfc,maxcycle=40, tight,stepsize=4) scrf(cpcm,solvent=water) ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=3,38=1,39=4,42=250,44=3,71=10/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,39=4,42=250,44=3,71=10/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=2,72=1,74=-58,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,14=-1,18=10,39=4,42=250,44=3,71=10/23(-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 -0.89077 -0.38891 0.07207 O -0.32734 -0.61348 -1.16262 H 0.6919 0.96224 0.73182 O 2.11681 -0.93038 -0.8835 H 2.37008 -1.79343 -0.55383 H 0.70101 -0.82856 -1.06521 C -2.40363 -0.34049 -0.05885 H -2.74755 -1.30892 -0.42332 H -2.87962 -0.1404 0.90361 H -2.70043 0.42724 -0.77457 C -0.42241 -1.3481 1.15817 H 0.66554 -1.38415 1.19601 H -0.80886 -1.05547 2.13719 H -0.8002 -2.34384 0.92202 H 2.23187 -0.06188 0.04514 O 2.13015 0.72599 0.8629 H 2.65538 1.48948 0.61875 N -0.39178 1.01077 0.4864 O -0.54962 1.90679 -0.57807 H -0.35955 1.32508 -1.33893 H -0.9363 1.39089 1.25841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 250 Step size = 0.040 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 40 Initial Hessian = CalcFC Hessian evaluation = Every 10 predictor steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890773 -0.388913 0.072074 2 8 0 -0.327336 -0.613476 -1.162616 3 1 0 0.691901 0.962236 0.731824 4 8 0 2.116815 -0.930383 -0.883499 5 1 0 2.370084 -1.793431 -0.553829 6 1 0 0.701009 -0.828564 -1.065206 7 6 0 -2.403633 -0.340493 -0.058853 8 1 0 -2.747547 -1.308916 -0.423321 9 1 0 -2.879617 -0.140395 0.903607 10 1 0 -2.700434 0.427243 -0.774565 11 6 0 -0.422406 -1.348104 1.158174 12 1 0 0.665542 -1.384146 1.196011 13 1 0 -0.808860 -1.055467 2.137186 14 1 0 -0.800203 -2.343843 0.922017 15 1 0 2.231870 -0.061876 0.045136 16 8 0 2.130150 0.725994 0.862901 17 1 0 2.655378 1.489476 0.618750 18 7 0 -0.391776 1.010769 0.486402 19 8 0 -0.549624 1.906787 -0.578070 20 1 0 -0.359552 1.325084 -1.338926 21 1 0 -0.936297 1.390893 1.258406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.375627 0.000000 3 H 2.183055 2.666573 0.000000 4 O 3.201858 2.480364 2.867343 0.000000 5 H 3.605221 3.006491 3.473169 0.957956 0.000000 6 H 2.005111 1.055104 2.536999 1.431045 1.994564 7 C 1.519287 2.367239 3.450305 4.632759 5.014420 8 H 2.130594 2.624427 4.280455 4.900721 5.142173 9 H 2.169956 3.317713 3.741797 5.364901 5.693506 10 H 2.158189 2.620167 3.750115 5.006086 5.539880 11 C 1.522835 2.436140 2.600216 3.284899 3.305643 12 H 2.162369 2.672613 2.392001 2.576132 2.476876 13 H 2.171564 3.363914 2.880703 4.207108 4.229874 14 H 2.133626 2.750177 3.632177 3.710357 3.540028 15 H 3.139838 2.883134 1.972777 1.276678 1.837429 16 O 3.315780 3.454871 1.463404 2.407005 2.900377 17 H 4.049986 4.061066 2.036176 2.898710 3.497686 18 N 1.542652 2.315509 1.112180 3.455102 4.071055 19 O 2.410250 2.596696 2.037004 3.905473 4.713480 20 H 2.282740 1.946828 2.350578 3.380375 4.218107 21 H 2.139431 3.201511 1.764104 4.392900 4.935207 6 7 8 9 10 6 H 0.000000 7 C 3.299964 0.000000 8 H 3.540522 1.090393 0.000000 9 H 4.143752 1.092213 1.773026 0.000000 10 H 3.637491 1.090758 1.771959 1.780613 0.000000 11 C 2.544680 2.534106 2.812284 2.749772 3.475161 12 H 2.328740 3.476166 3.778502 3.768364 4.300476 13 H 3.547746 2.806614 3.221636 2.578199 3.775550 14 H 2.915264 2.747091 2.583246 3.029767 3.764066 15 H 2.040639 4.645033 5.154528 5.183671 5.023821 16 O 2.859491 4.747864 5.439407 5.084295 5.109314 17 H 3.468224 5.422318 6.173209 5.777006 5.635104 18 N 2.642880 2.484106 3.429022 2.772831 2.694521 19 O 3.046889 2.959257 3.898148 3.437322 2.617946 20 H 2.416178 2.931041 3.671350 3.677949 2.569893 21 H 3.606374 2.624109 3.660301 2.499444 2.858981 11 12 13 14 15 11 C 0.000000 12 H 1.089203 0.000000 13 H 1.092451 1.779804 0.000000 14 H 1.090870 1.773274 1.771052 0.000000 15 H 3.152526 2.350807 3.822295 3.894838 0.000000 16 O 3.302213 2.590121 3.665404 4.244333 1.140098 17 H 4.220852 3.542652 4.558874 5.169850 1.707362 18 N 2.452855 2.712395 2.677383 3.407345 2.868589 19 O 3.691211 3.931187 4.026756 4.514522 3.464207 20 H 3.658605 3.849240 4.237010 4.332097 3.248808 21 H 2.788590 3.204781 2.602532 3.752324 3.690508 16 17 18 19 20 16 O 0.000000 17 H 0.958321 0.000000 18 N 2.565728 3.087366 0.000000 19 O 3.263719 3.446530 1.400308 0.000000 20 H 3.377212 3.598516 1.852472 0.976426 0.000000 21 H 3.162533 3.649522 1.018326 1.946357 2.661409 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1780357 1.3893321 1.1865950 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8251580984 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8107017876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.758068440 A.U. after 13 cycles Convg = 0.3747D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 8.54D-02 6.02D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 7.14D-03 1.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 1.62D-04 2.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.24D-06 1.74D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 6.79D-09 9.56D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.08D-11 8.13D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 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 -- -19.30433 -19.23295 -19.20155 -19.17511 -14.55712 Alpha occ. eigenvalues -- -10.39644 -10.28293 -10.28155 -1.23536 -1.13132 Alpha occ. eigenvalues -- -1.07181 -1.02063 -0.98165 -0.87092 -0.81056 Alpha occ. eigenvalues -- -0.72003 -0.67270 -0.64917 -0.61837 -0.59226 Alpha occ. eigenvalues -- -0.58478 -0.54393 -0.52218 -0.50254 -0.49518 Alpha occ. eigenvalues -- -0.48398 -0.46771 -0.45635 -0.45407 -0.43028 Alpha occ. eigenvalues -- -0.40810 -0.38851 -0.36396 -0.34451 -0.34334 Alpha virt. eigenvalues -- 0.11014 0.12611 0.14440 0.15796 0.16626 Alpha virt. eigenvalues -- 0.18256 0.18952 0.19560 0.20850 0.23051 Alpha virt. eigenvalues -- 0.23538 0.24496 0.26570 0.27951 0.29845 Alpha virt. eigenvalues -- 0.32011 0.32793 0.34687 0.35414 0.38451 Alpha virt. eigenvalues -- 0.42359 0.42646 0.44864 0.46201 0.48978 Alpha virt. eigenvalues -- 0.49046 0.50357 0.50866 0.54629 0.55084 Alpha virt. eigenvalues -- 0.57367 0.60146 0.64651 0.65676 0.65870 Alpha virt. eigenvalues -- 0.66685 0.67747 0.68498 0.69438 0.69982 Alpha virt. eigenvalues -- 0.74271 0.77234 0.78051 0.84285 0.87099 Alpha virt. eigenvalues -- 0.88361 0.90935 0.93647 0.95885 0.97953 Alpha virt. eigenvalues -- 0.98292 0.99883 1.00717 1.03611 1.05533 Alpha virt. eigenvalues -- 1.08641 1.12451 1.16964 1.19582 1.22164 Alpha virt. eigenvalues -- 1.26429 1.30341 1.33949 1.34888 1.38792 Alpha virt. eigenvalues -- 1.41644 1.42193 1.46194 1.46980 1.49707 Alpha virt. eigenvalues -- 1.52100 1.52272 1.54030 1.54149 1.54987 Alpha virt. eigenvalues -- 1.56455 1.59856 1.60159 1.61307 1.64038 Alpha virt. eigenvalues -- 1.65315 1.67125 1.70380 1.72845 1.74278 Alpha virt. eigenvalues -- 1.75079 1.78157 1.81207 1.81991 1.84420 Alpha virt. eigenvalues -- 1.85962 1.89083 1.92208 1.95514 1.96551 Alpha virt. eigenvalues -- 1.97920 1.99056 2.02094 2.03827 2.06119 Alpha virt. eigenvalues -- 2.10052 2.11872 2.13497 2.19620 2.21302 Alpha virt. eigenvalues -- 2.24903 2.29241 2.30397 2.35035 2.35954 Alpha virt. eigenvalues -- 2.43638 2.45023 2.45624 2.50699 2.51288 Alpha virt. eigenvalues -- 2.53505 2.55703 2.58449 2.59521 2.61955 Alpha virt. eigenvalues -- 2.63093 2.64673 2.67519 2.68155 2.70215 Alpha virt. eigenvalues -- 2.71598 2.72621 2.75423 2.78664 2.82768 Alpha virt. eigenvalues -- 2.86480 2.93089 2.95868 2.99514 3.07265 Alpha virt. eigenvalues -- 3.10882 3.12485 3.15956 3.16941 3.19011 Alpha virt. eigenvalues -- 3.22485 3.24821 3.28026 3.31149 3.32641 Alpha virt. eigenvalues -- 3.36399 3.39821 3.42418 3.46112 3.47281 Alpha virt. eigenvalues -- 3.50020 3.52949 3.74578 3.76155 3.80700 Alpha virt. eigenvalues -- 3.86074 3.89388 3.92069 3.92909 3.94042 Alpha virt. eigenvalues -- 3.98413 4.01202 4.20842 4.30719 4.40134 Alpha virt. eigenvalues -- 4.65412 4.74295 4.94870 5.01821 5.06936 Alpha virt. eigenvalues -- 5.12939 5.20388 5.38021 5.43571 5.59348 Alpha virt. eigenvalues -- 5.66162 5.74028 5.94741 5.97344 23.78496 Alpha virt. eigenvalues -- 24.03095 24.07370 35.56589 49.94571 50.02581 Alpha virt. eigenvalues -- 50.07000 50.12185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230427 0.280074 -0.009824 0.008002 -0.000212 -0.055806 2 O 0.280074 8.133161 0.002219 -0.068206 0.004753 0.263396 3 H -0.009824 0.002219 0.369849 0.007120 -0.000350 0.000668 4 O 0.008002 -0.068206 0.007120 8.274768 0.302772 0.141257 5 H -0.000212 0.004753 -0.000350 0.302772 0.458040 -0.014797 6 H -0.055806 0.263396 0.000668 0.141257 -0.014797 0.367253 7 C 0.321056 -0.064317 0.004108 0.000205 0.000033 0.001547 8 H -0.031504 0.003905 0.000003 -0.000007 -0.000005 0.000120 9 H -0.032242 0.004251 -0.000071 0.000027 -0.000009 0.000209 10 H -0.022249 -0.001467 -0.000475 0.000018 -0.000001 -0.000697 11 C 0.302997 -0.046093 -0.012499 -0.010253 0.000796 -0.001978 12 H -0.023541 -0.008993 0.002612 0.029424 0.001738 -0.004024 13 H -0.031929 0.004095 0.000361 0.000127 0.000047 0.000292 14 H -0.030946 0.002268 0.000281 -0.000405 0.000114 0.000420 15 H 0.002339 0.008455 -0.025603 0.159365 -0.016545 -0.022100 16 O 0.002051 -0.000518 0.155778 -0.090159 0.005259 0.010436 17 H -0.000043 -0.000234 -0.014175 0.004095 -0.000240 -0.000105 18 N 0.131729 -0.063745 0.211722 -0.001906 0.000136 0.005993 19 O -0.042305 -0.023152 -0.019558 -0.000044 -0.000019 0.002181 20 H -0.005455 0.050019 0.000128 0.000269 -0.000092 0.000255 21 H -0.013868 0.003066 -0.005452 -0.000063 0.000003 -0.000357 7 8 9 10 11 12 1 C 0.321056 -0.031504 -0.032242 -0.022249 0.302997 -0.023541 2 O -0.064317 0.003905 0.004251 -0.001467 -0.046093 -0.008993 3 H 0.004108 0.000003 -0.000071 -0.000475 -0.012499 0.002612 4 O 0.000205 -0.000007 0.000027 0.000018 -0.010253 0.029424 5 H 0.000033 -0.000005 -0.000009 -0.000001 0.000796 0.001738 6 H 0.001547 0.000120 0.000209 -0.000697 -0.001978 -0.004024 7 C 4.947752 0.403720 0.395608 0.394775 -0.069153 0.007065 8 H 0.403720 0.510572 -0.016674 -0.019070 -0.005595 -0.000104 9 H 0.395608 -0.016674 0.539327 -0.023268 -0.004250 0.000221 10 H 0.394775 -0.019070 -0.023268 0.524990 0.008874 -0.000171 11 C -0.069153 -0.005595 -0.004250 0.008874 4.994479 0.377460 12 H 0.007065 -0.000104 0.000221 -0.000171 0.377460 0.547046 13 H -0.004399 -0.000021 0.001478 -0.000324 0.389799 -0.019918 14 H -0.005750 0.002435 -0.000183 0.000073 0.405285 -0.020653 15 H 0.000176 -0.000023 -0.000058 0.000000 0.000976 -0.004102 16 O 0.000019 0.000011 0.000025 -0.000031 -0.004234 0.005547 17 H -0.000005 0.000000 0.000001 0.000002 0.000264 -0.000084 18 N -0.073269 0.005891 0.001142 -0.009476 -0.046726 -0.005860 19 O -0.006438 -0.000254 -0.000912 0.016068 0.005177 -0.000051 20 H -0.002484 -0.000131 -0.000008 0.000978 0.001903 -0.000294 21 H -0.002777 0.000040 0.001822 -0.000876 -0.001924 -0.000443 13 14 15 16 17 18 1 C -0.031929 -0.030946 0.002339 0.002051 -0.000043 0.131729 2 O 0.004095 0.002268 0.008455 -0.000518 -0.000234 -0.063745 3 H 0.000361 0.000281 -0.025603 0.155778 -0.014175 0.211722 4 O 0.000127 -0.000405 0.159365 -0.090159 0.004095 -0.001906 5 H 0.000047 0.000114 -0.016545 0.005259 -0.000240 0.000136 6 H 0.000292 0.000420 -0.022100 0.010436 -0.000105 0.005993 7 C -0.004399 -0.005750 0.000176 0.000019 -0.000005 -0.073269 8 H -0.000021 0.002435 -0.000023 0.000011 0.000000 0.005891 9 H 0.001478 -0.000183 -0.000058 0.000025 0.000001 0.001142 10 H -0.000324 0.000073 0.000000 -0.000031 0.000002 -0.009476 11 C 0.389799 0.405285 0.000976 -0.004234 0.000264 -0.046726 12 H -0.019918 -0.020653 -0.004102 0.005547 -0.000084 -0.005860 13 H 0.538567 -0.018175 -0.000114 -0.000216 0.000019 0.001183 14 H -0.018175 0.511337 0.000008 0.000068 -0.000009 0.005722 15 H -0.000114 0.000008 0.371263 0.194854 -0.015323 0.007820 16 O -0.000216 0.000068 0.194854 8.180161 0.311586 -0.085319 17 H 0.000019 -0.000009 -0.015323 0.311586 0.429512 0.005926 18 N 0.001183 0.005722 0.007820 -0.085319 0.005926 6.648308 19 O -0.000036 -0.000151 -0.000524 0.002135 0.000200 0.157400 20 H -0.000306 -0.000121 0.000774 0.001405 0.000081 -0.052947 21 H 0.001263 -0.000224 0.000402 -0.000674 -0.000073 0.342163 19 20 21 1 C -0.042305 -0.005455 -0.013868 2 O -0.023152 0.050019 0.003066 3 H -0.019558 0.000128 -0.005452 4 O -0.000044 0.000269 -0.000063 5 H -0.000019 -0.000092 0.000003 6 H 0.002181 0.000255 -0.000357 7 C -0.006438 -0.002484 -0.002777 8 H -0.000254 -0.000131 0.000040 9 H -0.000912 -0.000008 0.001822 10 H 0.016068 0.000978 -0.000876 11 C 0.005177 0.001903 -0.001924 12 H -0.000051 -0.000294 -0.000443 13 H -0.000036 -0.000306 0.001263 14 H -0.000151 -0.000121 -0.000224 15 H -0.000524 0.000774 0.000402 16 O 0.002135 0.001405 -0.000674 17 H 0.000200 0.000081 -0.000073 18 N 0.157400 -0.052947 0.342163 19 O 7.927786 0.313125 -0.026593 20 H 0.313125 0.400841 0.004857 21 H -0.026593 0.004857 0.388588 Mulliken atomic charges: 1 1 C 0.021248 2 O -0.482936 3 H 0.333157 4 O -0.756406 5 H 0.258578 6 H 0.305837 7 C -0.247473 8 H 0.146689 9 H 0.133565 10 H 0.132326 11 C -0.285307 12 H 0.117126 13 H 0.138208 14 H 0.148607 15 H 0.337960 16 O -0.688183 17 H 0.278606 18 N -0.185886 19 O -0.304037 20 H 0.287203 21 H 0.311119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021248 2 O -0.177099 4 O -0.497828 7 C 0.165106 11 C 0.118634 16 O -0.071617 18 N 0.458390 19 O -0.016834 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.039718 2 O -0.421508 3 H 0.333865 4 O -1.030795 5 H 0.588718 6 H 0.283647 7 C -1.190746 8 H 0.472171 9 H 0.433842 10 H 0.373666 11 C -1.032749 12 H 0.215867 13 H 0.413893 14 H 0.481181 15 H 0.195432 16 O -1.066859 17 H 0.704157 18 N -0.332388 19 O -0.352489 20 H 0.313853 21 H 0.656961 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039718 2 O -0.137861 3 H 0.000000 4 O -0.442077 5 H 0.000000 6 H 0.000000 7 C 0.088933 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.078192 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.167270 17 H 0.000000 18 N 0.658437 19 O -0.038636 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1168.3135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3239 Y= 1.1043 Z= 3.8878 Tot= 5.9187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8523 YY= -47.0574 ZZ= -53.6372 XY= 1.9384 XZ= -1.9677 YZ= -1.4902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6700 YY= 4.1249 ZZ= -2.4549 XY= 1.9384 XZ= -1.9677 YZ= -1.4902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0816 YYY= -4.6245 ZZZ= 1.6419 XYY= 15.7472 XXY= 8.0969 XXZ= 5.6888 XZZ= -11.7249 YZZ= 12.7369 YYZ= 5.6178 XYZ= -5.0168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.1830 YYYY= -389.2188 ZZZZ= -260.1483 XXXY= 19.8433 XXXZ= 13.2005 YYYX= 0.7499 YYYZ= 18.4914 ZZZX= -6.5583 ZZZY= -5.7646 XXYY= -152.5421 XXZZ= -192.8270 YYZZ= -103.5585 XXYZ= -0.9469 YYXZ= -1.1564 ZZXY= -5.0805 N-N= 4.728107017876D+02 E-N=-2.068979405220D+03 KE= 4.762831241650D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.549 -0.847 71.058 -0.704 0.812 67.643 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071097 -0.000050766 0.000016834 2 8 -0.000039261 0.000170034 0.000067457 3 1 0.000035675 0.000051172 -0.000008233 4 8 -0.000001305 -0.000036458 -0.000019051 5 1 0.000043177 0.000001216 0.000027343 6 1 0.000019932 0.000013393 -0.000087926 7 6 0.000055659 0.000144813 0.000063657 8 1 -0.000061570 -0.000015258 -0.000056892 9 1 0.000010294 -0.000059263 0.000016000 10 1 0.000000156 -0.000069520 -0.000014970 11 6 0.000155799 0.000037962 -0.000138070 12 1 0.000030505 0.000011445 0.000091490 13 1 -0.000046015 -0.000020189 -0.000025564 14 1 -0.000029515 0.000013499 0.000070748 15 1 0.000013233 0.000036973 -0.000009219 16 8 -0.000087116 -0.000027975 0.000025001 17 1 -0.000007209 0.000002924 -0.000015543 18 7 -0.000012292 -0.000100324 -0.000034195 19 8 -0.000022558 0.000154947 0.000090667 20 1 0.000007663 -0.000249814 -0.000079028 21 1 0.000005845 -0.000008812 0.000019494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249814 RMS 0.000068022 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 0.0400 bohr. Integration on MW PES will use step size of 0.0463 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905679 -0.414225 0.101125 2 8 0 -0.343032 -0.639489 -1.134536 3 1 0 0.683473 0.935244 0.759657 4 8 0 2.103378 -0.955266 -0.853716 5 1 0 2.358500 -1.817341 -0.522879 6 1 0 0.680312 -0.854201 -1.037840 7 6 0 -2.418433 -0.366367 -0.030377 8 1 0 -2.762273 -1.334838 -0.394812 9 1 0 -2.894428 -0.166213 0.932039 10 1 0 -2.715199 0.401381 -0.746084 11 6 0 -0.437253 -1.374002 1.186617 12 1 0 0.650679 -1.409432 1.225273 13 1 0 -0.823989 -1.081505 2.165551 14 1 0 -0.814756 -2.369807 0.950296 15 1 0 2.215602 -0.100589 0.060835 16 8 0 2.113980 0.699564 0.890695 17 1 0 2.638373 1.463893 0.647407 18 7 0 -0.405554 0.984416 0.514814 19 8 0 -0.564570 1.880965 -0.549489 20 1 0 -0.373786 1.300469 -1.310762 21 1 0 -0.949923 1.364547 1.286901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376290 0.000000 3 H 2.186353 2.668607 0.000000 4 O 3.202948 2.482639 2.862365 0.000000 5 H 3.607351 3.009939 3.468046 0.957974 0.000000 6 H 2.001547 1.050088 2.536360 1.438483 2.002283 7 C 1.519212 2.366654 3.455454 4.633731 5.016669 8 H 2.130826 2.623630 4.284768 4.901962 5.145049 9 H 2.169573 3.317279 3.747572 5.365593 5.695284 10 H 2.158086 2.619443 3.755428 5.007071 5.542109 11 C 1.522790 2.436419 2.602103 3.285286 3.306836 12 H 2.162498 2.673756 2.390686 2.576586 2.477716 13 H 2.171127 3.364115 2.883792 4.207302 4.230526 14 H 2.133931 2.750100 3.633786 3.710915 3.541895 15 H 3.137259 2.875053 1.977050 1.256769 1.818895 16 O 3.313954 3.454204 1.455702 2.404484 2.897032 17 H 4.047969 4.060579 2.028226 2.896881 3.494910 18 N 1.541901 2.315454 1.117294 3.453980 4.070214 19 O 2.409886 2.596930 2.041044 3.905727 4.714076 20 H 2.283968 1.948189 2.353258 3.381357 4.219821 21 H 2.138235 3.201223 1.769256 4.391630 4.934103 6 7 8 9 10 6 H 0.000000 7 C 3.294721 0.000000 8 H 3.534953 1.090401 0.000000 9 H 4.139145 1.092189 1.773043 0.000000 10 H 3.631956 1.090754 1.772023 1.780557 0.000000 11 C 2.543100 2.534063 2.812147 2.749777 3.475105 12 H 2.330417 3.476218 3.778688 3.768205 4.300515 13 H 3.546309 2.806381 3.221270 2.577989 3.775347 14 H 2.912898 2.747230 2.583273 3.030049 3.764156 15 H 2.032765 4.642546 5.148808 5.184179 5.021543 16 O 2.861615 4.746298 5.437753 5.082857 5.107732 17 H 3.470968 5.420380 6.171393 5.774958 5.633070 18 N 2.640142 2.484658 3.429356 2.773539 2.695228 19 O 3.044561 2.959186 3.898104 3.437165 2.617828 20 H 2.414170 2.932287 3.672694 3.678987 2.570882 21 H 3.603461 2.624463 3.660526 2.500051 2.859531 11 12 13 14 15 11 C 0.000000 12 H 1.089195 0.000000 13 H 1.092443 1.779412 0.000000 14 H 1.090864 1.773537 1.771060 0.000000 15 H 3.150652 2.349036 3.825068 3.888903 0.000000 16 O 3.300914 2.588640 3.664577 4.242887 1.157255 17 H 4.219463 3.541306 4.557605 5.168471 1.723486 18 N 2.452439 2.711252 2.677321 3.407037 2.872941 19 O 3.691217 3.931071 4.026781 4.514533 3.468199 20 H 3.659744 3.850268 4.238070 4.333332 3.247949 21 H 2.787927 3.203230 2.602125 3.751929 3.697352 16 17 18 19 20 16 O 0.000000 17 H 0.958319 0.000000 18 N 2.563294 3.084310 0.000000 19 O 3.262586 3.444612 1.400652 0.000000 20 H 3.375867 3.596420 1.853004 0.976171 0.000000 21 H 3.160171 3.646188 1.018310 1.946154 2.661558 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1790191 1.3894909 1.1867834 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8546596534 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8402013675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.758089359 A.U. after 10 cycles Convg = 0.3176D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114668 0.000193335 0.000247898 2 8 -0.000580477 0.000122238 -0.000148226 3 1 0.000316474 0.000011199 -0.000013313 4 8 0.000737121 0.000443211 0.000618815 5 1 0.000153456 0.000072913 0.000106370 6 1 -0.000110932 0.000006423 -0.000121783 7 6 0.000047615 0.000155247 0.000065985 8 1 -0.000054964 -0.000010844 -0.000053696 9 1 0.000012994 -0.000056704 0.000012831 10 1 0.000003138 -0.000071985 -0.000010904 11 6 0.000136979 0.000053243 -0.000154782 12 1 0.000027734 0.000036292 0.000117234 13 1 -0.000050308 -0.000022181 -0.000040075 14 1 -0.000020962 0.000012444 0.000068712 15 1 0.000002890 -0.000544232 -0.000579315 16 8 -0.000812915 -0.000087565 -0.000127295 17 1 -0.000087502 0.000013851 -0.000000826 18 7 0.000422295 -0.000306209 -0.000071869 19 8 -0.000098466 0.000211565 0.000155283 20 1 0.000024444 -0.000205535 -0.000086477 21 1 0.000046054 -0.000026706 0.000015433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812915 RMS 0.000239937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905687 -0.414314 0.101102 2 8 0 -0.343000 -0.639298 -1.134516 3 1 0 0.683611 0.935492 0.759684 4 8 0 2.103287 -0.955398 -0.853857 5 1 0 2.358733 -1.817290 -0.522758 6 1 0 0.680760 -0.854124 -1.038257 7 6 0 -2.418419 -0.366332 -0.030332 8 1 0 -2.762597 -1.334611 -0.395222 9 1 0 -2.894383 -0.166701 0.932186 10 1 0 -2.715226 0.401217 -0.746136 11 6 0 -0.437115 -1.373956 1.186544 12 1 0 0.650806 -1.409266 1.226140 13 1 0 -0.824504 -1.081450 2.165222 14 1 0 -0.814858 -2.369796 0.950835 15 1 0 2.215773 -0.100612 0.060575 16 8 0 2.113993 0.699677 0.890843 17 1 0 2.638371 1.463965 0.647388 18 7 0 -0.405622 0.984394 0.514865 19 8 0 -0.564541 1.880898 -0.549568 20 1 0 -0.374435 1.299079 -1.310401 21 1 0 -0.949951 1.364420 1.287037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376222 0.000000 3 H 2.186681 2.668687 0.000000 4 O 3.202912 2.482541 2.862597 0.000000 5 H 3.607489 3.010196 3.468213 0.957987 0.000000 6 H 2.002095 1.050476 2.536795 1.438000 2.002255 7 C 1.519190 2.366664 3.455642 4.633684 5.016867 8 H 2.131056 2.623827 4.285269 4.902140 5.145606 9 H 2.169545 3.317253 3.747883 5.365511 5.695309 10 H 2.158086 2.619344 3.755667 5.007003 5.542268 11 C 1.522713 2.436371 2.602265 3.285129 3.306815 12 H 2.162939 2.674546 2.390930 2.577225 2.478335 13 H 2.170772 3.363870 2.884095 4.207457 4.230803 14 H 2.134058 2.750630 3.634127 3.711201 3.542375 15 H 3.137445 2.875021 1.977318 1.256781 1.818708 16 O 3.314080 3.454236 1.455611 2.404863 2.897117 17 H 4.048050 4.060477 2.028049 2.897131 3.494864 18 N 1.541963 2.315330 1.117477 3.454101 4.070350 19 O 2.409928 2.596657 2.041034 3.905697 4.714111 20 H 2.282605 1.946594 2.353064 3.380859 4.219283 21 H 2.138293 3.201124 1.769351 4.391725 4.934170 6 7 8 9 10 6 H 0.000000 7 C 3.295264 0.000000 8 H 3.535685 1.090490 0.000000 9 H 4.139667 1.092170 1.772962 0.000000 10 H 3.632345 1.090688 1.771577 1.780841 0.000000 11 C 2.543543 2.534099 2.812721 2.749606 3.475094 12 H 2.331646 3.476575 3.779644 3.768122 4.300917 13 H 3.546798 2.805783 3.221207 2.577120 3.774803 14 H 2.913868 2.747356 2.584021 3.029588 3.764256 15 H 2.032604 4.642694 5.149240 5.184378 5.021689 16 O 2.861796 4.746335 5.438145 5.082927 5.107850 17 H 3.470904 5.420371 6.171671 5.775081 5.633147 18 N 2.640560 2.484563 3.429486 2.773646 2.695272 19 O 3.044656 2.959141 3.898047 3.437502 2.617927 20 H 2.413251 2.930877 3.671130 3.678022 2.569796 21 H 3.603907 2.624378 3.660663 2.500214 2.859676 11 12 13 14 15 11 C 0.000000 12 H 1.089214 0.000000 13 H 1.092447 1.779292 0.000000 14 H 1.090847 1.773860 1.770499 0.000000 15 H 3.150719 2.349519 3.825555 3.889279 0.000000 16 O 3.300840 2.588625 3.664863 4.243045 1.157655 17 H 4.219372 3.541303 4.557901 5.168617 1.723612 18 N 2.452337 2.711376 2.677098 3.407071 2.873208 19 O 3.691124 3.931334 4.026558 4.514673 3.468256 20 H 3.658385 3.849713 4.236678 4.332182 3.247751 21 H 2.787796 3.203040 2.601774 3.751754 3.697612 16 17 18 19 20 16 O 0.000000 17 H 0.958321 0.000000 18 N 2.563373 3.084387 0.000000 19 O 3.262608 3.444587 1.400712 0.000000 20 H 3.375949 3.596822 1.852456 0.976483 0.000000 21 H 3.160159 3.646247 1.018314 1.946383 2.661235 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1789996 1.3894597 1.1868074 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8516855466 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8372276743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.758089726 A.U. after 7 cycles Convg = 0.5093D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023278 0.000227576 0.000249111 2 8 -0.000473486 0.000106880 -0.000245816 3 1 0.000258491 -0.000037205 -0.000016519 4 8 0.000753426 0.000511183 0.000657923 5 1 0.000131659 0.000078586 0.000096200 6 1 -0.000222393 0.000015858 -0.000049058 7 6 0.000004785 0.000002718 0.000023601 8 1 -0.000001376 0.000005560 -0.000012467 9 1 0.000001966 -0.000016157 0.000004600 10 1 0.000000270 0.000005651 0.000009512 11 6 0.000048813 0.000035067 -0.000020394 12 1 0.000002065 0.000037214 0.000060856 13 1 -0.000030096 0.000004723 -0.000016661 14 1 0.000020306 -0.000004931 0.000007889 15 1 -0.000049429 -0.000531007 -0.000537737 16 8 -0.000796501 -0.000156127 -0.000237283 17 1 -0.000087194 0.000023123 0.000009743 18 7 0.000497436 -0.000233254 0.000030913 19 8 -0.000051892 -0.000059546 -0.000013866 20 1 -0.000020689 0.000003809 -0.000004104 21 1 0.000037116 -0.000019721 0.000003559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796501 RMS 0.000233876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000155 Magnitude of corrector gradient = 0.0018701597 Magnitude of analytic gradient = 0.0018563366 Magnitude of difference = 0.0000411553 Angle between gradients (degrees)= 1.1921 Pt 1 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04532 NET REACTION COORDINATE UP TO THIS POINT = 0.04532 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905766 -0.413818 0.101652 2 8 0 -0.343777 -0.639148 -1.134887 3 1 0 0.690198 0.934698 0.759213 4 8 0 2.104492 -0.954546 -0.852773 5 1 0 2.362118 -1.815300 -0.520292 6 1 0 0.675253 -0.853739 -1.039756 7 6 0 -2.418391 -0.366326 -0.030278 8 1 0 -2.762780 -1.334468 -0.395620 9 1 0 -2.894299 -0.167224 0.932328 10 1 0 -2.715255 0.401122 -0.746063 11 6 0 -0.436980 -1.373877 1.186462 12 1 0 0.650916 -1.408348 1.227795 13 1 0 -0.825292 -1.081449 2.164791 14 1 0 -0.814531 -2.369870 0.951202 15 1 0 2.214463 -0.113861 0.047106 16 8 0 2.112734 0.699393 0.890432 17 1 0 2.636134 1.464542 0.647561 18 7 0 -0.404709 0.983951 0.514897 19 8 0 -0.564639 1.880857 -0.549577 20 1 0 -0.374751 1.298858 -1.310397 21 1 0 -0.948987 1.363889 1.287134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376820 0.000000 3 H 2.190430 2.670900 0.000000 4 O 3.203899 2.484569 2.857966 0.000000 5 H 3.609714 3.013790 3.463371 0.958025 0.000000 6 H 1.998990 1.045716 2.536734 1.444939 2.009965 7 C 1.519110 2.366139 3.461110 4.634541 5.019254 8 H 2.131519 2.623273 4.290199 4.903434 5.148915 9 H 2.169123 3.316813 3.754040 5.366038 5.697032 10 H 2.158007 2.618635 3.761338 5.007912 5.544656 11 C 1.522591 2.436631 2.604340 3.285330 3.307992 12 H 2.163457 2.676444 2.389765 2.578290 2.479845 13 H 2.169966 3.363831 2.887422 4.207781 4.231759 14 H 2.134525 2.751141 3.636102 3.711894 3.544565 15 H 3.135088 2.866640 1.982412 1.236376 1.799621 16 O 3.312515 3.453701 1.447824 2.402987 2.894134 17 H 4.046147 4.059864 2.019868 2.895795 3.492324 18 N 1.541295 2.315157 1.122914 3.453169 4.069736 19 O 2.409565 2.596496 2.045181 3.905855 4.714694 20 H 2.282350 1.946183 2.355847 3.381404 4.220509 21 H 2.137166 3.200722 1.774777 4.390681 4.933300 6 7 8 9 10 6 H 0.000000 7 C 3.290479 0.000000 8 H 3.530734 1.090585 0.000000 9 H 4.135470 1.092126 1.772907 0.000000 10 H 3.627185 1.090620 1.771254 1.781031 0.000000 11 C 2.542371 2.534088 2.813162 2.749365 3.475026 12 H 2.334518 3.476953 3.780774 3.767789 4.301326 13 H 3.545787 2.804941 3.220805 2.575959 3.773996 14 H 2.912391 2.747700 2.584891 3.029429 3.764552 15 H 2.024316 4.640373 5.143815 5.185162 5.019605 16 O 2.864296 4.744951 5.437017 5.081649 5.106521 17 H 3.473689 5.418465 6.170166 5.773165 5.631199 18 N 2.638251 2.485032 3.429957 2.774439 2.695985 19 O 3.042305 2.959037 3.897928 3.437731 2.617894 20 H 2.410275 2.930531 3.670682 3.677953 2.569506 21 H 3.601450 2.624570 3.660961 2.500886 2.860159 11 12 13 14 15 11 C 0.000000 12 H 1.089227 0.000000 13 H 1.092442 1.778767 0.000000 14 H 1.090823 1.774419 1.770012 0.000000 15 H 3.148956 2.348276 3.828958 3.883525 0.000000 16 O 3.299564 2.587140 3.664339 4.241809 1.175981 17 H 4.217945 3.539951 4.556920 5.167397 1.740606 18 N 2.451814 2.710288 2.676736 3.406821 2.878208 19 O 3.690992 3.931348 4.026288 4.514805 3.472512 20 H 3.658099 3.850114 4.236246 4.332182 3.246939 21 H 2.787050 3.201329 2.601011 3.751251 3.705244 16 17 18 19 20 16 O 0.000000 17 H 0.958325 0.000000 18 N 2.561155 3.081442 0.000000 19 O 3.261566 3.442587 1.401115 0.000000 20 H 3.374994 3.595341 1.852502 0.976539 0.000000 21 H 3.158016 3.643113 1.018303 1.946404 2.661042 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1798815 1.3895637 1.1870201 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8787747979 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8643151358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00700 SCF Done: E(RwB97XD) = -477.758159857 A.U. after 10 cycles Convg = 0.3538D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017938 0.000526347 0.000496077 2 8 -0.001054218 0.000075435 -0.000557411 3 1 0.000632506 -0.000129189 -0.000003699 4 8 0.001480715 0.000972622 0.001259283 5 1 0.000216368 0.000163509 0.000163363 6 1 -0.000322507 -0.000010990 -0.000010809 7 6 -0.000017779 -0.000132551 -0.000010711 8 1 0.000049115 0.000023397 0.000025515 9 1 -0.000009538 0.000023828 -0.000003788 10 1 0.000000375 0.000078861 0.000024656 11 6 -0.000035246 0.000023855 0.000087266 12 1 -0.000021774 0.000058823 0.000035783 13 1 -0.000023330 0.000021919 0.000002452 14 1 0.000063964 -0.000022794 -0.000054608 15 1 -0.000042054 -0.001323310 -0.001282983 16 8 -0.001634390 0.000013753 -0.000229723 17 1 -0.000179496 0.000053004 0.000047320 18 7 0.000930801 -0.000379514 0.000069399 19 8 -0.000081184 -0.000258089 -0.000124875 20 1 -0.000036629 0.000250265 0.000077462 21 1 0.000066363 -0.000029179 -0.000009969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634390 RMS 0.000482864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905748 -0.413814 0.101621 2 8 0 -0.343729 -0.639206 -1.134878 3 1 0 0.690333 0.934572 0.759326 4 8 0 2.104426 -0.954600 -0.852844 5 1 0 2.361799 -1.815463 -0.520519 6 1 0 0.675553 -0.853817 -1.039436 7 6 0 -2.418404 -0.366352 -0.030299 8 1 0 -2.762628 -1.334545 -0.395439 9 1 0 -2.894330 -0.166995 0.932264 10 1 0 -2.715233 0.401282 -0.745988 11 6 0 -0.437041 -1.373898 1.186503 12 1 0 0.650850 -1.408436 1.227391 13 1 0 -0.825066 -1.081416 2.164934 14 1 0 -0.814449 -2.369894 0.950946 15 1 0 2.214666 -0.114391 0.046773 16 8 0 2.112784 0.699498 0.890524 17 1 0 2.636216 1.464618 0.647680 18 7 0 -0.404757 0.983988 0.514897 19 8 0 -0.564639 1.880855 -0.549567 20 1 0 -0.374607 1.299469 -1.310510 21 1 0 -0.949101 1.363971 1.287054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376807 0.000000 3 H 2.190478 2.670968 0.000000 4 O 3.203841 2.484447 2.857923 0.000000 5 H 3.609507 3.013453 3.463307 0.958001 0.000000 6 H 1.999031 1.045994 2.536552 1.444525 2.009344 7 C 1.519139 2.366183 3.461236 4.634502 5.019022 8 H 2.131389 2.623231 4.290141 4.903243 5.148464 9 H 2.169181 3.316870 3.754086 5.366050 5.696922 10 H 2.158022 2.618756 3.761415 5.007888 5.544461 11 C 1.522635 2.436656 2.604320 3.285392 3.307931 12 H 2.163245 2.676046 2.389630 2.578028 2.479558 13 H 2.170130 3.363926 2.887278 4.207729 4.231618 14 H 2.134464 2.750913 3.636011 3.711677 3.544172 15 H 3.135226 2.866551 1.982838 1.235886 1.799199 16 O 3.312607 3.453815 1.447702 2.403215 2.894492 17 H 4.046256 4.060007 2.019870 2.896030 3.492696 18 N 1.541311 2.315220 1.123125 3.453236 4.069748 19 O 2.409545 2.596555 2.045387 3.905853 4.714621 20 H 2.282884 1.946859 2.356155 3.381699 4.220759 21 H 2.137206 3.200773 1.774999 4.390781 4.933374 6 7 8 9 10 6 H 0.000000 7 C 3.290676 0.000000 8 H 3.530853 1.090511 0.000000 9 H 4.135625 1.092143 1.772940 0.000000 10 H 3.627508 1.090679 1.771504 1.780884 0.000000 11 C 2.542274 2.534079 2.812907 2.749458 3.475046 12 H 2.333821 3.476786 3.780327 3.767835 4.301142 13 H 3.545652 2.805189 3.220827 2.576333 3.774201 14 H 2.912082 2.747670 2.584589 3.029689 3.764569 15 H 2.023726 4.640556 5.143712 5.185431 5.019790 16 O 2.864117 4.745062 5.436972 5.081706 5.106550 17 H 3.473571 5.418606 6.170164 5.773221 5.631252 18 N 2.638285 2.485041 3.429849 2.774334 2.695863 19 O 3.042446 2.959058 3.897911 3.437583 2.617780 20 H 2.411007 2.931042 3.671243 3.678254 2.569816 21 H 3.601477 2.624555 3.660827 2.500730 2.859940 11 12 13 14 15 11 C 0.000000 12 H 1.089207 0.000000 13 H 1.092445 1.778836 0.000000 14 H 1.090840 1.774239 1.770325 0.000000 15 H 3.149109 2.348176 3.829061 3.883343 0.000000 16 O 3.299724 2.587298 3.664251 4.241875 1.176737 17 H 4.218105 3.540082 4.556843 5.167450 1.741282 18 N 2.451882 2.710286 2.676785 3.406833 2.878707 19 O 3.691021 3.931213 4.026337 4.514733 3.472919 20 H 3.658669 3.850358 4.236772 4.332651 3.247391 21 H 2.787156 3.201506 2.601149 3.751379 3.705842 16 17 18 19 20 16 O 0.000000 17 H 0.958313 0.000000 18 N 2.561258 3.081583 0.000000 19 O 3.261604 3.442692 1.401077 0.000000 20 H 3.375149 3.595391 1.852713 0.976297 0.000000 21 H 3.158148 3.643271 1.018294 1.946319 2.661117 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1797482 1.3895541 1.1869930 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8726917483 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8582323720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00700 SCF Done: E(RwB97XD) = -477.758160894 A.U. after 7 cycles Convg = 0.3609D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038076 0.000543358 0.000514891 2 8 -0.000933953 0.000039496 -0.000496038 3 1 0.000621495 -0.000095498 -0.000020206 4 8 0.001493663 0.001033820 0.001314560 5 1 0.000235551 0.000141045 0.000177489 6 1 -0.000445808 0.000023051 -0.000071571 7 6 0.000007943 -0.000035863 0.000004723 8 1 0.000010805 -0.000000483 -0.000003967 9 1 0.000000538 0.000000143 -0.000001179 10 1 0.000005602 0.000024688 0.000021798 11 6 -0.000005717 0.000029374 0.000013402 12 1 -0.000001995 0.000062237 0.000071208 13 1 -0.000029495 0.000003159 -0.000010241 14 1 0.000043268 -0.000010191 -0.000020023 15 1 -0.000071326 -0.001301992 -0.001281400 16 8 -0.001660695 -0.000073298 -0.000283036 17 1 -0.000181557 0.000065062 0.000041752 18 7 0.001007448 -0.000448096 0.000039862 19 8 -0.000129972 -0.000065691 0.000019768 20 1 0.000007073 0.000095203 -0.000025555 21 1 0.000065209 -0.000029524 -0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660695 RMS 0.000486501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001264 Magnitude of corrector gradient = 0.0039617059 Magnitude of analytic gradient = 0.0038614859 Magnitude of difference = 0.0002161093 Angle between gradients (degrees)= 2.8050 Pt 2 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905742 -0.413808 0.101601 2 8 0 -0.343679 -0.639257 -1.134862 3 1 0 0.690389 0.934538 0.759390 4 8 0 2.104370 -0.954638 -0.852895 5 1 0 2.361552 -1.815608 -0.520697 6 1 0 0.675643 -0.853832 -1.039285 7 6 0 -2.418409 -0.366364 -0.030315 8 1 0 -2.762564 -1.334611 -0.395335 9 1 0 -2.894337 -0.166859 0.932223 10 1 0 -2.715217 0.401327 -0.745969 11 6 0 -0.437082 -1.373914 1.186523 12 1 0 0.650818 -1.408507 1.227130 13 1 0 -0.824900 -1.081429 2.165031 14 1 0 -0.814437 -2.369897 0.950808 15 1 0 2.214777 -0.114702 0.046580 16 8 0 2.112828 0.699569 0.890591 17 1 0 2.636280 1.464679 0.647761 18 7 0 -0.404791 0.984012 0.514892 19 8 0 -0.564642 1.880871 -0.549553 20 1 0 -0.374432 1.299781 -1.310614 21 1 0 -0.949190 1.364028 1.286993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.376802 0.000000 3 H 2.190515 2.671014 0.000000 4 O 3.203799 2.484333 2.857935 0.000000 5 H 3.609363 3.013183 3.463338 0.958001 0.000000 6 H 1.999004 1.046037 2.536477 1.444356 2.009038 7 C 1.519149 2.366221 3.461301 4.634461 5.018845 8 H 2.131340 2.623247 4.290141 4.903140 5.148168 9 H 2.169200 3.316905 3.754092 5.366033 5.696816 10 H 2.158013 2.618825 3.761459 5.007843 5.544288 11 C 1.522662 2.436652 2.604339 3.285421 3.307876 12 H 2.163127 2.675776 2.389604 2.577850 2.479363 13 H 2.170253 3.363984 2.887222 4.207680 4.231504 14 H 2.134425 2.750772 3.635991 3.711567 3.543933 15 H 3.135304 2.866471 1.983119 1.235613 1.799007 16 O 3.312684 3.453888 1.447673 2.403376 2.894773 17 H 4.046347 4.060104 2.019902 2.896203 3.493001 18 N 1.541319 2.315259 1.123231 3.453273 4.069762 19 O 2.409545 2.596624 2.045479 3.905861 4.714594 20 H 2.283206 1.947229 2.356303 3.381770 4.220808 21 H 2.137228 3.200809 1.775118 4.390849 4.933440 6 7 8 9 10 6 H 0.000000 7 C 3.290714 0.000000 8 H 3.530876 1.090497 0.000000 9 H 4.135641 1.092148 1.772969 0.000000 10 H 3.627587 1.090690 1.771627 1.780799 0.000000 11 C 2.542216 2.534069 2.812772 2.749500 3.475040 12 H 2.333435 3.476691 3.780083 3.767861 4.301024 13 H 3.545570 2.805376 3.220888 2.576592 3.774359 14 H 2.911917 2.747630 2.584399 3.029803 3.764532 15 H 2.023450 4.640652 5.143675 5.185569 5.019886 16 O 2.864084 4.745143 5.436997 5.081744 5.106593 17 H 3.473574 5.418707 6.170218 5.773262 5.631316 18 N 2.638271 2.485039 3.429813 2.774258 2.695804 19 O 3.042490 2.959075 3.897944 3.437490 2.617748 20 H 2.411291 2.931389 3.671638 3.678487 2.570081 21 H 3.601465 2.624530 3.660765 2.500614 2.859822 11 12 13 14 15 11 C 0.000000 12 H 1.089207 0.000000 13 H 1.092442 1.778870 0.000000 14 H 1.090844 1.774146 1.770479 0.000000 15 H 3.149197 2.348105 3.829103 3.883255 0.000000 16 O 3.299841 2.587416 3.664205 4.241948 1.177194 17 H 4.218226 3.540188 4.556813 5.167520 1.741702 18 N 2.451927 2.710303 2.676845 3.406837 2.878997 19 O 3.691051 3.931152 4.026404 4.514700 3.473162 20 H 3.658997 3.850468 4.237120 4.332917 3.247574 21 H 2.787234 3.201649 2.601280 3.751449 3.706204 16 17 18 19 20 16 O 0.000000 17 H 0.958312 0.000000 18 N 2.561340 3.081689 0.000000 19 O 3.261646 3.442772 1.401054 0.000000 20 H 3.375206 3.595387 1.852863 0.976247 0.000000 21 H 3.158258 3.643397 1.018294 1.946255 2.661209 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1796488 1.3895510 1.1869727 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8683388248 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8538795859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00700 SCF Done: E(RwB97XD) = -477.758161068 A.U. after 6 cycles Convg = 0.7764D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062546 0.000549882 0.000534034 2 8 -0.000922678 0.000035615 -0.000474328 3 1 0.000618088 -0.000082327 -0.000027445 4 8 0.001514651 0.001060767 0.001355060 5 1 0.000244517 0.000143034 0.000182864 6 1 -0.000475629 0.000031047 -0.000096581 7 6 0.000019475 -0.000009320 0.000009422 8 1 -0.000003163 0.000000492 -0.000013407 9 1 0.000004860 -0.000011249 0.000001675 10 1 0.000004549 0.000006959 0.000012758 11 6 0.000021957 0.000033882 -0.000028807 12 1 0.000002102 0.000063677 0.000090266 13 1 -0.000035737 -0.000002907 -0.000016508 14 1 0.000031349 -0.000007083 -0.000002623 15 1 -0.000087521 -0.001292990 -0.001281443 16 8 -0.001675491 -0.000120374 -0.000319078 17 1 -0.000185558 0.000066140 0.000039384 18 7 0.001045651 -0.000479238 0.000029433 19 8 -0.000140903 -0.000007935 0.000035125 20 1 0.000014247 0.000055696 -0.000025110 21 1 0.000067779 -0.000033769 -0.000004692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675491 RMS 0.000493177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000607 Magnitude of corrector gradient = 0.0039675365 Magnitude of analytic gradient = 0.0039144703 Magnitude of difference = 0.0001511447 Angle between gradients (degrees)= 2.0577 Pt 2 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04604 NET REACTION COORDINATE UP TO THIS POINT = 0.09137 # OF POINTS ALONG THE PATH = 2 # 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 -0.905798 -0.413300 0.102097 2 8 0 -0.344322 -0.639238 -1.135189 3 1 0 0.697239 0.933618 0.759097 4 8 0 2.105417 -0.953904 -0.851957 5 1 0 2.364225 -1.814006 -0.518701 6 1 0 0.670496 -0.853520 -1.040330 7 6 0 -2.418391 -0.366380 -0.030311 8 1 0 -2.762587 -1.334582 -0.395457 9 1 0 -2.894282 -0.166969 0.932239 10 1 0 -2.715176 0.401418 -0.745855 11 6 0 -0.437060 -1.373885 1.186494 12 1 0 0.650821 -1.407819 1.228113 13 1 0 -0.825284 -1.081449 2.164851 14 1 0 -0.814108 -2.369981 0.950781 15 1 0 2.213790 -0.129014 0.032409 16 8 0 2.111672 0.699496 0.890376 17 1 0 2.634232 1.465415 0.648204 18 7 0 -0.403967 0.983635 0.514916 19 8 0 -0.564741 1.880867 -0.549535 20 1 0 -0.374279 1.300497 -1.310800 21 1 0 -0.948448 1.363642 1.286938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.377381 0.000000 3 H 2.194439 2.673395 0.000000 4 O 3.204667 2.486053 2.853279 0.000000 5 H 3.611152 3.016018 3.458474 0.958027 0.000000 6 H 1.995905 1.041524 2.536240 1.450710 2.015774 7 C 1.519102 2.365791 3.467031 4.635205 5.020713 8 H 2.131663 2.622730 4.295128 4.904159 5.150654 9 H 2.168844 3.316563 3.760358 5.366527 5.698232 10 H 2.157924 2.618300 3.767319 5.008620 5.546171 11 C 1.522614 2.436907 2.606506 3.285705 3.308866 12 H 2.163341 2.676980 2.388401 2.578484 2.480343 13 H 2.169760 3.364095 2.890452 4.207898 4.232146 14 H 2.134777 2.750898 3.637950 3.711976 3.545460 15 H 3.133290 2.857893 1.989269 1.214204 1.779199 16 O 3.311318 3.453553 1.439676 2.401977 2.892572 17 H 4.044702 4.059783 2.011728 2.895381 3.491299 18 N 1.540676 2.315193 1.129061 3.452450 4.069158 19 O 2.409180 2.596633 2.049974 3.906038 4.715069 20 H 2.283832 1.947898 2.359496 3.382566 4.222197 21 H 2.136163 3.200499 1.780961 4.389987 4.932705 6 7 8 9 10 6 H 0.000000 7 C 3.286133 0.000000 8 H 3.526094 1.090513 0.000000 9 H 4.131588 1.092126 1.772976 0.000000 10 H 3.622756 1.090687 1.771644 1.780771 0.000000 11 C 2.540906 2.534038 2.812861 2.749405 3.474980 12 H 2.335266 3.476821 3.780568 3.767625 4.301142 13 H 3.544360 2.805004 3.220620 2.576112 3.773962 14 H 2.910021 2.747851 2.584759 3.029971 3.764742 15 H 2.014308 4.638683 5.138170 5.186862 5.018143 16 O 2.866439 4.743967 5.435921 5.080559 5.105346 17 H 3.476329 5.417089 6.168863 5.771466 5.629534 18 N 2.635982 2.485502 3.430161 2.774837 2.696332 19 O 3.040323 2.959008 3.897869 3.437448 2.617572 20 H 2.409253 2.931983 3.672262 3.679007 2.570468 21 H 3.599022 2.624662 3.660870 2.500970 2.859974 11 12 13 14 15 11 C 0.000000 12 H 1.089206 0.000000 13 H 1.092437 1.778449 0.000000 14 H 1.090841 1.774453 1.770426 0.000000 15 H 3.147797 2.346897 3.832808 3.877307 0.000000 16 O 3.298883 2.586296 3.663572 4.240934 1.197065 17 H 4.217134 3.539165 4.555764 5.166514 1.760164 18 N 2.451533 2.709295 2.676633 3.406602 2.885039 19 O 3.691004 3.931041 4.026299 4.514736 3.478292 20 H 3.659609 3.851219 4.237596 4.333660 3.247432 21 H 2.786694 3.200331 2.600840 3.751132 3.715052 16 17 18 19 20 16 O 0.000000 17 H 0.958305 0.000000 18 N 2.559325 3.079047 0.000000 19 O 3.260701 3.441018 1.401403 0.000000 20 H 3.374364 3.593888 1.853246 0.976027 0.000000 21 H 3.156372 3.640595 1.018274 1.946120 2.661184 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802411 1.3896469 1.1871305 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8878900225 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8734291633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.758294609 A.U. after 10 cycles Convg = 0.4057D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095017 0.000879155 0.000821219 2 8 -0.001506089 -0.000003737 -0.000720637 3 1 0.001152214 -0.000142711 -0.000007019 4 8 0.002242713 0.001387877 0.001843480 5 1 0.000354315 0.000215563 0.000258330 6 1 -0.000593765 0.000012273 -0.000130590 7 6 0.000025793 -0.000032145 -0.000011377 8 1 -0.000000361 -0.000002900 -0.000010445 9 1 0.000006891 -0.000004703 -0.000001282 10 1 0.000007774 0.000014273 0.000016940 11 6 -0.000008707 0.000029504 -0.000032167 12 1 -0.000004712 0.000087379 0.000118827 13 1 -0.000040888 -0.000006313 -0.000017728 14 1 0.000045602 -0.000011730 -0.000014776 15 1 -0.000047295 -0.002193638 -0.002164303 16 8 -0.002640032 0.000278577 -0.000059075 17 1 -0.000295722 0.000116202 0.000084153 18 7 0.001486891 -0.000722286 0.000015655 19 8 -0.000227354 0.000027089 0.000064609 20 1 0.000042838 0.000122618 -0.000038467 21 1 0.000094908 -0.000050347 -0.000015346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640032 RMS 0.000756586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.13760 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905852 -0.412801 0.102548 2 8 0 -0.344897 -0.639258 -1.135478 3 1 0 0.704761 0.932671 0.758969 4 8 0 2.106326 -0.953358 -0.851228 5 1 0 2.366534 -1.812685 -0.517029 6 1 0 0.666117 -0.853325 -1.041233 7 6 0 -2.418380 -0.366402 -0.030322 8 1 0 -2.762609 -1.334595 -0.395516 9 1 0 -2.894234 -0.166988 0.932226 10 1 0 -2.715123 0.401507 -0.745764 11 6 0 -0.437074 -1.373873 1.186471 12 1 0 0.650788 -1.407257 1.228904 13 1 0 -0.825530 -1.081496 2.164746 14 1 0 -0.813834 -2.370062 0.950690 15 1 0 2.213380 -0.143857 0.017814 16 8 0 2.110570 0.699663 0.890403 17 1 0 2.632262 1.466344 0.648842 18 7 0 -0.403223 0.983287 0.514937 19 8 0 -0.564837 1.880888 -0.549513 20 1 0 -0.373959 1.301339 -1.311008 21 1 0 -0.947856 1.363306 1.286812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.377919 0.000000 3 H 2.198922 2.676130 0.000000 4 O 3.205480 2.487559 2.848548 0.000000 5 H 3.612763 3.018488 3.453497 0.958040 0.000000 6 H 1.993334 1.037716 2.536139 1.456129 2.021530 7 C 1.519062 2.365407 3.473410 4.635878 5.022352 8 H 2.131975 2.622283 4.300696 4.905052 5.152809 9 H 2.168515 3.316257 3.767231 5.367000 5.699504 10 H 2.157822 2.617832 3.773853 5.009307 5.547811 11 C 1.522597 2.437131 2.608963 3.286021 3.309787 12 H 2.163504 2.677969 2.387261 2.579063 2.481218 13 H 2.169393 3.364233 2.893937 4.208123 4.232710 14 H 2.135107 2.750942 3.640183 3.712316 3.546775 15 H 3.131951 2.849612 1.996035 1.192471 1.759119 16 O 3.310149 3.453436 1.431037 2.401203 2.891068 17 H 4.043250 4.059659 2.003046 2.895131 3.490258 18 N 1.540052 2.315151 1.135668 3.451788 4.068657 19 O 2.408834 2.596702 2.055023 3.906289 4.715557 20 H 2.284584 1.948736 2.363124 3.383322 4.223488 21 H 2.135135 3.200205 1.787515 4.389326 4.932134 6 7 8 9 10 6 H 0.000000 7 C 3.282248 0.000000 8 H 3.522035 1.090531 0.000000 9 H 4.128159 1.092109 1.773001 0.000000 10 H 3.618658 1.090687 1.771716 1.780707 0.000000 11 C 2.539816 2.534000 2.812888 2.749336 3.474912 12 H 2.336793 3.476898 3.780912 3.767422 4.301197 13 H 3.543356 2.804791 3.220447 2.575843 3.773715 14 H 2.908350 2.748018 2.584993 3.030172 3.764897 15 H 2.004732 4.637353 5.133144 5.188874 5.017033 16 O 2.868699 4.742954 5.435040 5.079458 5.104238 17 H 3.478929 5.415644 6.167704 5.769769 5.627906 18 N 2.634064 2.485925 3.430481 2.775319 2.696797 19 O 3.038578 2.958968 3.897851 3.437358 2.617405 20 H 2.407719 2.932776 3.673135 3.679656 2.571040 21 H 3.596965 2.624723 3.660905 2.501183 2.860009 11 12 13 14 15 11 C 0.000000 12 H 1.089201 0.000000 13 H 1.092430 1.778042 0.000000 14 H 1.090841 1.774687 1.770444 0.000000 15 H 3.147000 2.346192 3.837116 3.871727 0.000000 16 O 3.298135 2.585470 3.662944 4.240163 1.217993 17 H 4.216242 3.538403 4.554754 5.165724 1.779440 18 N 2.451184 2.708392 2.676479 3.406380 2.892092 19 O 3.690993 3.930955 4.026274 4.514773 3.484242 20 H 3.660347 3.851980 4.238241 4.334507 3.247873 21 H 2.786237 3.199224 2.600537 3.750863 3.724958 16 17 18 19 20 16 O 0.000000 17 H 0.958287 0.000000 18 N 2.557454 3.076596 0.000000 19 O 3.259824 3.439381 1.401735 0.000000 20 H 3.373589 3.592436 1.853669 0.975800 0.000000 21 H 3.154605 3.637976 1.018249 1.945940 2.661177 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1805514 1.3897081 1.1872385 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8970083310 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8825465125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.758497112 A.U. after 10 cycles Convg = 0.4546D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133457 0.001244747 0.001119793 2 8 -0.001903927 -0.000081425 -0.000946542 3 1 0.001751386 -0.000202973 0.000010655 4 8 0.002948018 0.001533427 0.002128954 5 1 0.000468955 0.000265055 0.000328518 6 1 -0.000880063 0.000034090 -0.000181415 7 6 0.000028959 -0.000061498 -0.000033901 8 1 -0.000006663 -0.000003150 -0.000011321 9 1 0.000010785 -0.000003024 -0.000002998 10 1 0.000011207 0.000016333 0.000016364 11 6 -0.000033632 0.000025263 -0.000064212 12 1 -0.000007086 0.000113054 0.000161760 13 1 -0.000049444 -0.000009747 -0.000021200 14 1 0.000053172 -0.000016661 -0.000016905 15 1 -0.000019898 -0.003108927 -0.003055596 16 8 -0.003705903 0.000874367 0.000386086 17 1 -0.000418855 0.000199054 0.000144468 18 7 0.002026570 -0.001009865 0.000039873 19 8 -0.000326799 0.000087105 0.000067812 20 1 0.000070685 0.000176141 -0.000041066 21 1 0.000115989 -0.000071364 -0.000029128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705903 RMS 0.001027301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.18383 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905904 -0.412301 0.102985 2 8 0 -0.345432 -0.639293 -1.135751 3 1 0 0.713005 0.931705 0.758974 4 8 0 2.107172 -0.952971 -0.850673 5 1 0 2.368685 -1.811557 -0.515561 6 1 0 0.661879 -0.853133 -1.042086 7 6 0 -2.418371 -0.366432 -0.030339 8 1 0 -2.762656 -1.334613 -0.395563 9 1 0 -2.894182 -0.166991 0.932208 10 1 0 -2.715066 0.401580 -0.745694 11 6 0 -0.437093 -1.373866 1.186444 12 1 0 0.650751 -1.406746 1.229651 13 1 0 -0.825740 -1.081544 2.164654 14 1 0 -0.813599 -2.370142 0.950614 15 1 0 2.213345 -0.158695 0.003278 16 8 0 2.109463 0.700005 0.890597 17 1 0 2.630278 1.467434 0.649603 18 7 0 -0.402510 0.982940 0.514964 19 8 0 -0.564937 1.880919 -0.549497 20 1 0 -0.373601 1.302180 -1.311190 21 1 0 -0.947355 1.362968 1.286649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378448 0.000000 3 H 2.203983 2.679235 0.000000 4 O 3.206308 2.488961 2.843706 0.000000 5 H 3.614339 3.020806 3.448362 0.958050 0.000000 6 H 1.990845 1.034010 2.536154 1.461327 2.027064 7 C 1.519024 2.365051 3.480472 4.636541 5.023915 8 H 2.132308 2.621893 4.306899 4.905915 5.154856 9 H 2.168188 3.315969 3.774777 5.367492 5.700737 10 H 2.157713 2.617390 3.781102 5.009971 5.549366 11 C 1.522588 2.437332 2.611726 3.286378 3.310707 12 H 2.163671 2.678897 2.386162 2.579694 2.482123 13 H 2.169054 3.364365 2.897731 4.208408 4.233299 14 H 2.135448 2.750988 3.642724 3.712669 3.548044 15 H 3.131129 2.841777 2.002765 1.171059 1.739332 16 O 3.309078 3.453449 1.421656 2.400907 2.890055 17 H 4.041878 4.059634 1.993716 2.895311 3.489673 18 N 1.539426 2.315115 1.143040 3.451264 4.068257 19 O 2.408495 2.596795 2.060641 3.906636 4.716107 20 H 2.285318 1.949586 2.367180 3.384082 4.224750 21 H 2.134095 3.199903 1.794777 4.388833 4.931702 6 7 8 9 10 6 H 0.000000 7 C 3.278483 0.000000 8 H 3.518133 1.090549 0.000000 9 H 4.124827 1.092094 1.773025 0.000000 10 H 3.614680 1.090689 1.771785 1.780649 0.000000 11 C 2.538750 2.533959 2.812923 2.749267 3.474842 12 H 2.338248 3.476972 3.781253 3.767229 4.301251 13 H 3.542367 2.804613 3.220311 2.575613 3.773505 14 H 2.906752 2.748166 2.585216 3.030353 3.765034 15 H 1.995514 4.636494 5.128591 5.191321 5.016384 16 O 2.871062 4.742013 5.434283 5.078374 5.103194 17 H 3.481585 5.414262 6.166651 5.768091 5.626331 18 N 2.632204 2.486334 3.430802 2.775764 2.697249 19 O 3.036900 2.958940 3.897860 3.437262 2.617249 20 H 2.406243 2.933586 3.674049 3.680303 2.571639 21 H 3.594961 2.624723 3.660888 2.501308 2.859980 11 12 13 14 15 11 C 0.000000 12 H 1.089198 0.000000 13 H 1.092426 1.777642 0.000000 14 H 1.090843 1.774912 1.770460 0.000000 15 H 3.146640 2.345916 3.841774 3.866566 0.000000 16 O 3.297486 2.584802 3.662315 4.239540 1.239150 17 H 4.215441 3.537781 4.553759 5.165064 1.798851 18 N 2.450840 2.707534 2.676321 3.406163 2.899630 19 O 3.690998 3.930905 4.026267 4.514830 3.490622 20 H 3.661069 3.852720 4.238875 4.335355 3.248734 21 H 2.785798 3.198204 2.600254 3.750590 3.735308 16 17 18 19 20 16 O 0.000000 17 H 0.958266 0.000000 18 N 2.555614 3.074193 0.000000 19 O 3.258964 3.437762 1.402079 0.000000 20 H 3.372845 3.591003 1.854073 0.975564 0.000000 21 H 3.152858 3.635409 1.018221 1.945752 2.661138 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1806599 1.3897429 1.1873166 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.9011184350 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8866557778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.758767752 A.U. after 10 cycles Convg = 0.4753D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172586 0.001640739 0.001425314 2 8 -0.002357707 -0.000150167 -0.001181505 3 1 0.002431560 -0.000275554 0.000032398 4 8 0.003628511 0.001399141 0.002129145 5 1 0.000579399 0.000300450 0.000383275 6 1 -0.001107601 0.000038828 -0.000227792 7 6 0.000028058 -0.000099834 -0.000061994 8 1 -0.000016012 -0.000005106 -0.000013268 9 1 0.000014657 -0.000000781 -0.000004931 10 1 0.000015082 0.000018768 0.000017173 11 6 -0.000062478 0.000020635 -0.000098103 12 1 -0.000009944 0.000137386 0.000202977 13 1 -0.000057293 -0.000011995 -0.000025581 14 1 0.000061039 -0.000022410 -0.000018287 15 1 0.000040547 -0.003933248 -0.003846137 16 8 -0.004870015 0.001676671 0.001017469 17 1 -0.000552047 0.000302069 0.000215708 18 7 0.002610601 -0.001321303 0.000088644 19 8 -0.000435866 0.000151560 0.000060265 20 1 0.000099299 0.000228655 -0.000047989 21 1 0.000132797 -0.000094503 -0.000046781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870015 RMS 0.001300053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.23006 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905958 -0.411777 0.103429 2 8 0 -0.345977 -0.639333 -1.136026 3 1 0 0.722094 0.930655 0.759052 4 8 0 2.108011 -0.952706 -0.850241 5 1 0 2.370823 -1.810533 -0.514189 6 1 0 0.657753 -0.852987 -1.042929 7 6 0 -2.418364 -0.366466 -0.030360 8 1 0 -2.762728 -1.334632 -0.395612 9 1 0 -2.894130 -0.166989 0.932188 10 1 0 -2.715007 0.401649 -0.745632 11 6 0 -0.437115 -1.373860 1.186412 12 1 0 0.650711 -1.406248 1.230399 13 1 0 -0.825946 -1.081588 2.164561 14 1 0 -0.813377 -2.370227 0.950550 15 1 0 2.213591 -0.173268 -0.010938 16 8 0 2.108298 0.700460 0.890892 17 1 0 2.628186 1.468670 0.650462 18 7 0 -0.401775 0.982578 0.514999 19 8 0 -0.565042 1.880959 -0.549487 20 1 0 -0.373220 1.303032 -1.311363 21 1 0 -0.946876 1.362610 1.286460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378988 0.000000 3 H 2.209642 2.682715 0.000000 4 O 3.207195 2.490368 2.838598 0.000000 5 H 3.615973 3.023143 3.442900 0.958054 0.000000 6 H 1.988466 1.030432 2.536268 1.466397 2.032503 7 C 1.518988 2.364686 3.488291 4.637236 5.025509 8 H 2.132674 2.621515 4.313787 4.906797 5.156927 9 H 2.167854 3.315675 3.783104 5.368037 5.702015 10 H 2.157597 2.616936 3.789140 5.010661 5.550944 11 C 1.522586 2.437530 2.614802 3.286791 3.311683 12 H 2.163852 2.679835 2.385032 2.580405 2.483107 13 H 2.168713 3.364497 2.901897 4.208770 4.233958 14 H 2.135817 2.751047 3.645568 3.713047 3.549345 15 H 3.130743 2.834507 2.009002 1.150261 1.720064 16 O 3.308007 3.453536 1.411359 2.400938 2.889335 17 H 4.040482 4.059663 1.983542 2.895817 3.489386 18 N 1.538771 2.315079 1.151234 3.450830 4.067923 19 O 2.408144 2.596899 2.066899 3.907086 4.716742 20 H 2.286048 1.950453 2.371707 3.384892 4.226055 21 H 2.132999 3.199577 1.802833 4.388453 4.931359 6 7 8 9 10 6 H 0.000000 7 C 3.274828 0.000000 8 H 3.514356 1.090569 0.000000 9 H 4.121597 1.092082 1.773051 0.000000 10 H 3.610818 1.090693 1.771853 1.780594 0.000000 11 C 2.537717 2.533915 2.812972 2.749198 3.474768 12 H 2.339694 3.477051 3.781615 3.767040 4.301308 13 H 3.541415 2.804438 3.220193 2.575388 3.773297 14 H 2.905202 2.748314 2.585456 3.030533 3.765173 15 H 1.986871 4.636023 5.124499 5.194068 5.016112 16 O 2.873490 4.741066 5.433561 5.077249 5.102134 17 H 3.484289 5.412847 6.165609 5.766344 5.624706 18 N 2.630407 2.486758 3.431148 2.776218 2.697723 19 O 3.035321 2.958921 3.897888 3.437165 2.617094 20 H 2.404866 2.934418 3.675000 3.680961 2.572258 21 H 3.593016 2.624690 3.660847 2.501396 2.859918 11 12 13 14 15 11 C 0.000000 12 H 1.089197 0.000000 13 H 1.092424 1.777239 0.000000 14 H 1.090849 1.775140 1.770472 0.000000 15 H 3.146634 2.346007 3.846638 3.861816 0.000000 16 O 3.296856 2.584191 3.661655 4.238969 1.260073 17 H 4.214652 3.537215 4.552729 5.164449 1.818048 18 N 2.450478 2.706661 2.676146 3.405939 2.907357 19 O 3.691010 3.930875 4.026265 4.514904 3.497239 20 H 3.661791 3.853464 4.239507 4.336222 3.249947 21 H 2.785343 3.197187 2.599960 3.750298 3.745759 16 17 18 19 20 16 O 0.000000 17 H 0.958247 0.000000 18 N 2.553694 3.071693 0.000000 19 O 3.258069 3.436068 1.402453 0.000000 20 H 3.372084 3.589516 1.854482 0.975321 0.000000 21 H 3.151033 3.632741 1.018190 1.945554 2.661074 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1806319 1.3897594 1.1873775 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.9025948094 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8881313777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.759099575 A.U. after 10 cycles Convg = 0.4815D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208775 0.002053507 0.001717915 2 8 -0.002838089 -0.000213379 -0.001413027 3 1 0.003198774 -0.000358912 0.000068579 4 8 0.004253792 0.000912925 0.001770923 5 1 0.000680622 0.000315742 0.000416568 6 1 -0.001279877 0.000035117 -0.000259424 7 6 0.000020702 -0.000142566 -0.000087882 8 1 -0.000025540 -0.000007177 -0.000015076 9 1 0.000016573 0.000002010 -0.000007163 10 1 0.000019911 0.000021838 0.000019074 11 6 -0.000096446 0.000018759 -0.000129292 12 1 -0.000013203 0.000158854 0.000237167 13 1 -0.000064850 -0.000014464 -0.000029072 14 1 0.000070126 -0.000027850 -0.000020163 15 1 0.000148149 -0.004545839 -0.004424419 16 8 -0.006108920 0.002647999 0.001793168 17 1 -0.000694136 0.000414323 0.000293723 18 7 0.003197069 -0.001650726 0.000145335 19 8 -0.000551544 0.000219666 0.000045322 20 1 0.000128144 0.000278559 -0.000055523 21 1 0.000147520 -0.000118387 -0.000066734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108920 RMS 0.001565193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.27629 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906014 -0.411217 0.103885 2 8 0 -0.346542 -0.639379 -1.136307 3 1 0 0.732290 0.929484 0.759227 4 8 0 2.108850 -0.952598 -0.849966 5 1 0 2.372970 -1.809632 -0.512928 6 1 0 0.653747 -0.852887 -1.043735 7 6 0 -2.418361 -0.366507 -0.030384 8 1 0 -2.762820 -1.334656 -0.395660 9 1 0 -2.894083 -0.166979 0.932163 10 1 0 -2.714940 0.401718 -0.745572 11 6 0 -0.437144 -1.373855 1.186376 12 1 0 0.650667 -1.405756 1.231140 13 1 0 -0.826148 -1.081635 2.164472 14 1 0 -0.813155 -2.370317 0.950488 15 1 0 2.214178 -0.187380 -0.024641 16 8 0 2.107050 0.701047 0.891302 17 1 0 2.625934 1.470094 0.651447 18 7 0 -0.401005 0.982190 0.515044 19 8 0 -0.565156 1.881006 -0.549481 20 1 0 -0.372801 1.303917 -1.311535 21 1 0 -0.946419 1.362227 1.286235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379545 0.000000 3 H 2.216075 2.686682 0.000000 4 O 3.208166 2.491796 2.833135 0.000000 5 H 3.617700 3.025531 3.436999 0.958050 0.000000 6 H 1.986192 1.027002 2.536472 1.471331 2.037853 7 C 1.518955 2.364309 3.497096 4.637980 5.027157 8 H 2.133076 2.621138 4.321560 4.907701 5.159039 9 H 2.167514 3.315373 3.792456 5.368661 5.703371 10 H 2.157465 2.616461 3.798204 5.011390 5.552569 11 C 1.522595 2.437729 2.618282 3.287283 3.312744 12 H 2.164039 2.680777 2.383843 2.581211 2.484192 13 H 2.168377 3.364633 2.906551 4.209240 4.234714 14 H 2.136219 2.751107 3.648790 3.713445 3.550682 15 H 3.130850 2.827966 2.014405 1.130404 1.701570 16 O 3.306918 3.453701 1.399854 2.401366 2.888958 17 H 4.039036 4.059748 1.972249 2.896732 3.489464 18 N 1.538073 2.315041 1.160500 3.450512 4.067669 19 O 2.407771 2.597017 2.074000 3.907674 4.717492 20 H 2.286791 1.951356 2.376864 3.385779 4.227436 21 H 2.131827 3.199217 1.811923 4.388216 4.931127 6 7 8 9 10 6 H 0.000000 7 C 3.271283 0.000000 8 H 3.510702 1.090592 0.000000 9 H 4.118464 1.092072 1.773081 0.000000 10 H 3.607075 1.090699 1.771928 1.780535 0.000000 11 C 2.536700 2.533866 2.813031 2.749131 3.474686 12 H 2.341096 3.477127 3.781986 3.766856 4.301356 13 H 3.540482 2.804273 3.220092 2.575177 3.773094 14 H 2.903674 2.748464 2.585711 3.030726 3.765314 15 H 1.978989 4.636005 5.120977 5.197136 5.016272 16 O 2.875964 4.740098 5.432862 5.076068 5.101034 17 H 3.487034 5.411369 6.164554 5.764495 5.622991 18 N 2.628650 2.487208 3.431520 2.776692 2.698221 19 O 3.033840 2.958910 3.897932 3.437065 2.616929 20 H 2.403605 2.935299 3.676015 3.681655 2.572915 21 H 3.591103 2.624619 3.660774 2.501447 2.859805 11 12 13 14 15 11 C 0.000000 12 H 1.089199 0.000000 13 H 1.092423 1.776836 0.000000 14 H 1.090855 1.775364 1.770488 0.000000 15 H 3.147029 2.346485 3.851687 3.857569 0.000000 16 O 3.296241 2.583633 3.660952 4.238440 1.280519 17 H 4.213863 3.536699 4.551641 5.163867 1.836807 18 N 2.450090 2.705752 2.675955 3.405699 2.915191 19 O 3.691031 3.930857 4.026277 4.514993 3.504052 20 H 3.662535 3.854219 4.240166 4.337125 3.251542 21 H 2.784866 3.196162 2.599660 3.749983 3.756201 16 17 18 19 20 16 O 0.000000 17 H 0.958230 0.000000 18 N 2.551657 3.069042 0.000000 19 O 3.257122 3.434259 1.402864 0.000000 20 H 3.371291 3.587942 1.854911 0.975069 0.000000 21 H 3.149095 3.629917 1.018155 1.945339 2.660986 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1804420 1.3897549 1.1874192 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8997180119 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8852539606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.759481264 A.U. after 10 cycles Convg = 0.4814D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244542 0.002485353 0.001995817 2 8 -0.003334574 -0.000273055 -0.001635216 3 1 0.004036708 -0.000449564 0.000119832 4 8 0.004822451 0.000069525 0.001050503 5 1 0.000771328 0.000305075 0.000426321 6 1 -0.001400609 0.000023023 -0.000278644 7 6 0.000007790 -0.000188181 -0.000109616 8 1 -0.000036541 -0.000009790 -0.000017572 9 1 0.000016576 0.000004926 -0.000009370 10 1 0.000025336 0.000025020 0.000021197 11 6 -0.000134621 0.000023237 -0.000160494 12 1 -0.000013652 0.000178940 0.000263527 13 1 -0.000072262 -0.000017455 -0.000031575 14 1 0.000079611 -0.000033585 -0.000021983 15 1 0.000288974 -0.004857277 -0.004698917 16 8 -0.007403738 0.003705809 0.002629783 17 1 -0.000842762 0.000535160 0.000374013 18 7 0.003792489 -0.002002226 0.000211361 19 8 -0.000674578 0.000294267 0.000021521 20 1 0.000156708 0.000324264 -0.000061916 21 1 0.000159908 -0.000143467 -0.000088573 ------------------------------------------------------------------- Cartesian Forces: Max 0.007403738 RMS 0.001824040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 0.32251 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906072 -0.410606 0.104363 2 8 0 -0.347144 -0.639430 -1.136600 3 1 0 0.743857 0.928162 0.759524 4 8 0 2.109709 -0.952670 -0.849863 5 1 0 2.375163 -1.808868 -0.511778 6 1 0 0.649834 -0.852841 -1.044507 7 6 0 -2.418362 -0.366556 -0.030411 8 1 0 -2.762933 -1.334685 -0.395711 9 1 0 -2.894043 -0.166962 0.932135 10 1 0 -2.714864 0.401790 -0.745512 11 6 0 -0.437179 -1.373848 1.186337 12 1 0 0.650624 -1.405254 1.231875 13 1 0 -0.826353 -1.081688 2.164386 14 1 0 -0.812924 -2.370415 0.950426 15 1 0 2.215129 -0.200722 -0.037508 16 8 0 2.105687 0.701765 0.891820 17 1 0 2.623465 1.471731 0.652565 18 7 0 -0.400178 0.981766 0.515100 19 8 0 -0.565282 1.881063 -0.549480 20 1 0 -0.372340 1.304844 -1.311709 21 1 0 -0.945968 1.361808 1.285968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380127 0.000000 3 H 2.223467 2.691267 0.000000 4 O 3.209255 2.493284 2.827226 0.000000 5 H 3.619568 3.028026 3.430554 0.958041 0.000000 6 H 1.984016 1.023714 2.536797 1.476173 2.043172 7 C 1.518922 2.363908 3.507125 4.638799 5.028903 8 H 2.133525 2.620751 4.330431 4.908649 5.161236 9 H 2.167163 3.315055 3.803080 5.369394 5.704847 10 H 2.157313 2.615949 3.808537 5.012180 5.554279 11 C 1.522617 2.437932 2.622263 3.287877 3.313926 12 H 2.164235 2.681735 2.382570 2.582130 2.485411 13 H 2.168041 3.364780 2.911820 4.209846 4.235605 14 H 2.136668 2.751170 3.652482 3.713869 3.552081 15 H 3.131465 2.822359 2.018484 1.111962 1.684243 16 O 3.305775 3.453936 1.386844 2.402214 2.888941 17 H 4.037493 4.059881 1.959549 2.898095 3.489939 18 N 1.537314 2.314996 1.171082 3.450319 4.067510 19 O 2.407363 2.597149 2.082152 3.908433 4.718393 20 H 2.287553 1.952306 2.382812 3.386774 4.228932 21 H 2.130547 3.198810 1.822280 4.388137 4.931023 6 7 8 9 10 6 H 0.000000 7 C 3.267827 0.000000 8 H 3.507149 1.090618 0.000000 9 H 4.115411 1.092064 1.773117 0.000000 10 H 3.603427 1.090705 1.772010 1.780473 0.000000 11 C 2.535688 2.533811 2.813102 2.749068 3.474591 12 H 2.342451 3.477203 3.782379 3.766680 4.301392 13 H 3.539562 2.804112 3.220008 2.574978 3.772889 14 H 2.902146 2.748623 2.585993 3.030940 3.765462 15 H 1.972170 4.636463 5.118133 5.200479 5.016883 16 O 2.878484 4.739076 5.432157 5.074802 5.099858 17 H 3.489829 5.409785 6.163452 5.762497 5.621134 18 N 2.626915 2.487694 3.431929 2.777203 2.698756 19 O 3.032456 2.958907 3.897994 3.436964 2.616750 20 H 2.402465 2.936240 3.677105 3.682395 2.573616 21 H 3.589202 2.624507 3.660667 2.501466 2.859640 11 12 13 14 15 11 C 0.000000 12 H 1.089209 0.000000 13 H 1.092426 1.776438 0.000000 14 H 1.090864 1.775591 1.770508 0.000000 15 H 3.147818 2.347319 3.856818 3.853918 0.000000 16 O 3.295615 2.583094 3.660189 4.237926 1.300042 17 H 4.213048 3.536205 4.550472 5.163291 1.854734 18 N 2.449662 2.704777 2.675745 3.405435 2.922924 19 O 3.691059 3.930844 4.026303 4.515098 3.510930 20 H 3.663308 3.854985 4.240861 4.338075 3.253508 21 H 2.784350 3.195100 2.599345 3.749637 3.766380 16 17 18 19 20 16 O 0.000000 17 H 0.958219 0.000000 18 N 2.549446 3.066167 0.000000 19 O 3.256096 3.432283 1.403326 0.000000 20 H 3.370439 3.586234 1.855367 0.974807 0.000000 21 H 3.147000 3.626863 1.018114 1.945101 2.660869 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1800854 1.3897292 1.1874424 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8912665768 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8768021230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.759899222 A.U. after 10 cycles Convg = 0.4683D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278459 0.002933666 0.002251000 2 8 -0.003848176 -0.000329849 -0.001845198 3 1 0.004948901 -0.000543102 0.000190682 4 8 0.005332196 -0.001102575 -0.000000945 5 1 0.000848303 0.000268923 0.000409686 6 1 -0.001455908 -0.000001185 -0.000286725 7 6 -0.000012994 -0.000236498 -0.000125930 8 1 -0.000048238 -0.000012044 -0.000020347 9 1 0.000013568 0.000008027 -0.000011365 10 1 0.000030758 0.000028604 0.000023241 11 6 -0.000174426 0.000035184 -0.000189866 12 1 -0.000016090 0.000194102 0.000280152 13 1 -0.000079333 -0.000021382 -0.000032663 14 1 0.000090311 -0.000038999 -0.000024290 15 1 0.000450132 -0.004808753 -0.004615457 16 8 -0.008734060 0.004771637 0.003451355 17 1 -0.000997536 0.000659061 0.000451891 18 7 0.004382194 -0.002375112 0.000284778 19 8 -0.000805084 0.000375653 -0.000010753 20 1 0.000184666 0.000364355 -0.000066839 21 1 0.000169274 -0.000169715 -0.000112407 ------------------------------------------------------------------- Cartesian Forces: Max 0.008734060 RMS 0.002082310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 0.36873 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906135 -0.409930 0.104866 2 8 0 -0.347795 -0.639489 -1.136910 3 1 0 0.757100 0.926670 0.759978 4 8 0 2.110597 -0.952945 -0.849954 5 1 0 2.377426 -1.808262 -0.510758 6 1 0 0.646052 -0.852871 -1.045249 7 6 0 -2.418369 -0.366612 -0.030439 8 1 0 -2.763072 -1.334719 -0.395768 9 1 0 -2.894018 -0.166938 0.932102 10 1 0 -2.714777 0.401868 -0.745450 11 6 0 -0.437221 -1.373838 1.186294 12 1 0 0.650577 -1.404747 1.232603 13 1 0 -0.826566 -1.081749 2.164303 14 1 0 -0.812677 -2.370522 0.950360 15 1 0 2.216450 -0.212856 -0.049106 16 8 0 2.104183 0.702612 0.892435 17 1 0 2.620719 1.473605 0.653817 18 7 0 -0.399278 0.981294 0.515170 19 8 0 -0.565422 1.881130 -0.549485 20 1 0 -0.371833 1.305818 -1.311886 21 1 0 -0.945520 1.361341 1.285653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380742 0.000000 3 H 2.232044 2.696633 0.000000 4 O 3.210486 2.494853 2.820779 0.000000 5 H 3.621615 3.030664 3.423460 0.958028 0.000000 6 H 1.981980 1.020621 2.537311 1.480894 2.048440 7 C 1.518893 2.363475 3.518656 4.639712 5.030776 8 H 2.134030 2.620343 4.340649 4.909653 5.163544 9 H 2.166805 3.314719 3.815267 5.370261 5.706479 10 H 2.157137 2.615391 3.820427 5.013051 5.556103 11 C 1.522657 2.438143 2.626877 3.288592 3.315260 12 H 2.164441 2.682715 2.381224 2.583182 2.486792 13 H 2.167707 3.364940 2.917854 4.210613 4.236665 14 H 2.137174 2.751234 3.656763 3.714322 3.553555 15 H 3.132584 2.817923 2.020604 1.095580 1.668639 16 O 3.304546 3.454225 1.371999 2.403504 2.889308 17 H 4.035809 4.060043 1.945119 2.899948 3.490856 18 N 1.536476 2.314942 1.183269 3.450264 4.067461 19 O 2.406911 2.597297 2.091591 3.909392 4.719477 20 H 2.288331 1.953308 2.389741 3.387898 4.230570 21 H 2.129134 3.198344 1.834171 4.388233 4.931069 6 7 8 9 10 6 H 0.000000 7 C 3.264501 0.000000 8 H 3.503731 1.090649 0.000000 9 H 4.112483 1.092061 1.773160 0.000000 10 H 3.599920 1.090715 1.772101 1.780406 0.000000 11 C 2.534694 2.533750 2.813189 2.749013 3.474482 12 H 2.343757 3.477274 3.782790 3.766514 4.301414 13 H 3.538674 2.803953 3.219940 2.574793 3.772681 14 H 2.900622 2.748794 2.586308 3.031187 3.765621 15 H 1.966742 4.637406 5.116092 5.204014 5.017947 16 O 2.881023 4.737975 5.431423 5.073431 5.098577 17 H 3.492653 5.408051 6.162266 5.760308 5.619083 18 N 2.625222 2.488226 3.432382 2.777768 2.699340 19 O 3.031207 2.958913 3.898073 3.436865 2.616553 20 H 2.401484 2.937250 3.678278 3.683193 2.574367 21 H 3.587331 2.624348 3.660520 2.501456 2.859413 11 12 13 14 15 11 C 0.000000 12 H 1.089223 0.000000 13 H 1.092431 1.776047 0.000000 14 H 1.090876 1.775808 1.770533 0.000000 15 H 3.148978 2.348476 3.861878 3.850982 0.000000 16 O 3.294955 2.582565 3.659355 4.237402 1.318023 17 H 4.212180 3.535727 4.549195 5.162698 1.871278 18 N 2.449182 2.703720 2.675512 3.405137 2.930262 19 O 3.691095 3.930837 4.026350 4.515220 3.517666 20 H 3.664114 3.855763 4.241598 4.339075 3.255794 21 H 2.783782 3.193992 2.599012 3.749249 3.775941 16 17 18 19 20 16 O 0.000000 17 H 0.958217 0.000000 18 N 2.547020 3.063002 0.000000 19 O 3.254970 3.430089 1.403851 0.000000 20 H 3.369502 3.584342 1.855856 0.974534 0.000000 21 H 3.144714 3.623518 1.018066 1.944836 2.660715 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1795559 1.3896821 1.1874476 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8753735007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8609089870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.760343518 A.U. after 10 cycles Convg = 0.3359D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309086 0.003396576 0.002477357 2 8 -0.004360079 -0.000390500 -0.002040803 3 1 0.005970782 -0.000632695 0.000290364 4 8 0.005790496 -0.002467679 -0.001245076 5 1 0.000908213 0.000209685 0.000367636 6 1 -0.001449995 -0.000035069 -0.000286925 7 6 -0.000043904 -0.000286136 -0.000134981 8 1 -0.000060134 -0.000014008 -0.000023514 9 1 0.000007723 0.000011228 -0.000013525 10 1 0.000036447 0.000032090 0.000025648 11 6 -0.000220334 0.000051638 -0.000216185 12 1 -0.000024788 0.000194654 0.000287038 13 1 -0.000085750 -0.000026301 -0.000032067 14 1 0.000100407 -0.000044310 -0.000027013 15 1 0.000616442 -0.004452930 -0.004245525 16 8 -0.010100322 0.005772527 0.004193802 17 1 -0.001157325 0.000781409 0.000522238 18 7 0.004941559 -0.002766961 0.000365694 19 8 -0.000944622 0.000466060 -0.000055814 20 1 0.000211580 0.000397966 -0.000069928 21 1 0.000172690 -0.000197243 -0.000138420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010100322 RMS 0.002353457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 0.41492 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906200 -0.409195 0.105386 2 8 0 -0.348487 -0.639554 -1.137232 3 1 0 0.772209 0.925037 0.760656 4 8 0 2.111504 -0.953418 -0.850234 5 1 0 2.379707 -1.807841 -0.509910 6 1 0 0.642508 -0.852986 -1.045951 7 6 0 -2.418382 -0.366676 -0.030467 8 1 0 -2.763235 -1.334755 -0.395831 9 1 0 -2.894011 -0.166907 0.932065 10 1 0 -2.714681 0.401950 -0.745384 11 6 0 -0.437273 -1.373825 1.186249 12 1 0 0.650513 -1.404283 1.233305 13 1 0 -0.826783 -1.081820 2.164228 14 1 0 -0.812420 -2.370636 0.950291 15 1 0 2.218107 -0.223321 -0.059044 16 8 0 2.102548 0.703558 0.893122 17 1 0 2.617710 1.475687 0.655171 18 7 0 -0.398323 0.980778 0.515254 19 8 0 -0.565578 1.881209 -0.549498 20 1 0 -0.371286 1.306823 -1.312058 21 1 0 -0.945097 1.360828 1.285284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381378 0.000000 3 H 2.242010 2.702939 0.000000 4 O 3.211841 2.496485 2.813764 0.000000 5 H 3.623807 3.033393 3.415700 0.958015 0.000000 6 H 1.980157 1.017820 2.538113 1.485376 2.053521 7 C 1.518868 2.363018 3.531893 4.640706 5.032741 8 H 2.134587 2.619921 4.352411 4.910701 5.165915 9 H 2.166448 3.314374 3.829215 5.371254 5.708245 10 H 2.156935 2.614794 3.834081 5.013988 5.558004 11 C 1.522717 2.438360 2.632250 3.289418 3.316730 12 H 2.164660 2.683702 2.379903 2.584359 2.488327 13 H 2.167386 3.365115 2.924767 4.211532 4.237888 14 H 2.137735 2.751296 3.661757 3.714799 3.555081 15 H 3.134147 2.814808 2.020212 1.081844 1.655325 16 O 3.303228 3.454542 1.355140 2.405190 2.890059 17 H 4.033978 4.060206 1.928786 2.902247 3.492222 18 N 1.535564 2.314880 1.197277 3.450348 4.067531 19 O 2.406417 2.597461 2.102485 3.910539 4.720737 20 H 2.289104 1.954345 2.397808 3.389132 4.232320 21 H 2.127594 3.197820 1.847779 4.388506 4.931278 6 7 8 9 10 6 H 0.000000 7 C 3.261404 0.000000 8 H 3.500549 1.090684 0.000000 9 H 4.109771 1.092062 1.773212 0.000000 10 H 3.596655 1.090727 1.772199 1.780335 0.000000 11 C 2.533755 2.533681 2.813290 2.748967 3.474359 12 H 2.344994 3.477336 3.783198 3.766363 4.301420 13 H 3.537856 2.803803 3.219895 2.574631 3.772476 14 H 2.899148 2.748973 2.586652 3.031463 3.765785 15 H 1.962900 4.638793 5.114927 5.207613 5.019405 16 O 2.883496 4.736796 5.430651 5.071966 5.097192 17 H 3.495420 5.406166 6.160987 5.757938 5.616837 18 N 2.623620 2.488792 3.432868 2.778376 2.699957 19 O 3.030142 2.958929 3.898170 3.436773 2.616337 20 H 2.400701 2.938312 3.679515 3.684035 2.575153 21 H 3.585543 2.624127 3.660320 2.501401 2.859106 11 12 13 14 15 11 C 0.000000 12 H 1.089229 0.000000 13 H 1.092441 1.775669 0.000000 14 H 1.090891 1.775981 1.770563 0.000000 15 H 3.150469 2.349934 3.866693 3.848872 0.000000 16 O 3.294258 2.582078 3.658451 4.236859 1.333821 17 H 4.211256 3.535298 4.547815 5.162082 1.885845 18 N 2.448654 2.702623 2.675258 3.404807 2.936899 19 O 3.691141 3.930867 4.026422 4.515360 3.523988 20 H 3.664937 3.856558 4.242364 4.340106 3.258273 21 H 2.783167 3.192884 2.598667 3.748819 3.784522 16 17 18 19 20 16 O 0.000000 17 H 0.958225 0.000000 18 N 2.544404 3.059569 0.000000 19 O 3.253754 3.427681 1.404438 0.000000 20 H 3.368472 3.582262 1.856369 0.974252 0.000000 21 H 3.142282 3.619921 1.018011 1.944546 2.660519 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1788711 1.3896159 1.1874357 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8509194129 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8364553120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.760815705 A.U. after 10 cycles Convg = 0.4634D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 8.27D-02 6.12D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.95D-03 1.67D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 1.53D-04 1.89D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.22D-06 1.59D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 6.81D-09 1.08D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.03D-11 7.71D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 313 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320530 0.003881595 0.002675312 2 8 -0.004812665 -0.000457574 -0.002216035 3 1 0.007176810 -0.000707455 0.000421674 4 8 0.006180347 -0.003793973 -0.002454184 5 1 0.000947689 0.000135485 0.000309781 6 1 -0.001407723 -0.000068908 -0.000283378 7 6 -0.000067169 -0.000336053 -0.000137465 8 1 -0.000078337 -0.000021054 -0.000029227 9 1 -0.000002706 0.000015310 -0.000013495 10 1 0.000040311 0.000040665 0.000024356 11 6 -0.000273673 0.000058212 -0.000235697 12 1 -0.000030386 0.000176686 0.000286211 13 1 -0.000097435 -0.000034519 -0.000018590 14 1 0.000108815 -0.000049441 -0.000034181 15 1 0.000749331 -0.003988364 -0.003775757 16 8 -0.011540437 0.006659492 0.004799804 17 1 -0.001318786 0.000904025 0.000583250 18 7 0.005432955 -0.003175705 0.000463555 19 8 -0.001089531 0.000561383 -0.000128188 20 1 0.000240432 0.000424800 -0.000071084 21 1 0.000162685 -0.000224609 -0.000166661 ------------------------------------------------------------------- Cartesian Forces: Max 0.011540437 RMS 0.002645100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04619 NET REACTION COORDINATE UP TO THIS POINT = 0.46111 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906260 -0.408428 0.105895 2 8 0 -0.349172 -0.639626 -1.137549 3 1 0 0.789761 0.923387 0.761810 4 8 0 2.112379 -0.954006 -0.850632 5 1 0 2.381770 -1.807648 -0.509317 6 1 0 0.639462 -0.853147 -1.046564 7 6 0 -2.418399 -0.366746 -0.030492 8 1 0 -2.763437 -1.334798 -0.395897 9 1 0 -2.894023 -0.166868 0.932034 10 1 0 -2.714581 0.402042 -0.745320 11 6 0 -0.437329 -1.373815 1.186203 12 1 0 0.650435 -1.403948 1.233912 13 1 0 -0.826988 -1.081909 2.164186 14 1 0 -0.812182 -2.370752 0.950214 15 1 0 2.219820 -0.231573 -0.066824 16 8 0 2.100848 0.704524 0.893808 17 1 0 2.614669 1.477765 0.656475 18 7 0 -0.397445 0.980241 0.515341 19 8 0 -0.565739 1.881294 -0.549528 20 1 0 -0.370739 1.307769 -1.312198 21 1 0 -0.944817 1.360300 1.284856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382010 0.000000 3 H 2.253984 2.710672 0.000000 4 O 3.213220 2.498077 2.806045 0.000000 5 H 3.625941 3.035950 3.407170 0.958005 0.000000 6 H 1.978685 1.015513 2.539464 1.489311 2.057995 7 C 1.518850 2.362571 3.547461 4.641709 5.034591 8 H 2.135196 2.619540 4.366337 4.911759 5.168134 9 H 2.166116 3.314053 3.845504 5.372295 5.709961 10 H 2.156723 2.614207 3.850150 5.014928 5.559786 11 C 1.522805 2.438572 2.638749 3.290282 3.318181 12 H 2.164897 2.684628 2.378819 2.585547 2.489848 13 H 2.167123 3.365320 2.932874 4.212525 4.239156 14 H 2.138326 2.751351 3.667842 3.715276 3.556494 15 H 3.135839 2.812948 2.016341 1.071358 1.645006 16 O 3.301843 3.454815 1.335767 2.407057 2.891139 17 H 4.032098 4.060323 1.910162 2.904682 3.493889 18 N 1.534582 2.314810 1.213853 3.450567 4.067713 19 O 2.405902 2.597635 2.115319 3.911766 4.722047 20 H 2.289783 1.955330 2.407492 3.390361 4.233999 21 H 2.125991 3.197272 1.863661 4.388938 4.931647 6 7 8 9 10 6 H 0.000000 7 C 3.258758 0.000000 8 H 3.497868 1.090732 0.000000 9 H 4.107475 1.092074 1.773278 0.000000 10 H 3.593863 1.090751 1.772314 1.780275 0.000000 11 C 2.532948 2.533609 2.813421 2.748939 3.474237 12 H 2.346076 3.477391 3.783593 3.766255 4.301429 13 H 3.537191 2.803687 3.219909 2.574516 3.772313 14 H 2.897847 2.749138 2.587008 3.031748 3.765945 15 H 1.960554 4.640331 5.114513 5.210882 5.020969 16 O 2.885659 4.735562 5.429866 5.070456 5.095742 17 H 3.497847 5.404251 6.159710 5.755558 5.614545 18 N 2.622219 2.489290 3.433319 2.778920 2.700500 19 O 3.029311 2.958958 3.898298 3.436699 2.616112 20 H 2.400130 2.939335 3.680731 3.684848 2.575905 21 H 3.583965 2.623790 3.660036 2.501226 2.858660 11 12 13 14 15 11 C 0.000000 12 H 1.089227 0.000000 13 H 1.092471 1.775358 0.000000 14 H 1.090912 1.776075 1.770611 0.000000 15 H 3.152021 2.351456 3.870854 3.847530 0.000000 16 O 3.293529 2.581670 3.657517 4.236301 1.346567 17 H 4.210323 3.534957 4.546441 5.161461 1.897605 18 N 2.448107 2.701620 2.675007 3.404450 2.942360 19 O 3.691204 3.930973 4.026546 4.515513 3.529384 20 H 3.665698 3.857315 4.243109 4.341072 3.260602 21 H 2.782564 3.191941 2.598363 3.748376 3.791573 16 17 18 19 20 16 O 0.000000 17 H 0.958249 0.000000 18 N 2.541796 3.056187 0.000000 19 O 3.252491 3.425242 1.405050 0.000000 20 H 3.367359 3.580117 1.856849 0.973972 0.000000 21 H 3.139911 3.616435 1.017947 1.944248 2.660267 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1781121 1.3895399 1.1874132 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.8182510973 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.8037880272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.761330448 A.U. after 10 cycles Convg = 0.4760D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361894 0.004425903 0.002866007 2 8 -0.005169043 -0.000574841 -0.002390170 3 1 0.008581759 -0.000815417 0.000585254 4 8 0.006574309 -0.004851261 -0.003395813 5 1 0.000981049 0.000066984 0.000253062 6 1 -0.001414701 -0.000086910 -0.000290489 7 6 -0.000147467 -0.000424046 -0.000151323 8 1 -0.000095080 -0.000014483 -0.000031668 9 1 -0.000007735 0.000017932 -0.000019456 10 1 0.000052252 0.000037304 0.000035341 11 6 -0.000368274 0.000085538 -0.000262834 12 1 -0.000037286 0.000157167 0.000284479 13 1 -0.000088509 -0.000039663 -0.000034698 14 1 0.000112033 -0.000055902 -0.000029381 15 1 0.000850775 -0.003696038 -0.003460998 16 8 -0.013001055 0.007491890 0.005303942 17 1 -0.001489668 0.001014472 0.000635227 18 7 0.005926914 -0.003618052 0.000640965 19 8 -0.001280224 0.000690933 -0.000254537 20 1 0.000259712 0.000452164 -0.000062785 21 1 0.000122134 -0.000263673 -0.000220126 ------------------------------------------------------------------- Cartesian Forces: Max 0.013001055 RMS 0.002959705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 0.50731 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906324 -0.407651 0.106384 2 8 0 -0.349833 -0.639705 -1.137857 3 1 0 0.808109 0.921668 0.763136 4 8 0 2.113220 -0.954660 -0.851098 5 1 0 2.383733 -1.807581 -0.508872 6 1 0 0.636657 -0.853330 -1.047143 7 6 0 -2.418431 -0.366824 -0.030518 8 1 0 -2.763647 -1.334831 -0.395966 9 1 0 -2.894046 -0.166830 0.931995 10 1 0 -2.714470 0.402120 -0.745247 11 6 0 -0.437398 -1.373798 1.186155 12 1 0 0.650351 -1.403657 1.234468 13 1 0 -0.827159 -1.081984 2.164119 14 1 0 -0.811959 -2.370869 0.950164 15 1 0 2.221562 -0.238710 -0.073483 16 8 0 2.099146 0.705500 0.894493 17 1 0 2.611575 1.479881 0.657768 18 7 0 -0.396572 0.979696 0.515444 19 8 0 -0.565911 1.881389 -0.549568 20 1 0 -0.370210 1.308684 -1.312316 21 1 0 -0.944630 1.359745 1.284375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.382630 0.000000 3 H 2.266648 2.718913 0.000000 4 O 3.214598 2.499611 2.798155 0.000000 5 H 3.628060 3.038410 3.398440 0.958003 0.000000 6 H 1.977383 1.013423 2.541087 1.492964 2.062184 7 C 1.518840 2.362152 3.563798 4.642710 5.036405 8 H 2.135806 2.619179 4.380952 4.912790 5.170276 9 H 2.165794 3.313747 3.862549 5.373342 5.711664 10 H 2.156478 2.613628 3.867003 5.015840 5.561504 11 C 1.522905 2.438769 2.645637 3.291159 3.319648 12 H 2.165142 2.685501 2.377851 2.586730 2.491386 13 H 2.166857 3.365486 2.941339 4.213500 4.240425 14 H 2.138947 2.751421 3.674288 3.715759 3.557882 15 H 3.137605 2.811719 2.011034 1.062547 1.636221 16 O 3.300465 3.455072 1.315584 2.409028 2.892404 17 H 4.030188 4.060401 1.890819 2.907236 3.495764 18 N 1.533593 2.314746 1.231249 3.450830 4.067952 19 O 2.405380 2.597824 2.128893 3.913034 4.723404 20 H 2.290400 1.956290 2.417792 3.391588 4.235661 21 H 2.124339 3.196684 1.880344 4.389437 4.932108 6 7 8 9 10 6 H 0.000000 7 C 3.256344 0.000000 8 H 3.495417 1.090763 0.000000 9 H 4.105378 1.092080 1.773333 0.000000 10 H 3.591288 1.090758 1.772404 1.780195 0.000000 11 C 2.532212 2.533532 2.813550 2.748907 3.474084 12 H 2.347082 3.477446 3.783970 3.766162 4.301409 13 H 3.536558 2.803575 3.219931 2.574423 3.772124 14 H 2.896661 2.749306 2.587378 3.032030 3.766090 15 H 1.959004 4.641960 5.114468 5.213981 5.022584 16 O 2.887694 4.734345 5.429087 5.068957 5.094280 17 H 3.500128 5.402316 6.158407 5.753149 5.612199 18 N 2.620921 2.489800 3.433766 2.779462 2.701035 19 O 3.028603 2.959003 3.898423 3.436632 2.615881 20 H 2.399667 2.940330 3.681903 3.685624 2.576622 21 H 3.582477 2.623370 3.659659 2.500964 2.858101 11 12 13 14 15 11 C 0.000000 12 H 1.089230 0.000000 13 H 1.092467 1.775039 0.000000 14 H 1.090934 1.776141 1.770634 0.000000 15 H 3.153598 2.352986 3.874620 3.846584 0.000000 16 O 3.292811 2.581305 3.656544 4.235762 1.357754 17 H 4.209384 3.534653 4.545012 5.160848 1.907981 18 N 2.447541 2.700632 2.674707 3.404088 2.947198 19 O 3.691272 3.931107 4.026652 4.515687 3.534329 20 H 3.666413 3.858037 4.243784 4.342012 3.262885 21 H 2.781940 3.191057 2.598036 3.747903 3.797843 16 17 18 19 20 16 O 0.000000 17 H 0.958273 0.000000 18 N 2.539187 3.052768 0.000000 19 O 3.251239 3.422760 1.405694 0.000000 20 H 3.366238 3.577930 1.857320 0.973691 0.000000 21 H 3.137613 3.612986 1.017870 1.943936 2.659957 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1773144 1.3894565 1.1873816 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7840470108 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7695850660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.761901730 A.U. after 10 cycles Convg = 0.4600D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391190 0.004981643 0.003050433 2 8 -0.005483921 -0.000689937 -0.002556258 3 1 0.010255779 -0.000969435 0.000825165 4 8 0.006916144 -0.005780226 -0.004203707 5 1 0.001000838 0.000002759 0.000192202 6 1 -0.001401461 -0.000102876 -0.000296362 7 6 -0.000200160 -0.000512809 -0.000161590 8 1 -0.000123668 -0.000024169 -0.000040641 9 1 -0.000017042 0.000021825 -0.000018328 10 1 0.000058063 0.000047827 0.000034622 11 6 -0.000446630 0.000106805 -0.000304530 12 1 -0.000026811 0.000148948 0.000274613 13 1 -0.000092962 -0.000041352 -0.000018911 14 1 0.000116439 -0.000062932 -0.000029734 15 1 0.000930657 -0.003423932 -0.003169850 16 8 -0.014416873 0.008236593 0.005692517 17 1 -0.001650151 0.001125495 0.000677369 18 7 0.006096724 -0.004060998 0.000781829 19 8 -0.001466476 0.000819425 -0.000400986 20 1 0.000282362 0.000476261 -0.000058327 21 1 0.000060338 -0.000298912 -0.000269526 ------------------------------------------------------------------- Cartesian Forces: Max 0.014416873 RMS 0.003270533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 0.55352 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906385 -0.406877 0.106844 2 8 0 -0.350448 -0.639788 -1.138147 3 1 0 0.827610 0.919822 0.764802 4 8 0 2.113996 -0.955334 -0.851592 5 1 0 2.385492 -1.807631 -0.508585 6 1 0 0.634196 -0.853513 -1.047667 7 6 0 -2.418465 -0.366907 -0.030544 8 1 0 -2.763893 -1.334874 -0.396044 9 1 0 -2.894081 -0.166788 0.931961 10 1 0 -2.714360 0.402209 -0.745183 11 6 0 -0.437468 -1.373781 1.186109 12 1 0 0.650298 -1.403401 1.234937 13 1 0 -0.827321 -1.082062 2.164091 14 1 0 -0.811747 -2.370986 0.950111 15 1 0 2.223236 -0.244571 -0.078883 16 8 0 2.097484 0.706442 0.895135 17 1 0 2.608547 1.481946 0.658983 18 7 0 -0.395801 0.979156 0.515554 19 8 0 -0.566083 1.881486 -0.549622 20 1 0 -0.369695 1.309538 -1.312410 21 1 0 -0.944604 1.359191 1.283851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383226 0.000000 3 H 2.280301 2.727896 0.000000 4 O 3.215915 2.501034 2.789933 0.000000 5 H 3.630057 3.040653 3.389322 0.958005 0.000000 6 H 1.976302 1.011626 2.543063 1.496203 2.065911 7 C 1.518835 2.361766 3.581235 4.643659 5.038076 8 H 2.136449 2.618889 4.396602 4.913795 5.172266 9 H 2.165501 3.313479 3.880676 5.374356 5.713268 10 H 2.156234 2.613094 3.885039 5.016699 5.563080 11 C 1.523022 2.438951 2.653023 3.292004 3.321041 12 H 2.165391 2.686285 2.376937 2.587814 2.492823 13 H 2.166654 3.365677 2.950313 4.214469 4.241675 14 H 2.139574 2.751483 3.681201 3.716205 3.559143 15 H 3.139325 2.811065 2.003843 1.055555 1.629149 16 O 3.299107 3.455277 1.294255 2.410980 2.893776 17 H 4.028307 4.060429 1.870540 2.909768 3.497754 18 N 1.532589 2.314684 1.249951 3.451148 4.068247 19 O 2.404862 2.598015 2.143569 3.914276 4.724729 20 H 2.290939 1.957194 2.429038 3.392745 4.237208 21 H 2.122688 3.196094 1.898210 4.390009 4.932659 6 7 8 9 10 6 H 0.000000 7 C 3.254237 0.000000 8 H 3.493326 1.090813 0.000000 9 H 4.103566 1.092096 1.773407 0.000000 10 H 3.589033 1.090781 1.772515 1.780132 0.000000 11 C 2.531580 2.533453 2.813712 2.748885 3.473941 12 H 2.347961 3.477509 3.784376 3.766116 4.301399 13 H 3.536051 2.803499 3.220018 2.574368 3.771982 14 H 2.895616 2.749465 2.587766 3.032314 3.766240 15 H 1.958163 4.643564 5.114764 5.216779 5.024155 16 O 2.889490 4.733154 5.428361 5.067505 5.092842 17 H 3.502155 5.400421 6.157164 5.750805 5.609889 18 N 2.619777 2.490237 3.434183 2.779926 2.701489 19 O 3.028025 2.959059 3.898581 3.436582 2.615645 20 H 2.399307 2.941276 3.683046 3.686362 2.577295 21 H 3.581152 2.622845 3.659215 2.500580 2.857417 11 12 13 14 15 11 C 0.000000 12 H 1.089265 0.000000 13 H 1.092490 1.774808 0.000000 14 H 1.090962 1.776210 1.770681 0.000000 15 H 3.155101 2.354388 3.877914 3.845983 0.000000 16 O 3.292107 2.580939 3.655609 4.235234 1.367095 17 H 4.208473 3.534358 4.543641 5.160257 1.916708 18 N 2.446976 2.699707 2.674416 3.403719 2.951308 19 O 3.691350 3.931249 4.026798 4.515868 3.538646 20 H 3.667068 3.858679 4.244435 4.342887 3.264986 21 H 2.781344 3.190302 2.597748 3.747433 3.803197 16 17 18 19 20 16 O 0.000000 17 H 0.958311 0.000000 18 N 2.536715 3.049504 0.000000 19 O 3.250021 3.420327 1.406342 0.000000 20 H 3.365108 3.575758 1.857765 0.973416 0.000000 21 H 3.135519 3.609766 1.017788 1.943630 2.659617 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1765239 1.3893682 1.1873447 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7485067578 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7340460508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.762547005 A.U. after 10 cycles Convg = 0.4486D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439150 0.005571856 0.003242351 2 8 -0.005731857 -0.000821085 -0.002722347 3 1 0.012204533 -0.001071052 0.001101439 4 8 0.007239894 -0.006472715 -0.004775983 5 1 0.001014785 -0.000053858 0.000136243 6 1 -0.001413488 -0.000107247 -0.000305875 7 6 -0.000269825 -0.000625727 -0.000188213 8 1 -0.000155634 -0.000025536 -0.000048046 9 1 -0.000022320 0.000024840 -0.000020658 10 1 0.000067764 0.000052708 0.000040341 11 6 -0.000518299 0.000126875 -0.000339231 12 1 -0.000054174 0.000118667 0.000268351 13 1 -0.000088935 -0.000045550 -0.000017598 14 1 0.000120482 -0.000070284 -0.000027412 15 1 0.000990075 -0.003309955 -0.003036559 16 8 -0.015762003 0.008882685 0.006009216 17 1 -0.001816568 0.001225547 0.000714740 18 7 0.006026174 -0.004525974 0.000939824 19 8 -0.001665603 0.000963421 -0.000588311 20 1 0.000303916 0.000500663 -0.000049853 21 1 -0.000029767 -0.000338280 -0.000332416 ------------------------------------------------------------------- Cartesian Forces: Max 0.015762003 RMS 0.003580282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.59975 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906445 -0.406121 0.107274 2 8 0 -0.351010 -0.639874 -1.138417 3 1 0 0.847943 0.918098 0.766720 4 8 0 2.114709 -0.955984 -0.852074 5 1 0 2.387055 -1.807753 -0.508415 6 1 0 0.632002 -0.853673 -1.048145 7 6 0 -2.418504 -0.366996 -0.030570 8 1 0 -2.764162 -1.334916 -0.396125 9 1 0 -2.894118 -0.166748 0.931928 10 1 0 -2.714248 0.402295 -0.745117 11 6 0 -0.437541 -1.373764 1.186062 12 1 0 0.650208 -1.403250 1.235345 13 1 0 -0.827454 -1.082134 2.164067 14 1 0 -0.811563 -2.371100 0.950072 15 1 0 2.224794 -0.249620 -0.083492 16 8 0 2.095901 0.707327 0.895727 17 1 0 2.605647 1.483903 0.660101 18 7 0 -0.395149 0.978632 0.515668 19 8 0 -0.566254 1.881587 -0.549690 20 1 0 -0.369214 1.310324 -1.312478 21 1 0 -0.944745 1.358643 1.283289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383797 0.000000 3 H 2.294842 2.737574 0.000000 4 O 3.217152 2.502337 2.781614 0.000000 5 H 3.631912 3.042671 3.380103 0.958011 0.000000 6 H 1.975377 1.010036 2.545493 1.499110 2.069248 7 C 1.518834 2.361423 3.599557 4.644545 5.039594 8 H 2.137097 2.618660 4.413114 4.914759 5.174091 9 H 2.165225 3.313243 3.899641 5.375305 5.714742 10 H 2.155983 2.612603 3.903960 5.017488 5.564498 11 C 1.523151 2.439116 2.661005 3.292798 3.322339 12 H 2.165636 2.686993 2.376419 2.588847 2.494185 13 H 2.166479 3.365857 2.959807 4.215370 4.242846 14 H 2.140200 2.751552 3.688685 3.716632 3.560295 15 H 3.140945 2.810682 1.995531 1.049661 1.623166 16 O 3.297803 3.455440 1.272190 2.412834 2.895170 17 H 4.026486 4.060408 1.849602 2.912171 3.499744 18 N 1.531584 2.314629 1.269633 3.451499 4.068580 19 O 2.404358 2.598210 2.158981 3.915458 4.725988 20 H 2.291396 1.958036 2.440979 3.393818 4.238625 21 H 2.121054 3.195505 1.916938 4.390619 4.933270 6 7 8 9 10 6 H 0.000000 7 C 3.252368 0.000000 8 H 3.491512 1.090861 0.000000 9 H 4.101960 1.092113 1.773480 0.000000 10 H 3.587015 1.090803 1.772623 1.780068 0.000000 11 C 2.531027 2.533375 2.813892 2.748862 3.473793 12 H 2.348764 3.477550 3.784743 3.766065 4.301371 13 H 3.535606 2.803444 3.220143 2.574335 3.771853 14 H 2.894708 2.749609 2.588158 3.032578 3.766377 15 H 1.957656 4.645082 5.115201 5.219310 5.025622 16 O 2.891082 4.732024 5.427693 5.066123 5.091458 17 H 3.503945 5.398606 6.155989 5.748561 5.607655 18 N 2.618758 2.490594 3.434544 2.780290 2.701844 19 O 3.027527 2.959128 3.898753 3.436542 2.615411 20 H 2.398997 2.942156 3.684125 3.687038 2.577907 21 H 3.579952 2.622217 3.658684 2.500066 2.856602 11 12 13 14 15 11 C 0.000000 12 H 1.089264 0.000000 13 H 1.092508 1.774577 0.000000 14 H 1.090992 1.776200 1.770726 0.000000 15 H 3.156500 2.355741 3.880826 3.845568 0.000000 16 O 3.291437 2.580679 3.654703 4.234739 1.375220 17 H 4.207598 3.534162 4.542316 5.159695 1.924339 18 N 2.446424 2.698901 2.674110 3.403353 2.954944 19 O 3.691438 3.931448 4.026952 4.516061 3.542504 20 H 3.667656 3.859289 4.245022 4.343696 3.266911 21 H 2.780783 3.189706 2.597484 3.746966 3.807962 16 17 18 19 20 16 O 0.000000 17 H 0.958348 0.000000 18 N 2.534439 3.046463 0.000000 19 O 3.248875 3.417997 1.406980 0.000000 20 H 3.364010 3.573652 1.858174 0.973145 0.000000 21 H 3.133679 3.606845 1.017696 1.943331 2.659243 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1757648 1.3892712 1.1872988 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7142012683 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6997418393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.763280673 A.U. after 10 cycles Convg = 0.4334D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495599 0.006193232 0.003447327 2 8 -0.005938034 -0.000962846 -0.002893527 3 1 0.014370210 -0.001177656 0.001412331 4 8 0.007543592 -0.007033211 -0.005224673 5 1 0.001026542 -0.000103193 0.000086459 6 1 -0.001445772 -0.000102280 -0.000316793 7 6 -0.000344396 -0.000759745 -0.000225566 8 1 -0.000194914 -0.000029219 -0.000057629 9 1 -0.000025545 0.000027526 -0.000022309 10 1 0.000078061 0.000059853 0.000045392 11 6 -0.000616375 0.000139292 -0.000380679 12 1 -0.000066441 0.000080528 0.000268831 13 1 -0.000085126 -0.000047935 -0.000012943 14 1 0.000119891 -0.000078978 -0.000023285 15 1 0.001049797 -0.003294281 -0.002994124 16 8 -0.016990019 0.009483246 0.006301192 17 1 -0.001971988 0.001322666 0.000749623 18 7 0.005698171 -0.004989317 0.001104923 19 8 -0.001885728 0.001125929 -0.000819510 20 1 0.000325711 0.000526087 -0.000040357 21 1 -0.000152038 -0.000379698 -0.000404682 ------------------------------------------------------------------- Cartesian Forces: Max 0.016990019 RMS 0.003890452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.64598 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906505 -0.405383 0.107677 2 8 0 -0.351522 -0.639962 -1.138671 3 1 0 0.868891 0.916438 0.768849 4 8 0 2.115362 -0.956602 -0.852534 5 1 0 2.388447 -1.807922 -0.508328 6 1 0 0.630018 -0.853802 -1.048580 7 6 0 -2.418547 -0.367091 -0.030598 8 1 0 -2.764455 -1.334958 -0.396210 9 1 0 -2.894153 -0.166709 0.931897 10 1 0 -2.714135 0.402381 -0.745052 11 6 0 -0.437617 -1.373748 1.186017 12 1 0 0.650109 -1.403171 1.235711 13 1 0 -0.827566 -1.082200 2.164053 14 1 0 -0.811403 -2.371213 0.950045 15 1 0 2.226252 -0.254097 -0.087542 16 8 0 2.094409 0.708156 0.896275 17 1 0 2.602889 1.485754 0.661134 18 7 0 -0.394620 0.978125 0.515784 19 8 0 -0.566424 1.881690 -0.549771 20 1 0 -0.368759 1.311052 -1.312525 21 1 0 -0.945051 1.358103 1.282690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384346 0.000000 3 H 2.310062 2.747803 0.000000 4 O 3.218311 2.503528 2.773238 0.000000 5 H 3.633633 3.044486 3.370811 0.958018 0.000000 6 H 1.974566 1.008595 2.548305 1.501749 2.072267 7 C 1.518835 2.361118 3.618537 4.645367 5.040974 8 H 2.137754 2.618494 4.430276 4.915689 5.175777 9 H 2.164960 3.313034 3.919221 5.376186 5.716091 10 H 2.155726 2.612155 3.923547 5.018210 5.565773 11 C 1.523287 2.439267 2.669445 3.293539 3.323545 12 H 2.165893 2.687646 2.376218 2.589818 2.495459 13 H 2.166332 3.366032 2.969698 4.216206 4.243941 14 H 2.140821 2.751627 3.696602 3.717037 3.561346 15 H 3.142477 2.810459 1.986451 1.044520 1.617943 16 O 3.296564 3.455576 1.249605 2.414579 2.896553 17 H 4.024743 4.060358 1.828243 2.914443 3.501704 18 N 1.530579 2.314581 1.290081 3.451880 4.068947 19 O 2.403871 2.598406 2.174995 3.916573 4.727179 20 H 2.291788 1.958821 2.453490 3.394806 4.239920 21 H 2.119440 3.194923 1.936360 4.391261 4.933931 6 7 8 9 10 6 H 0.000000 7 C 3.250681 0.000000 8 H 3.489920 1.090913 0.000000 9 H 4.100509 1.092132 1.773555 0.000000 10 H 3.585176 1.090827 1.772730 1.780008 0.000000 11 C 2.530536 2.533298 2.814093 2.748834 3.473643 12 H 2.349510 3.477594 3.785111 3.766024 4.301347 13 H 3.535212 2.803408 3.220306 2.574318 3.771739 14 H 2.893913 2.749741 2.588558 3.032823 3.766506 15 H 1.957346 4.646523 5.115730 5.221632 5.026998 16 O 2.892510 4.730964 5.427098 5.064821 5.090142 17 H 3.505548 5.396884 6.154898 5.746427 5.605515 18 N 2.617838 2.490868 3.434851 2.780551 2.702099 19 O 3.027078 2.959209 3.898942 3.436511 2.615177 20 H 2.398712 2.942980 3.685154 3.687659 2.578468 21 H 3.578853 2.621491 3.658075 2.499422 2.855661 11 12 13 14 15 11 C 0.000000 12 H 1.089258 0.000000 13 H 1.092527 1.774363 0.000000 14 H 1.091025 1.776155 1.770772 0.000000 15 H 3.157810 2.357031 3.883457 3.845271 0.000000 16 O 3.290809 2.580489 3.653843 4.234282 1.382465 17 H 4.206772 3.534032 4.541054 5.159172 1.931180 18 N 2.445888 2.698208 2.673793 3.402992 2.958267 19 O 3.691534 3.931694 4.027118 4.516264 3.546024 20 H 3.668188 3.859872 4.245556 4.344448 3.268694 21 H 2.780260 3.189261 2.597245 3.746507 3.812334 16 17 18 19 20 16 O 0.000000 17 H 0.958385 0.000000 18 N 2.532375 3.043661 0.000000 19 O 3.247809 3.415787 1.407606 0.000000 20 H 3.362956 3.571630 1.858554 0.972878 0.000000 21 H 3.132102 3.604235 1.017597 1.943043 2.658847 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1750421 1.3891621 1.1872426 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6821316517 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6676734415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.764111200 A.U. after 10 cycles Convg = 0.4162D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565034 0.006836887 0.003660360 2 8 -0.006118951 -0.001109723 -0.003067469 3 1 0.016588104 -0.001323922 0.001759147 4 8 0.007830925 -0.007508002 -0.005594780 5 1 0.001036759 -0.000145824 0.000041479 6 1 -0.001489332 -0.000090966 -0.000327702 7 6 -0.000424864 -0.000913547 -0.000273838 8 1 -0.000239190 -0.000032811 -0.000068257 9 1 -0.000027289 0.000029901 -0.000023551 10 1 0.000089115 0.000067513 0.000050670 11 6 -0.000721236 0.000156684 -0.000426508 12 1 -0.000061902 0.000057788 0.000268226 13 1 -0.000080004 -0.000049393 -0.000008773 14 1 0.000119504 -0.000088432 -0.000017733 15 1 0.001115107 -0.003347534 -0.003013863 16 8 -0.017991592 0.010066956 0.006588123 17 1 -0.002113103 0.001414331 0.000783970 18 7 0.005129139 -0.005453591 0.001272017 19 8 -0.002122137 0.001304381 -0.001086616 20 1 0.000348035 0.000552014 -0.000030271 21 1 -0.000302053 -0.000422710 -0.000484630 ------------------------------------------------------------------- Cartesian Forces: Max 0.017991592 RMS 0.004189995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.69222 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906566 -0.404657 0.108058 2 8 0 -0.351994 -0.640052 -1.138910 3 1 0 0.890261 0.914746 0.771189 4 8 0 2.115968 -0.957189 -0.852972 5 1 0 2.389704 -1.808123 -0.508303 6 1 0 0.628187 -0.853902 -1.048983 7 6 0 -2.418595 -0.367192 -0.030629 8 1 0 -2.764772 -1.335000 -0.396299 9 1 0 -2.894187 -0.166672 0.931868 10 1 0 -2.714021 0.402468 -0.744987 11 6 0 -0.437694 -1.373730 1.185971 12 1 0 0.650032 -1.403110 1.236034 13 1 0 -0.827659 -1.082260 2.164045 14 1 0 -0.811257 -2.371325 0.950027 15 1 0 2.227640 -0.258193 -0.091214 16 8 0 2.093009 0.708943 0.896787 17 1 0 2.600262 1.487519 0.662099 18 7 0 -0.394207 0.977631 0.515902 19 8 0 -0.566595 1.881796 -0.549865 20 1 0 -0.368325 1.311734 -1.312555 21 1 0 -0.945520 1.357568 1.282055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384880 0.000000 3 H 2.325759 2.758455 0.000000 4 O 3.219408 2.504630 2.764850 0.000000 5 H 3.635247 3.046139 3.361464 0.958027 0.000000 6 H 1.973837 1.007260 2.551435 1.504187 2.075045 7 C 1.518838 2.360843 3.637967 4.646139 5.042241 8 H 2.138421 2.618382 4.447882 4.916596 5.177356 9 H 2.164702 3.312848 3.939204 5.377009 5.717338 10 H 2.155465 2.611742 3.943611 5.018876 5.566932 11 C 1.523430 2.439406 2.678177 3.294235 3.324672 12 H 2.166157 2.688248 2.376184 2.590707 2.496640 13 H 2.166207 3.366202 2.979820 4.216986 4.244967 14 H 2.141443 2.751706 3.704782 3.717423 3.562314 15 H 3.143948 2.810337 1.976893 1.039875 1.613229 16 O 3.295398 3.455704 1.226675 2.416232 2.897917 17 H 4.023075 4.060296 1.806675 2.916604 3.503631 18 N 1.529565 2.314538 1.311100 3.452292 4.069346 19 O 2.403396 2.598605 2.191529 3.917634 4.728312 20 H 2.292126 1.959564 2.466501 3.395724 4.241115 21 H 2.117834 3.194344 1.956315 4.391941 4.934642 6 7 8 9 10 6 H 0.000000 7 C 3.249125 0.000000 8 H 3.488499 1.090966 0.000000 9 H 4.099168 1.092152 1.773631 0.000000 10 H 3.583467 1.090853 1.772838 1.779950 0.000000 11 C 2.530088 2.533220 2.814315 2.748802 3.473491 12 H 2.350194 3.477648 3.785504 3.766004 4.301326 13 H 3.534852 2.803390 3.220504 2.574315 3.771637 14 H 2.893201 2.749867 2.588973 3.033055 3.766631 15 H 1.957151 4.647908 5.116324 5.223809 5.028310 16 O 2.893822 4.729983 5.426584 5.063601 5.088898 17 H 3.507012 5.395253 6.153894 5.744397 5.603466 18 N 2.616996 2.491063 3.435106 2.780712 2.702257 19 O 3.026660 2.959300 3.899147 3.436486 2.614942 20 H 2.398435 2.943762 3.686148 3.688237 2.578989 21 H 3.577833 2.620665 3.657386 2.498648 2.854595 11 12 13 14 15 11 C 0.000000 12 H 1.089274 0.000000 13 H 1.092545 1.774181 0.000000 14 H 1.091061 1.776121 1.770819 0.000000 15 H 3.159056 2.358235 3.885888 3.845050 0.000000 16 O 3.290230 2.580318 3.653033 4.233869 1.389109 17 H 4.205992 3.533913 4.539851 5.158687 1.937483 18 N 2.445360 2.697583 2.673463 3.402632 2.961407 19 O 3.691639 3.931950 4.027293 4.516478 3.549319 20 H 3.668673 3.860407 4.246050 4.345157 3.270380 21 H 2.779768 3.188925 2.597028 3.746053 3.816477 16 17 18 19 20 16 O 0.000000 17 H 0.958418 0.000000 18 N 2.530516 3.041086 0.000000 19 O 3.246826 3.413692 1.408223 0.000000 20 H 3.361951 3.569687 1.858911 0.972614 0.000000 21 H 3.130783 3.601916 1.017491 1.942764 2.658431 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1743525 1.3890359 1.1871739 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6528557713 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6383986474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.765039750 A.U. after 10 cycles Convg = 0.3970D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651777 0.007486310 0.003875579 2 8 -0.006287302 -0.001257360 -0.003242089 3 1 0.018724490 -0.001453067 0.002121915 4 8 0.008102919 -0.007939756 -0.005928357 5 1 0.001046376 -0.000185309 -0.000000255 6 1 -0.001536973 -0.000076130 -0.000338549 7 6 -0.000510336 -0.001081503 -0.000330862 8 1 -0.000287215 -0.000036838 -0.000079945 9 1 -0.000027558 0.000031677 -0.000025025 10 1 0.000100623 0.000075297 0.000056346 11 6 -0.000813175 0.000181695 -0.000477333 12 1 -0.000065891 0.000042521 0.000264892 13 1 -0.000073842 -0.000050117 -0.000004330 14 1 0.000120929 -0.000097659 -0.000011697 15 1 0.001189472 -0.003436169 -0.003064112 16 8 -0.018665523 0.010610360 0.006895556 17 1 -0.002238563 0.001501086 0.000817943 18 7 0.004341733 -0.005918076 0.001437043 19 8 -0.002364954 0.001492642 -0.001375074 20 1 0.000371279 0.000576964 -0.000021575 21 1 -0.000474713 -0.000466569 -0.000570071 ------------------------------------------------------------------- Cartesian Forces: Max 0.018724490 RMS 0.004465802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.73846 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906631 -0.403937 0.108425 2 8 0 -0.352434 -0.640144 -1.139141 3 1 0 0.911937 0.913082 0.773718 4 8 0 2.116537 -0.957752 -0.853392 5 1 0 2.390858 -1.808347 -0.508325 6 1 0 0.626472 -0.853976 -1.049360 7 6 0 -2.418646 -0.367300 -0.030662 8 1 0 -2.765115 -1.335042 -0.396393 9 1 0 -2.894217 -0.166636 0.931840 10 1 0 -2.713904 0.402555 -0.744922 11 6 0 -0.437773 -1.373712 1.185925 12 1 0 0.649957 -1.403069 1.236322 13 1 0 -0.827736 -1.082315 2.164042 14 1 0 -0.811123 -2.371437 0.950017 15 1 0 2.228989 -0.262025 -0.094615 16 8 0 2.091703 0.709694 0.897275 17 1 0 2.597747 1.489217 0.663013 18 7 0 -0.393900 0.977146 0.516022 19 8 0 -0.566767 1.881906 -0.549970 20 1 0 -0.367905 1.312381 -1.312574 21 1 0 -0.946145 1.357032 1.281382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385406 0.000000 3 H 2.341868 2.769508 0.000000 4 O 3.220458 2.505663 2.756551 0.000000 5 H 3.636782 3.047667 3.352166 0.958037 0.000000 6 H 1.973172 1.006002 2.554917 1.506476 2.077643 7 C 1.518841 2.360593 3.657758 4.646871 5.043422 8 H 2.139103 2.618317 4.465863 4.917492 5.178861 9 H 2.164445 3.312677 3.959495 5.377786 5.718506 10 H 2.155195 2.611354 3.964042 5.019498 5.568003 11 C 1.523580 2.439535 2.687203 3.294896 3.325740 12 H 2.166422 2.688804 2.376382 2.591538 2.497755 13 H 2.166098 3.366370 2.990163 4.217721 4.245941 14 H 2.142068 2.751790 3.713231 3.717794 3.563217 15 H 3.145389 2.810294 1.967105 1.035580 1.608873 16 O 3.294308 3.455844 1.203529 2.417815 2.899265 17 H 4.021476 4.060235 1.784977 2.918683 3.505534 18 N 1.528535 2.314500 1.332563 3.452741 4.069783 19 O 2.402930 2.598807 2.208469 3.918654 4.729402 20 H 2.292425 1.960274 2.479929 3.396587 4.242232 21 H 2.116223 3.193765 1.976685 4.392666 4.935409 6 7 8 9 10 6 H 0.000000 7 C 3.247667 0.000000 8 H 3.487212 1.091020 0.000000 9 H 4.097906 1.092174 1.773709 0.000000 10 H 3.581851 1.090880 1.772946 1.779894 0.000000 11 C 2.529672 2.533142 2.814559 2.748765 3.473336 12 H 2.350829 3.477700 3.785909 3.765985 4.301298 13 H 3.534518 2.803386 3.220736 2.574322 3.771544 14 H 2.892555 2.749987 2.589405 3.033275 3.766752 15 H 1.957040 4.649267 5.116982 5.225892 5.029588 16 O 2.895057 4.729084 5.426159 5.062465 5.087731 17 H 3.508376 5.393704 6.152973 5.742455 5.601496 18 N 2.616216 2.491183 3.435313 2.780778 2.702323 19 O 3.026262 2.959403 3.899369 3.436468 2.614706 20 H 2.398160 2.944514 3.687120 3.688785 2.579481 21 H 3.576876 2.619740 3.656617 2.497745 2.853403 11 12 13 14 15 11 C 0.000000 12 H 1.089293 0.000000 13 H 1.092565 1.774014 0.000000 14 H 1.091099 1.776081 1.770867 0.000000 15 H 3.160261 2.359389 3.888184 3.844887 0.000000 16 O 3.289704 2.580184 3.652276 4.233503 1.395324 17 H 4.205257 3.533820 4.538700 5.158238 1.943407 18 N 2.444837 2.697015 2.673119 3.402269 2.964451 19 O 3.691751 3.932215 4.027478 4.516702 3.552469 20 H 3.669124 3.860904 4.246513 4.345834 3.272008 21 H 2.779302 3.188688 2.596830 3.745599 3.820496 16 17 18 19 20 16 O 0.000000 17 H 0.958444 0.000000 18 N 2.528855 3.038713 0.000000 19 O 3.245930 3.411698 1.408834 0.000000 20 H 3.361002 3.567816 1.859253 0.972352 0.000000 21 H 3.129714 3.599865 1.017381 1.942491 2.657999 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1736860 1.3888874 1.1870891 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6262887157 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6118325652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.766060561 A.U. after 10 cycles Convg = 0.3778D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751601 0.008126143 0.004086446 2 8 -0.006450752 -0.001401398 -0.003414531 3 1 0.020633317 -0.001523837 0.002474679 4 8 0.008359320 -0.008352393 -0.006247667 5 1 0.001055577 -0.000222790 -0.000040412 6 1 -0.001583134 -0.000059882 -0.000348876 7 6 -0.000599020 -0.001258194 -0.000394173 8 1 -0.000336803 -0.000040599 -0.000092139 9 1 -0.000027356 0.000032793 -0.000026628 10 1 0.000112073 0.000083005 0.000062230 11 6 -0.000904452 0.000207535 -0.000529001 12 1 -0.000073770 0.000026095 0.000261937 13 1 -0.000067026 -0.000050569 0.000000119 14 1 0.000121646 -0.000106331 -0.000005460 15 1 0.001271748 -0.003537301 -0.003124006 16 8 -0.018901516 0.011084488 0.007240705 17 1 -0.002341553 0.001582559 0.000852220 18 7 0.003369207 -0.006368292 0.001598161 19 8 -0.002615591 0.001689203 -0.001680478 20 1 0.000395469 0.000600362 -0.000014635 21 1 -0.000665783 -0.000510598 -0.000658492 ------------------------------------------------------------------- Cartesian Forces: Max 0.020633317 RMS 0.004701364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.78470 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906700 -0.403216 0.108784 2 8 0 -0.352853 -0.640239 -1.139365 3 1 0 0.933826 0.911508 0.776411 4 8 0 2.117082 -0.958301 -0.853803 5 1 0 2.391938 -1.808593 -0.508386 6 1 0 0.624836 -0.854028 -1.049720 7 6 0 -2.418701 -0.367415 -0.030699 8 1 0 -2.765482 -1.335085 -0.396493 9 1 0 -2.894245 -0.166603 0.931812 10 1 0 -2.713784 0.402643 -0.744856 11 6 0 -0.437855 -1.373693 1.185877 12 1 0 0.649879 -1.403050 1.236587 13 1 0 -0.827800 -1.082367 2.164045 14 1 0 -0.811000 -2.371549 0.950015 15 1 0 2.230327 -0.265680 -0.097829 16 8 0 2.090493 0.710419 0.897751 17 1 0 2.595323 1.490872 0.663898 18 7 0 -0.393693 0.976664 0.516145 19 8 0 -0.566943 1.882021 -0.550088 20 1 0 -0.367489 1.313004 -1.312586 21 1 0 -0.946927 1.356491 1.280667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385930 0.000000 3 H 2.358338 2.780945 0.000000 4 O 3.221482 2.506649 2.748432 0.000000 5 H 3.638268 3.049108 3.343014 0.958047 0.000000 6 H 1.972553 1.004797 2.558779 1.508660 2.080117 7 C 1.518843 2.360361 3.677840 4.647577 5.044544 8 H 2.139803 2.618292 4.484169 4.918387 5.180320 9 H 2.164185 3.312518 3.980025 5.378532 5.719618 10 H 2.154916 2.610984 3.984753 5.020090 5.569010 11 C 1.523737 2.439658 2.696538 3.295534 3.326769 12 H 2.166690 2.689331 2.376882 2.592339 2.498833 13 H 2.166003 3.366537 3.000732 4.218428 4.246882 14 H 2.142700 2.751880 3.721964 3.718157 3.564079 15 H 3.146830 2.810322 1.957289 1.031525 1.604760 16 O 3.293299 3.456018 1.180271 2.419355 2.900605 17 H 4.019936 4.060189 1.763206 2.920716 3.507432 18 N 1.527477 2.314466 1.354360 3.453236 4.070265 19 O 2.402468 2.599014 2.225714 3.919651 4.730470 20 H 2.292694 1.960963 2.493697 3.397411 4.243294 21 H 2.114591 3.193181 1.997377 4.393447 4.936242 6 7 8 9 10 6 H 0.000000 7 C 3.246277 0.000000 8 H 3.486026 1.091077 0.000000 9 H 4.096700 1.092197 1.773788 0.000000 10 H 3.580300 1.090909 1.773056 1.779837 0.000000 11 C 2.529280 2.533063 2.814825 2.748721 3.473176 12 H 2.351437 3.477749 3.786326 3.765966 4.301264 13 H 3.534201 2.803395 3.220999 2.574338 3.771457 14 H 2.891960 2.750101 2.589854 3.033485 3.766870 15 H 1.957000 4.650625 5.117708 5.227926 5.030858 16 O 2.896255 4.728274 5.425832 5.061416 5.086645 17 H 3.509682 5.392229 6.152130 5.740589 5.599594 18 N 2.615486 2.491233 3.435473 2.780755 2.702303 19 O 3.025877 2.959516 3.899608 3.436455 2.614464 20 H 2.397882 2.945252 3.688085 3.689315 2.579956 21 H 3.575967 2.618711 3.655761 2.496710 2.852078 11 12 13 14 15 11 C 0.000000 12 H 1.089310 0.000000 13 H 1.092585 1.773852 0.000000 14 H 1.091139 1.776029 1.770916 0.000000 15 H 3.161453 2.360528 3.890398 3.844779 0.000000 16 O 3.289237 2.580102 3.651577 4.233192 1.401251 17 H 4.204565 3.533767 4.537596 5.157828 1.949083 18 N 2.444314 2.696501 2.672757 3.401899 2.967467 19 O 3.691871 3.932500 4.027674 4.516938 3.555542 20 H 3.669552 3.861382 4.246957 4.346492 3.273610 21 H 2.778857 3.188541 2.596646 3.745142 3.824478 16 17 18 19 20 16 O 0.000000 17 H 0.958462 0.000000 18 N 2.527388 3.036521 0.000000 19 O 3.245128 3.409793 1.409447 0.000000 20 H 3.360115 3.566004 1.859587 0.972093 0.000000 21 H 3.128890 3.598055 1.017266 1.942224 2.657555 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730296 1.3887103 1.1869836 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6019948002 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5875395516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.767160098 A.U. after 10 cycles Convg = 0.3621D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860138 0.008738076 0.004286680 2 8 -0.006617228 -0.001539076 -0.003582454 3 1 0.022144351 -0.001492614 0.002788551 4 8 0.008599510 -0.008766515 -0.006571788 5 1 0.001063893 -0.000259664 -0.000080348 6 1 -0.001621130 -0.000044435 -0.000358555 7 6 -0.000692616 -0.001438545 -0.000461411 8 1 -0.000386200 -0.000044035 -0.000104436 9 1 -0.000027226 0.000033019 -0.000028540 10 1 0.000122983 0.000090338 0.000068108 11 6 -0.000999121 0.000228446 -0.000578181 12 1 -0.000089266 -0.000000771 0.000262574 13 1 -0.000060575 -0.000051183 0.000004763 14 1 0.000119512 -0.000113611 0.000000520 15 1 0.001358966 -0.003626725 -0.003170937 16 8 -0.018576552 0.011463734 0.007634260 17 1 -0.002415476 0.001655500 0.000887511 18 7 0.002256191 -0.006788493 0.001754399 19 8 -0.002870306 0.001889553 -0.001993407 20 1 0.000420537 0.000620953 -0.000010313 21 1 -0.000870109 -0.000553952 -0.000746996 ------------------------------------------------------------------- Cartesian Forces: Max 0.022144351 RMS 0.004877330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.83094 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906774 -0.402482 0.109140 2 8 0 -0.353262 -0.640336 -1.139588 3 1 0 0.955848 0.910101 0.779246 4 8 0 2.117614 -0.958848 -0.854214 5 1 0 2.392972 -1.808862 -0.508483 6 1 0 0.623251 -0.854064 -1.050072 7 6 0 -2.418761 -0.367539 -0.030739 8 1 0 -2.765879 -1.335129 -0.396600 9 1 0 -2.894271 -0.166571 0.931783 10 1 0 -2.713660 0.402733 -0.744787 11 6 0 -0.437940 -1.373674 1.185828 12 1 0 0.649786 -1.403066 1.236843 13 1 0 -0.827856 -1.082417 2.164052 14 1 0 -0.810887 -2.371661 0.950018 15 1 0 2.231684 -0.269229 -0.100917 16 8 0 2.089381 0.711127 0.898230 17 1 0 2.592965 1.492512 0.664772 18 7 0 -0.393577 0.976178 0.516272 19 8 0 -0.567126 1.882142 -0.550219 20 1 0 -0.367070 1.313614 -1.312594 21 1 0 -0.947872 1.355935 1.279903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386460 0.000000 3 H 2.375137 2.792768 0.000000 4 O 3.222501 2.507611 2.740595 0.000000 5 H 3.639737 3.050499 3.334116 0.958058 0.000000 6 H 1.971972 1.003628 2.563065 1.510781 2.082515 7 C 1.518846 2.360138 3.698165 4.648274 5.045634 8 H 2.140531 2.618299 4.502768 4.919298 5.181764 9 H 2.163918 3.312365 4.000738 5.379264 5.720702 10 H 2.154623 2.610621 4.005670 5.020666 5.569981 11 C 1.523902 2.439778 2.706211 3.296165 3.327783 12 H 2.166971 2.689849 2.377774 2.593138 2.499906 13 H 2.165919 3.366707 3.011547 4.219122 4.247811 14 H 2.143347 2.751974 3.731015 3.718522 3.564923 15 H 3.148300 2.810427 1.947630 1.027640 1.600811 16 O 3.292375 3.456250 1.156998 2.420883 2.901957 17 H 4.018445 4.060174 1.741396 2.922746 3.509358 18 N 1.526378 2.314437 1.376398 3.453786 4.070802 19 O 2.402004 2.599229 2.243166 3.920646 4.731536 20 H 2.292944 1.961643 2.507735 3.398213 4.244323 21 H 2.112914 3.192585 2.018310 4.394301 4.937155 6 7 8 9 10 6 H 0.000000 7 C 3.244932 0.000000 8 H 3.484917 1.091135 0.000000 9 H 4.095529 1.092221 1.773870 0.000000 10 H 3.578787 1.090939 1.773169 1.779779 0.000000 11 C 2.528907 2.532982 2.815114 2.748673 3.473010 12 H 2.352038 3.477796 3.786755 3.765943 4.301225 13 H 3.533900 2.803415 3.221293 2.574360 3.771375 14 H 2.891402 2.750209 2.590323 3.033685 3.766985 15 H 1.957034 4.652013 5.118516 5.229954 5.032149 16 O 2.897455 4.727563 5.425615 5.060462 5.085648 17 H 3.510966 5.390819 6.151364 5.738782 5.597745 18 N 2.614796 2.491218 3.435592 2.780647 2.702201 19 O 3.025504 2.959642 3.899865 3.436446 2.614215 20 H 2.397599 2.945991 3.689061 3.689841 2.580425 21 H 3.575095 2.617567 3.654810 2.495532 2.850609 11 12 13 14 15 11 C 0.000000 12 H 1.089318 0.000000 13 H 1.092605 1.773685 0.000000 14 H 1.091180 1.775953 1.770965 0.000000 15 H 3.162658 2.361692 3.892575 3.844726 0.000000 16 O 3.288839 2.580098 3.650942 4.232945 1.406998 17 H 4.203915 3.533777 4.536531 5.157461 1.954619 18 N 2.443783 2.696040 2.672375 3.401516 2.970514 19 O 3.692004 3.932818 4.027885 4.517187 3.558595 20 H 3.669966 3.861861 4.247394 4.347141 3.275221 21 H 2.778425 3.188487 2.596475 3.744671 3.828498 16 17 18 19 20 16 O 0.000000 17 H 0.958468 0.000000 18 N 2.526109 3.034483 0.000000 19 O 3.244428 3.407960 1.410069 0.000000 20 H 3.359299 3.564238 1.859924 0.971835 0.000000 21 H 3.128316 3.596466 1.017148 1.941961 2.657097 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1723675 1.3884964 1.1868515 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5791698532 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5647155030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.768315488 A.U. after 10 cycles Convg = 0.3540D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970497 0.009302724 0.004467734 2 8 -0.006791259 -0.001665522 -0.003740906 3 1 0.023029333 -0.001362524 0.003038926 4 8 0.008822753 -0.009198003 -0.006916497 5 1 0.001070869 -0.000297362 -0.000121417 6 1 -0.001644817 -0.000030924 -0.000365033 7 6 -0.000791174 -0.001616137 -0.000529800 8 1 -0.000433083 -0.000046866 -0.000116465 9 1 -0.000027776 0.000032263 -0.000030945 10 1 0.000132531 0.000096707 0.000073807 11 6 -0.001098545 0.000248016 -0.000623298 12 1 -0.000106474 -0.000033870 0.000266922 13 1 -0.000054537 -0.000052100 0.000009079 14 1 0.000114094 -0.000118544 0.000005231 15 1 0.001449394 -0.003681582 -0.003185102 16 8 -0.017537136 0.011737682 0.008086100 17 1 -0.002449330 0.001718227 0.000924924 18 7 0.001047905 -0.007162356 0.001902087 19 8 -0.003126198 0.002087476 -0.002303390 20 1 0.000446215 0.000637806 -0.000010281 21 1 -0.001082268 -0.000595111 -0.000831677 ------------------------------------------------------------------- Cartesian Forces: Max 0.023029333 RMS 0.004970177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.87719 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906855 -0.401721 0.109502 2 8 0 -0.353673 -0.640439 -1.139816 3 1 0 0.977910 0.908892 0.782225 4 8 0 2.118147 -0.959411 -0.854638 5 1 0 2.393991 -1.809163 -0.508618 6 1 0 0.621684 -0.854088 -1.050420 7 6 0 -2.418828 -0.367675 -0.030784 8 1 0 -2.766309 -1.335175 -0.396716 9 1 0 -2.894299 -0.166541 0.931752 10 1 0 -2.713531 0.402827 -0.744714 11 6 0 -0.438031 -1.373654 1.185777 12 1 0 0.649678 -1.403115 1.237099 13 1 0 -0.827906 -1.082467 2.164062 14 1 0 -0.810783 -2.371775 0.950024 15 1 0 2.233100 -0.272734 -0.103936 16 8 0 2.088378 0.711835 0.898728 17 1 0 2.590644 1.494175 0.665666 18 7 0 -0.393549 0.975678 0.516406 19 8 0 -0.567320 1.882273 -0.550366 20 1 0 -0.366634 1.314225 -1.312606 21 1 0 -0.949001 1.355352 1.279078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387009 0.000000 3 H 2.392196 2.804957 0.000000 4 O 3.223543 2.508579 2.733134 0.000000 5 H 3.641230 3.051882 3.325565 0.958070 0.000000 6 H 1.971417 1.002476 2.567797 1.512887 2.084896 7 C 1.518849 2.359919 3.718661 4.648983 5.046726 8 H 2.141299 2.618333 4.521605 4.920245 5.183231 9 H 2.163640 3.312213 4.021556 5.380005 5.721790 10 H 2.154312 2.610257 4.026708 5.021244 5.570945 11 C 1.524079 2.439898 2.716203 3.296808 3.328813 12 H 2.167270 2.690374 2.379079 2.593962 2.501006 13 H 2.165841 3.366883 3.022574 4.219825 4.248756 14 H 2.144019 2.752072 3.740367 3.718898 3.565774 15 H 3.149843 2.810631 1.938304 1.023862 1.596956 16 O 3.291551 3.456577 1.133818 2.422446 2.903352 17 H 4.016994 4.060216 1.719609 2.924836 3.511361 18 N 1.525216 2.314411 1.398577 3.454410 4.071412 19 O 2.401528 2.599456 2.260753 3.921669 4.732632 20 H 2.293185 1.962330 2.521985 3.399014 4.245351 21 H 2.111158 3.191966 2.039405 4.395256 4.938179 6 7 8 9 10 6 H 0.000000 7 C 3.243605 0.000000 8 H 3.483858 1.091195 0.000000 9 H 4.094369 1.092247 1.773954 0.000000 10 H 3.577283 1.090972 1.773285 1.779718 0.000000 11 C 2.528542 2.532898 2.815429 2.748617 3.472834 12 H 2.352649 3.477843 3.787207 3.765916 4.301184 13 H 3.533605 2.803447 3.221623 2.574391 3.771295 14 H 2.890866 2.750311 2.590817 3.033880 3.767095 15 H 1.957157 4.653472 5.119432 5.232030 5.033501 16 O 2.898704 4.726969 5.425533 5.059615 5.084753 17 H 3.512278 5.389466 6.150677 5.737018 5.595935 18 N 2.614132 2.491139 3.435670 2.780455 2.702018 19 O 3.025137 2.959782 3.900145 3.436443 2.613953 20 H 2.397310 2.946753 3.690070 3.690379 2.580905 21 H 3.574246 2.616285 3.653741 2.494189 2.848965 11 12 13 14 15 11 C 0.000000 12 H 1.089318 0.000000 13 H 1.092627 1.773508 0.000000 14 H 1.091223 1.775855 1.771016 0.000000 15 H 3.163910 2.362913 3.894770 3.844739 0.000000 16 O 3.288526 2.580186 3.650383 4.232778 1.412677 17 H 4.203312 3.533860 4.535500 5.157143 1.960126 18 N 2.443234 2.695621 2.671965 3.401110 2.973657 19 O 3.692149 3.933177 4.028115 4.517451 3.561700 20 H 3.670382 3.862359 4.247838 4.347799 3.276880 21 H 2.777997 3.188522 2.596310 3.744176 3.832643 16 17 18 19 20 16 O 0.000000 17 H 0.958460 0.000000 18 N 2.525023 3.032577 0.000000 19 O 3.243845 3.406185 1.410714 0.000000 20 H 3.358565 3.562505 1.860275 0.971577 0.000000 21 H 3.128010 3.595085 1.017029 1.941697 2.656626 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1716804 1.3882339 1.1866848 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5565931489 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5421397728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.769492567 A.U. after 10 cycles Convg = 0.3545D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 8.07D-02 5.89D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.95D-03 1.76D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 1.91D-04 2.22D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.29D-06 1.76D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 59 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 7.14D-09 1.17D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.14D-11 7.63D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063593 0.009801035 0.004617453 2 8 -0.006959103 -0.001769801 -0.003875231 3 1 0.023020818 -0.001151979 0.003205180 4 8 0.009002295 -0.009642822 -0.007280186 5 1 0.001071904 -0.000337123 -0.000164329 6 1 -0.001643727 -0.000019789 -0.000365816 7 6 -0.000875872 -0.001779529 -0.000595271 8 1 -0.000477326 -0.000052876 -0.000129160 9 1 -0.000031292 0.000030903 -0.000032427 10 1 0.000137602 0.000106141 0.000075858 11 6 -0.001189157 0.000266888 -0.000661435 12 1 -0.000112305 -0.000060608 0.000266353 13 1 -0.000054810 -0.000056532 0.000024457 14 1 0.000107135 -0.000119214 0.000002779 15 1 0.001535590 -0.003675663 -0.003144507 16 8 -0.015643769 0.011872104 0.008578627 17 1 -0.002432161 0.001774001 0.000964110 18 7 -0.000198768 -0.007474491 0.002042341 19 8 -0.003374212 0.002271919 -0.002605360 20 1 0.000475979 0.000648958 -0.000016717 21 1 -0.001295229 -0.000631522 -0.000906718 ------------------------------------------------------------------- Cartesian Forces: Max 0.023020818 RMS 0.004954386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.92343 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906946 -0.400903 0.109884 2 8 0 -0.354106 -0.640551 -1.140058 3 1 0 0.999871 0.907916 0.785385 4 8 0 2.118705 -0.960019 -0.855098 5 1 0 2.395034 -1.809513 -0.508802 6 1 0 0.620098 -0.854104 -1.050774 7 6 0 -2.418904 -0.367826 -0.030835 8 1 0 -2.766790 -1.335225 -0.396846 9 1 0 -2.894332 -0.166513 0.931719 10 1 0 -2.713395 0.402932 -0.744637 11 6 0 -0.438132 -1.373630 1.185722 12 1 0 0.649564 -1.403183 1.237355 13 1 0 -0.827957 -1.082527 2.164089 14 1 0 -0.810683 -2.371888 0.950023 15 1 0 2.234637 -0.276272 -0.106945 16 8 0 2.087503 0.712564 0.899272 17 1 0 2.588313 1.495925 0.666625 18 7 0 -0.393607 0.975146 0.516554 19 8 0 -0.567534 1.882417 -0.550534 20 1 0 -0.366156 1.314859 -1.312627 21 1 0 -0.950363 1.354721 1.278163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387594 0.000000 3 H 2.409411 2.817505 0.000000 4 O 3.224650 2.509593 2.726198 0.000000 5 H 3.642806 3.053315 3.317502 0.958081 0.000000 6 H 1.970884 1.001325 2.573019 1.515035 2.087328 7 C 1.518852 2.359691 3.739219 4.649731 5.047863 8 H 2.142137 2.618392 4.540604 4.921264 5.184777 9 H 2.163343 3.312056 4.042354 5.380790 5.722932 10 H 2.153976 2.609877 4.047755 5.021855 5.571946 11 C 1.524275 2.440024 2.726459 3.297490 3.329901 12 H 2.167598 2.690921 2.380792 2.594828 2.502166 13 H 2.165781 3.367085 3.033751 4.220582 4.249768 14 H 2.144734 2.752169 3.749977 3.719295 3.566660 15 H 3.151522 2.810980 1.929560 1.020138 1.593124 16 O 3.290846 3.457057 1.110890 2.424112 2.904844 17 H 4.015564 4.060353 1.697942 2.927086 3.513533 18 N 1.523944 2.314389 1.420765 3.455142 4.072125 19 O 2.401021 2.599703 2.278397 3.922765 4.733805 20 H 2.293432 1.963047 2.536393 3.399844 4.246412 21 H 2.109259 3.191304 2.060553 4.396362 4.939363 6 7 8 9 10 6 H 0.000000 7 C 3.242264 0.000000 8 H 3.482831 1.091261 0.000000 9 H 4.093199 1.092277 1.774046 0.000000 10 H 3.575757 1.091012 1.773415 1.779656 0.000000 11 C 2.528176 2.532807 2.815784 2.748557 3.472648 12 H 2.353273 3.477897 3.787704 3.765895 4.301144 13 H 3.533325 2.803498 3.222005 2.574437 3.771227 14 H 2.890328 2.750404 2.591347 3.034074 3.767203 15 H 1.957406 4.655063 5.120516 5.234232 5.034976 16 O 2.900070 4.726526 5.425636 5.058904 5.083988 17 H 3.513684 5.388158 6.150082 5.735274 5.594140 18 N 2.613479 2.490990 3.435711 2.780174 2.701749 19 O 3.024775 2.959941 3.900457 3.436448 2.613670 20 H 2.397012 2.947574 3.691158 3.690965 2.581425 21 H 3.573402 2.614815 3.652516 2.492627 2.847087 11 12 13 14 15 11 C 0.000000 12 H 1.089322 0.000000 13 H 1.092660 1.773337 0.000000 14 H 1.091269 1.775745 1.771075 0.000000 15 H 3.165261 2.364218 3.897066 3.844836 0.000000 16 O 3.288327 2.580379 3.649934 4.232718 1.418421 17 H 4.202759 3.534022 4.534503 5.156886 1.965753 18 N 2.442646 2.695220 2.671525 3.400660 2.976989 19 O 3.692313 3.933579 4.028385 4.517733 3.564951 20 H 3.670818 3.862881 4.248326 4.348482 3.278642 21 H 2.777557 3.188646 2.596155 3.743635 3.837041 16 17 18 19 20 16 O 0.000000 17 H 0.958431 0.000000 18 N 2.524150 3.030773 0.000000 19 O 3.243412 3.404442 1.411406 0.000000 20 H 3.357931 3.560774 1.860661 0.971319 0.000000 21 H 3.128027 3.593904 1.016908 1.941431 2.656140 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1709375 1.3879021 1.1864694 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5318386074 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5173863876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.770646357 A.U. after 10 cycles Convg = 0.3573D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001186494 0.010186546 0.004721121 2 8 -0.007179480 -0.001859781 -0.003994588 3 1 0.021898965 -0.000802450 0.003261178 4 8 0.009216446 -0.010168789 -0.007716400 5 1 0.001078445 -0.000379948 -0.000213113 6 1 -0.001616084 -0.000015664 -0.000362126 7 6 -0.001002269 -0.001930862 -0.000658330 8 1 -0.000503812 -0.000045687 -0.000135655 9 1 -0.000034856 0.000026323 -0.000039134 10 1 0.000144586 0.000101787 0.000086975 11 6 -0.001292477 0.000312706 -0.000697945 12 1 -0.000130014 -0.000081459 0.000261071 13 1 -0.000040616 -0.000058792 0.000012789 14 1 0.000093852 -0.000115867 0.000005892 15 1 0.001632329 -0.003581327 -0.003026812 16 8 -0.012674563 0.011879081 0.009191293 17 1 -0.002357305 0.001810270 0.001004122 18 7 -0.001428947 -0.007700959 0.002156776 19 8 -0.003619170 0.002439437 -0.002855603 20 1 0.000499498 0.000652841 -0.000025220 21 1 -0.001498035 -0.000667403 -0.000976290 ------------------------------------------------------------------- Cartesian Forces: Max 0.021898965 RMS 0.004826123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.96967 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907054 -0.400012 0.110294 2 8 0 -0.354579 -0.640673 -1.140319 3 1 0 1.021606 0.907269 0.788738 4 8 0 2.119309 -0.960694 -0.855611 5 1 0 2.396146 -1.809927 -0.509047 6 1 0 0.618461 -0.854120 -1.051143 7 6 0 -2.418996 -0.367998 -0.030894 8 1 0 -2.767316 -1.335271 -0.396988 9 1 0 -2.894372 -0.166489 0.931676 10 1 0 -2.713246 0.403035 -0.744544 11 6 0 -0.438248 -1.373601 1.185660 12 1 0 0.649424 -1.403275 1.237618 13 1 0 -0.827993 -1.082586 2.164100 14 1 0 -0.810596 -2.372003 0.950030 15 1 0 2.236356 -0.279883 -0.109982 16 8 0 2.086788 0.713331 0.899888 17 1 0 2.585955 1.497809 0.667673 18 7 0 -0.393757 0.974571 0.516716 19 8 0 -0.567776 1.882580 -0.550725 20 1 0 -0.365632 1.315528 -1.312660 21 1 0 -0.952001 1.354020 1.277132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388229 0.000000 3 H 2.426726 2.830419 0.000000 4 O 3.225866 2.510696 2.719949 0.000000 5 H 3.644527 3.054856 3.310100 0.958093 0.000000 6 H 1.970367 1.000159 2.578794 1.517279 2.089880 7 C 1.518857 2.359448 3.759766 4.650555 5.049097 8 H 2.143039 2.618455 4.559699 4.922372 5.186443 9 H 2.163015 3.311882 4.063037 5.381650 5.724172 10 H 2.153593 2.609459 4.068700 5.022517 5.573019 11 C 1.524489 2.440156 2.736985 3.298239 3.331096 12 H 2.167954 2.691500 2.382987 2.595776 2.503447 13 H 2.165705 3.367283 3.045022 4.221386 4.250860 14 H 2.145509 2.752275 3.759867 3.719742 3.567636 15 H 3.153408 2.811531 1.921626 1.016448 1.589283 16 O 3.290301 3.457751 1.088384 2.425942 2.906482 17 H 4.014164 4.060626 1.676479 2.929572 3.515938 18 N 1.522542 2.314372 1.442836 3.456015 4.072982 19 O 2.400475 2.599977 2.295981 3.923976 4.735101 20 H 2.293690 1.963810 2.550878 3.400737 4.247550 21 H 2.107169 3.190577 2.081643 4.397663 4.940758 6 7 8 9 10 6 H 0.000000 7 C 3.240890 0.000000 8 H 3.481797 1.091315 0.000000 9 H 4.091992 1.092304 1.774131 0.000000 10 H 3.574173 1.091041 1.773535 1.779572 0.000000 11 C 2.527802 2.532707 2.816168 2.748485 3.472425 12 H 2.353924 3.477948 3.788229 3.765864 4.301078 13 H 3.533018 2.803556 3.222421 2.574496 3.771135 14 H 2.889786 2.750491 2.591915 3.034263 3.767293 15 H 1.957835 4.656858 5.121811 5.236629 5.036627 16 O 2.901622 4.726279 5.425954 5.058364 5.083381 17 H 3.515243 5.386907 6.149582 5.733548 5.592354 18 N 2.612830 2.490776 3.435696 2.779799 2.701381 19 O 3.024418 2.960125 3.900791 3.436457 2.613361 20 H 2.396707 2.948473 3.692327 3.691604 2.581994 21 H 3.572548 2.613112 3.651073 2.490801 2.844913 11 12 13 14 15 11 C 0.000000 12 H 1.089317 0.000000 13 H 1.092674 1.773124 0.000000 14 H 1.091316 1.775612 1.771119 0.000000 15 H 3.166768 2.365669 3.899489 3.845063 0.000000 16 O 3.288276 2.580717 3.649589 4.232804 1.424319 17 H 4.202274 3.534300 4.533516 5.156717 1.971587 18 N 2.442003 2.694825 2.671017 3.400158 2.980588 19 O 3.692496 3.934030 4.028672 4.518042 3.568426 20 H 3.671280 3.863438 4.248834 4.349212 3.280566 21 H 2.777089 3.188856 2.595985 3.743025 3.841790 16 17 18 19 20 16 O 0.000000 17 H 0.958382 0.000000 18 N 2.523523 3.029068 0.000000 19 O 3.243167 3.402730 1.412159 0.000000 20 H 3.357435 3.559047 1.861091 0.971058 0.000000 21 H 3.128423 3.592945 1.016784 1.941151 2.655623 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1701140 1.3874786 1.1861887 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5026694039 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.4882186868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.771723614 A.U. after 10 cycles Convg = 0.3590D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001293062 0.010438710 0.004760245 2 8 -0.007406130 -0.001916222 -0.004077242 3 1 0.019461518 -0.000311376 0.003179118 4 8 0.009378173 -0.010722285 -0.008180397 5 1 0.001077276 -0.000428106 -0.000266647 6 1 -0.001549521 -0.000018367 -0.000353969 7 6 -0.001108538 -0.002047712 -0.000706385 8 1 -0.000523463 -0.000048182 -0.000144018 9 1 -0.000045379 0.000021041 -0.000042764 10 1 0.000141749 0.000104409 0.000088746 11 6 -0.001381436 0.000359924 -0.000732189 12 1 -0.000132165 -0.000092617 0.000248774 13 1 -0.000038381 -0.000062386 0.000025050 14 1 0.000077985 -0.000104934 -0.000001021 15 1 0.001712941 -0.003378579 -0.002815321 16 8 -0.008543841 0.011659195 0.009857840 17 1 -0.002210512 0.001838744 0.001044455 18 7 -0.002613128 -0.007818391 0.002248820 19 8 -0.003844342 0.002573271 -0.003064374 20 1 0.000526985 0.000647034 -0.000045098 21 1 -0.001686729 -0.000693170 -0.001023625 ------------------------------------------------------------------- Cartesian Forces: Max 0.019461518 RMS 0.004589055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 1.01590 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907186 -0.398977 0.110762 2 8 0 -0.355137 -0.640816 -1.140623 3 1 0 1.042689 0.907184 0.792381 4 8 0 2.120010 -0.961511 -0.856236 5 1 0 2.397410 -1.810464 -0.509397 6 1 0 0.616698 -0.854148 -1.051553 7 6 0 -2.419111 -0.368204 -0.030966 8 1 0 -2.767931 -1.335326 -0.397160 9 1 0 -2.894435 -0.166469 0.931621 10 1 0 -2.713085 0.403156 -0.744438 11 6 0 -0.438389 -1.373562 1.185587 12 1 0 0.649267 -1.403384 1.237900 13 1 0 -0.828037 -1.082666 2.164135 14 1 0 -0.810516 -2.372113 0.950019 15 1 0 2.238405 -0.283686 -0.113133 16 8 0 2.086326 0.714185 0.900644 17 1 0 2.583484 1.499997 0.668924 18 7 0 -0.394026 0.973911 0.516909 19 8 0 -0.568069 1.882773 -0.550958 20 1 0 -0.364994 1.316282 -1.312729 21 1 0 -0.954085 1.353194 1.275913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388960 0.000000 3 H 2.443906 2.843717 0.000000 4 O 3.227297 2.511986 2.714881 0.000000 5 H 3.646540 3.056639 3.303863 0.958107 0.000000 6 H 1.969868 0.998953 2.585315 1.519744 2.092704 7 C 1.518865 2.359162 3.780023 4.651527 5.050534 8 H 2.144086 2.618522 4.578721 4.923663 5.188363 9 H 2.162644 3.311682 4.083267 5.382675 5.725634 10 H 2.153150 2.608976 4.089217 5.023308 5.574273 11 C 1.524742 2.440308 2.747728 3.299126 3.332508 12 H 2.168369 2.692157 2.385790 2.596872 2.504949 13 H 2.165650 3.367535 3.056278 4.222357 4.252173 14 H 2.146384 2.752371 3.770015 3.720261 3.568773 15 H 3.155656 2.812425 1.915167 1.012751 1.585358 16 O 3.290009 3.458835 1.066840 2.428110 2.908409 17 H 4.012782 4.061161 1.655511 2.932565 3.518837 18 N 1.520891 2.314361 1.464407 3.457133 4.074085 19 O 2.399845 2.600298 2.313196 3.925420 4.736644 20 H 2.293995 1.964675 2.565233 3.401760 4.248854 21 H 2.104728 3.189743 2.102340 4.399315 4.942528 6 7 8 9 10 6 H 0.000000 7 C 3.239425 0.000000 8 H 3.480729 1.091375 0.000000 9 H 4.090714 1.092339 1.774230 0.000000 10 H 3.572477 1.091082 1.773677 1.779476 0.000000 11 C 2.527409 2.532589 2.816615 2.748407 3.472171 12 H 2.354637 3.478011 3.788839 3.765846 4.301007 13 H 3.532723 2.803648 3.222927 2.574590 3.771057 14 H 2.889195 2.750556 2.592545 3.034456 3.767369 15 H 1.958569 4.659007 5.123477 5.239399 5.038606 16 O 2.903541 4.726354 5.426657 5.058111 5.083048 17 H 3.517142 5.385720 6.149247 5.731816 5.590554 18 N 2.612171 2.490464 3.435626 2.779298 2.700887 19 O 3.024072 2.960346 3.901181 3.436483 2.613005 20 H 2.396393 2.949543 3.693697 3.692388 2.582690 21 H 3.571668 2.611023 3.649295 2.488548 2.842266 11 12 13 14 15 11 C 0.000000 12 H 1.089321 0.000000 13 H 1.092704 1.772907 0.000000 14 H 1.091364 1.775466 1.771175 0.000000 15 H 3.168553 2.367356 3.902228 3.845483 0.000000 16 O 3.288474 2.581274 3.649465 4.233127 1.430601 17 H 4.201904 3.534763 4.532580 5.156694 1.977932 18 N 2.441256 2.694406 2.670437 3.399548 2.984660 19 O 3.692713 3.934559 4.029038 4.518382 3.572329 20 H 3.671816 3.864068 4.249464 4.350032 3.282775 21 H 2.776563 3.189186 2.595812 3.742290 3.847182 16 17 18 19 20 16 O 0.000000 17 H 0.958312 0.000000 18 N 2.523263 3.027448 0.000000 19 O 3.243233 3.401017 1.413033 0.000000 20 H 3.357158 3.557277 1.861622 0.970797 0.000000 21 H 3.129418 3.592266 1.016665 1.940855 2.655082 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1691259 1.3868988 1.1857978 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.4606694830 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.4462208926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.772668288 A.U. after 10 cycles Convg = 0.3534D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001392316 0.010465316 0.004696744 2 8 -0.007658028 -0.001926419 -0.004102948 3 1 0.015626538 0.000277105 0.002954202 4 8 0.009516891 -0.011329436 -0.008689399 5 1 0.001070393 -0.000482429 -0.000329724 6 1 -0.001431193 -0.000032348 -0.000341200 7 6 -0.001224488 -0.002111659 -0.000738146 8 1 -0.000518794 -0.000044750 -0.000147032 9 1 -0.000062405 0.000012408 -0.000049718 10 1 0.000131850 0.000098810 0.000092078 11 6 -0.001458517 0.000432736 -0.000745549 12 1 -0.000129885 -0.000084646 0.000227835 13 1 -0.000033608 -0.000071492 0.000029733 14 1 0.000056581 -0.000083298 -0.000016335 15 1 0.001773568 -0.003030735 -0.002486046 16 8 -0.003260811 0.011247012 0.010572987 17 1 -0.001972317 0.001847012 0.001083394 18 7 -0.003706337 -0.007749396 0.002296752 19 8 -0.004038742 0.002646398 -0.003188964 20 1 0.000553143 0.000629573 -0.000071175 21 1 -0.001841522 -0.000709761 -0.001047490 ------------------------------------------------------------------- Cartesian Forces: Max 0.015626538 RMS 0.004305302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 1.06211 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907361 -0.397719 0.111321 2 8 0 -0.355849 -0.640990 -1.140995 3 1 0 1.062230 0.907939 0.796440 4 8 0 2.120886 -0.962574 -0.857052 5 1 0 2.398955 -1.811211 -0.509929 6 1 0 0.614738 -0.854212 -1.052036 7 6 0 -2.419268 -0.368460 -0.031056 8 1 0 -2.768658 -1.335389 -0.397372 9 1 0 -2.894547 -0.166460 0.931542 10 1 0 -2.712911 0.403291 -0.744304 11 6 0 -0.438570 -1.373503 1.185497 12 1 0 0.649079 -1.403489 1.238208 13 1 0 -0.828085 -1.082780 2.164184 14 1 0 -0.810456 -2.372208 0.949975 15 1 0 2.240989 -0.287754 -0.116457 16 8 0 2.086280 0.715191 0.901642 17 1 0 2.580863 1.502692 0.670516 18 7 0 -0.394465 0.973120 0.517147 19 8 0 -0.568445 1.883015 -0.551250 20 1 0 -0.364173 1.317172 -1.312857 21 1 0 -0.956842 1.352164 1.274404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389836 0.000000 3 H 2.460370 2.857234 0.000000 4 O 3.229100 2.513614 2.711754 0.000000 5 H 3.649060 3.058858 3.299577 0.958124 0.000000 6 H 1.969409 0.997706 2.592739 1.522578 2.095986 7 C 1.518878 2.358800 3.799312 4.652767 5.052338 8 H 2.145325 2.618551 4.597108 4.925234 5.190693 9 H 2.162209 3.311431 4.102276 5.383998 5.727496 10 H 2.152608 2.608376 4.108558 5.024329 5.575852 11 C 1.525048 2.440488 2.758395 3.300255 3.334307 12 H 2.168860 2.692935 2.389258 2.598218 2.506848 13 H 2.165603 3.367848 3.067079 4.223594 4.253854 14 H 2.147402 2.752442 3.780197 3.720911 3.570204 15 H 3.158494 2.813898 1.911161 1.009103 1.581358 16 O 3.290146 3.460576 1.047329 2.430864 2.910843 17 H 4.011479 4.062170 1.635797 2.936423 3.522569 18 N 1.518868 2.314364 1.484659 3.458659 4.075608 19 O 2.399086 2.600691 2.329408 3.927263 4.738615 20 H 2.294382 1.965707 2.578998 3.403016 4.250453 21 H 2.101738 3.188732 2.121895 4.401537 4.944912 6 7 8 9 10 6 H 0.000000 7 C 3.237830 0.000000 8 H 3.479580 1.091427 0.000000 9 H 4.089335 1.092378 1.774333 0.000000 10 H 3.570610 1.091123 1.773831 1.779345 0.000000 11 C 2.526989 2.532445 2.817133 2.748321 3.471852 12 H 2.355441 3.478084 3.789550 3.765843 4.300905 13 H 3.532429 2.803782 3.223540 2.574745 3.770979 14 H 2.888518 2.750582 2.593240 3.034650 3.767401 15 H 1.959815 4.661738 5.125720 5.242780 5.041117 16 O 2.906084 4.726963 5.427958 5.058343 5.083173 17 H 3.519635 5.384674 6.149183 5.730123 5.588778 18 N 2.611507 2.490019 3.435455 2.778628 2.700214 19 O 3.023759 2.960622 3.901632 3.436534 2.612582 20 H 2.396081 2.950896 3.695367 3.693411 2.583602 21 H 3.570754 2.608344 3.646978 2.485653 2.838894 11 12 13 14 15 11 C 0.000000 12 H 1.089338 0.000000 13 H 1.092736 1.772653 0.000000 14 H 1.091412 1.775313 1.771225 0.000000 15 H 3.170799 2.369422 3.905458 3.846237 0.000000 16 O 3.289085 2.582175 3.649689 4.233845 1.437484 17 H 4.201747 3.535527 4.531736 5.156935 1.985079 18 N 2.440344 2.693916 2.669734 3.398766 2.989460 19 O 3.692975 3.935179 4.029507 4.518757 3.576898 20 H 3.672471 3.864791 4.250270 4.350988 3.285427 21 H 2.775927 3.189658 2.595618 3.741340 3.853563 16 17 18 19 20 16 O 0.000000 17 H 0.958222 0.000000 18 N 2.523580 3.025978 0.000000 19 O 3.243805 3.399338 1.414090 0.000000 20 H 3.357247 3.555478 1.862312 0.970541 0.000000 21 H 3.131338 3.592032 1.016553 1.940533 2.654506 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1678636 1.3860646 1.1852267 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3933567300 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.3789113073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.773435970 A.U. after 10 cycles Convg = 0.3320D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479916 0.010148993 0.004476840 2 8 -0.007920568 -0.001869917 -0.004038620 3 1 0.010698792 0.000880364 0.002573215 4 8 0.009617352 -0.011957352 -0.009207340 5 1 0.001053890 -0.000544450 -0.000403768 6 1 -0.001249328 -0.000057390 -0.000315833 7 6 -0.001344537 -0.002090523 -0.000737019 8 1 -0.000481577 -0.000041924 -0.000145258 9 1 -0.000090470 -0.000000486 -0.000058572 10 1 0.000108080 0.000087240 0.000091682 11 6 -0.001512945 0.000528092 -0.000737467 12 1 -0.000132056 -0.000067425 0.000197384 13 1 -0.000032437 -0.000084673 0.000037977 14 1 0.000025634 -0.000047137 -0.000044098 15 1 0.001794408 -0.002517115 -0.002035411 16 8 0.002736315 0.010692934 0.011267501 17 1 -0.001628885 0.001830023 0.001118257 18 7 -0.004614965 -0.007399211 0.002280721 19 8 -0.004180717 0.002622145 -0.003184356 20 1 0.000575954 0.000597106 -0.000102740 21 1 -0.001942023 -0.000709294 -0.001033096 ------------------------------------------------------------------- Cartesian Forces: Max 0.011957352 RMS 0.004091877 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04613 NET REACTION COORDINATE UP TO THIS POINT = 1.10824 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907602 -0.396167 0.111999 2 8 0 -0.356808 -0.641205 -1.141466 3 1 0 1.078124 0.909909 0.800910 4 8 0 2.122038 -0.964031 -0.858174 5 1 0 2.400933 -1.812309 -0.510771 6 1 0 0.612557 -0.854351 -1.052612 7 6 0 -2.419492 -0.368781 -0.031169 8 1 0 -2.769494 -1.335467 -0.397641 9 1 0 -2.894761 -0.166479 0.931420 10 1 0 -2.712746 0.403437 -0.744136 11 6 0 -0.438814 -1.373409 1.185382 12 1 0 0.648830 -1.403587 1.238543 13 1 0 -0.828150 -1.082959 2.164265 14 1 0 -0.810448 -2.372246 0.949849 15 1 0 2.244337 -0.291991 -0.119899 16 8 0 2.086925 0.716438 0.903020 17 1 0 2.578176 1.506152 0.672658 18 7 0 -0.395142 0.972163 0.517449 19 8 0 -0.568949 1.883318 -0.551619 20 1 0 -0.363064 1.318260 -1.313083 21 1 0 -0.960560 1.350841 1.272511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390896 0.000000 3 H 2.474579 2.870159 0.000000 4 O 3.231474 2.515780 2.711820 0.000000 5 H 3.652356 3.061764 3.298607 0.958148 0.000000 6 H 1.969044 0.996492 2.600944 1.525899 2.099896 7 C 1.518901 2.358313 3.815852 4.654434 5.054730 8 H 2.146779 2.618459 4.613286 4.927184 5.193601 9 H 2.161714 3.311106 4.118186 5.385815 5.730013 10 H 2.151948 2.607603 4.124849 5.025745 5.577966 11 C 1.525423 2.440711 2.768115 3.301768 3.336725 12 H 2.169441 2.693877 2.393341 2.599956 2.509386 13 H 2.165592 3.368259 3.076384 4.225268 4.256142 14 H 2.148562 2.752433 3.789648 3.721759 3.572102 15 H 3.162175 2.816293 1.911153 1.005806 1.577552 16 O 3.291017 3.463372 1.032248 2.434546 2.914099 17 H 4.010462 4.064028 1.619293 2.941652 3.527620 18 N 1.516355 2.314395 1.501578 3.460835 4.077813 19 O 2.398150 2.601180 2.343013 3.929731 4.741258 20 H 2.294917 1.966977 2.590895 3.404634 4.252511 21 H 2.098006 3.187483 2.138472 4.404641 4.948258 6 7 8 9 10 6 H 0.000000 7 C 3.236116 0.000000 8 H 3.478323 1.091460 0.000000 9 H 4.087888 1.092422 1.774438 0.000000 10 H 3.568589 1.091164 1.773997 1.779163 0.000000 11 C 2.526543 2.532264 2.817707 2.748245 3.471453 12 H 2.356345 3.478159 3.790340 3.765873 4.300761 13 H 3.532165 2.803989 3.224273 2.575019 3.770924 14 H 2.887698 2.750507 2.593935 3.034816 3.767325 15 H 1.961863 4.665305 5.128790 5.247032 5.044399 16 O 2.909576 4.728446 5.430178 5.059401 5.084086 17 H 3.523093 5.383998 6.149627 5.728672 5.587230 18 N 2.610881 2.489399 3.435127 2.777764 2.699321 19 O 3.023538 2.960967 3.902138 3.436636 2.612082 20 H 2.395813 2.952678 3.697460 3.694825 2.584881 21 H 3.569841 2.604835 3.643885 2.481881 2.834536 11 12 13 14 15 11 C 0.000000 12 H 1.089360 0.000000 13 H 1.092774 1.772352 0.000000 14 H 1.091451 1.775145 1.771266 0.000000 15 H 3.173723 2.372056 3.909374 3.847536 0.000000 16 O 3.290371 2.583640 3.650510 4.235202 1.445016 17 H 4.202021 3.536832 4.531163 5.157672 1.993217 18 N 2.439211 2.693333 2.668900 3.397724 2.995187 19 O 3.693288 3.935912 4.030137 4.519132 3.582308 20 H 3.673302 3.865640 4.251365 4.352109 3.288638 21 H 2.775130 3.190323 2.595407 3.740057 3.861226 16 17 18 19 20 16 O 0.000000 17 H 0.958145 0.000000 18 N 2.524819 3.024872 0.000000 19 O 3.245188 3.397868 1.415386 0.000000 20 H 3.357938 3.553782 1.863239 0.970312 0.000000 21 H 3.134670 3.592576 1.016471 1.940190 2.653932 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1661759 1.3848370 1.1843728 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.2802250516 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2657843817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.774029604 A.U. after 10 cycles Convg = 0.2769D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001561399 0.009334106 0.004032228 2 8 -0.008135232 -0.001729277 -0.003840736 3 1 0.005946786 0.001290961 0.002139963 4 8 0.009663749 -0.012481166 -0.009608247 5 1 0.001023350 -0.000607560 -0.000485231 6 1 -0.001023110 -0.000093739 -0.000287492 7 6 -0.001465111 -0.001942253 -0.000685573 8 1 -0.000398627 -0.000040573 -0.000136789 9 1 -0.000134067 -0.000019511 -0.000068503 10 1 0.000065897 0.000066598 0.000085547 11 6 -0.001542572 0.000648612 -0.000696405 12 1 -0.000142198 -0.000050723 0.000156072 13 1 -0.000035581 -0.000102917 0.000046445 14 1 -0.000018821 0.000004573 -0.000088067 15 1 0.001739621 -0.001890988 -0.001530186 16 8 0.008072310 0.010174512 0.011754503 17 1 -0.001198442 0.001764934 0.001143133 18 7 -0.005262333 -0.006639823 0.002164065 19 8 -0.004236513 0.002450574 -0.002995333 20 1 0.000588587 0.000548246 -0.000129006 21 1 -0.001946294 -0.000684584 -0.000970387 ------------------------------------------------------------------- Cartesian Forces: Max 0.012481166 RMS 0.004028661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04596 NET REACTION COORDINATE UP TO THIS POINT = 1.15420 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907914 -0.394458 0.112729 2 8 0 -0.358010 -0.641445 -1.142007 3 1 0 1.088233 0.912924 0.805470 4 8 0 2.123461 -0.965880 -0.859592 5 1 0 2.403295 -1.813801 -0.511989 6 1 0 0.610351 -0.854604 -1.053266 7 6 0 -2.419791 -0.369136 -0.031293 8 1 0 -2.770295 -1.335571 -0.397948 9 1 0 -2.895139 -0.166553 0.931248 10 1 0 -2.712658 0.403561 -0.743950 11 6 0 -0.439119 -1.373268 1.185253 12 1 0 0.648505 -1.403675 1.238851 13 1 0 -0.828243 -1.083224 2.164383 14 1 0 -0.810555 -2.372168 0.949578 15 1 0 2.248237 -0.295856 -0.123107 16 8 0 2.088367 0.717911 0.904763 17 1 0 2.575870 1.510206 0.675352 18 7 0 -0.396054 0.971142 0.517793 19 8 0 -0.569572 1.883655 -0.552033 20 1 0 -0.361682 1.319481 -1.313400 21 1 0 -0.965050 1.349300 1.270375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392034 0.000000 3 H 2.484701 2.881032 0.000000 4 O 3.234372 2.518474 2.715517 0.000000 5 H 3.656352 3.065313 3.301532 0.958178 0.000000 6 H 1.968859 0.995507 2.609104 1.529508 2.104207 7 C 1.518933 2.357706 3.827543 4.656535 5.057696 8 H 2.148242 2.618120 4.625168 4.929364 5.196897 9 H 2.161245 3.310730 4.128964 5.388170 5.733216 10 H 2.151241 2.606695 4.136052 5.027603 5.580634 11 C 1.525826 2.440959 2.775556 3.303660 3.339762 12 H 2.170049 2.694912 2.397459 2.602042 2.512554 13 H 2.165648 3.368754 3.082877 4.227381 4.259055 14 H 2.149682 2.752258 3.797102 3.722793 3.574462 15 H 3.166485 2.819594 1.915466 1.003450 1.574621 16 O 3.292777 3.467257 1.023796 2.439126 2.918207 17 H 4.010118 4.066946 1.608335 2.948174 3.533919 18 N 1.513586 2.314481 1.513029 3.463698 4.080774 19 O 2.397120 2.601722 2.352328 3.932793 4.744546 20 H 2.295605 1.968406 2.599452 3.406575 4.254976 21 H 2.093825 3.186087 2.150007 4.408596 4.952552 6 7 8 9 10 6 H 0.000000 7 C 3.234481 0.000000 8 H 3.477000 1.091460 0.000000 9 H 4.086584 1.092466 1.774528 0.000000 10 H 3.566657 1.091197 1.774153 1.778937 0.000000 11 C 2.526136 2.532060 2.818213 2.748221 3.471012 12 H 2.357273 3.478215 3.791034 3.765967 4.300584 13 H 3.532009 2.804272 3.225025 2.575455 3.770935 14 H 2.886755 2.750252 2.594406 3.034891 3.767056 15 H 1.964705 4.669506 5.132465 5.251923 5.048278 16 O 2.913968 4.730894 5.433271 5.061454 5.085953 17 H 3.527565 5.384042 6.150764 5.727910 5.586378 18 N 2.610445 2.488645 3.434607 2.776818 2.698295 19 O 3.023493 2.961342 3.902606 3.436821 2.611577 20 H 2.395655 2.954833 3.699833 3.696640 2.586556 21 H 3.569088 2.600699 3.640157 2.477511 2.829499 11 12 13 14 15 11 C 0.000000 12 H 1.089368 0.000000 13 H 1.092813 1.772029 0.000000 14 H 1.091470 1.774968 1.771282 0.000000 15 H 3.177184 2.375149 3.913731 3.849406 0.000000 16 O 3.292399 2.585720 3.652033 4.237256 1.452514 17 H 4.202925 3.538781 4.531124 5.159060 2.001684 18 N 2.437953 2.692729 2.668046 3.396464 3.001385 19 O 3.693606 3.936688 4.030905 4.519395 3.588076 20 H 3.674256 3.866529 4.252722 4.353255 3.292080 21 H 2.774207 3.191148 2.595214 3.738462 3.869566 16 17 18 19 20 16 O 0.000000 17 H 0.958134 0.000000 18 N 2.527097 3.024525 0.000000 19 O 3.247437 3.397020 1.416797 0.000000 20 H 3.359296 3.552566 1.864346 0.970149 0.000000 21 H 3.139375 3.594170 1.016435 1.939874 2.653457 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1640902 1.3832183 1.1832282 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1154143314 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.1009799904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.774513403 A.U. after 9 cycles Convg = 0.6832D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001638198 0.008095631 0.003404139 2 8 -0.008197527 -0.001531126 -0.003518304 3 1 0.003065612 0.001228568 0.001826144 4 8 0.009654104 -0.012687592 -0.009707082 5 1 0.000980856 -0.000652408 -0.000553891 6 1 -0.000824333 -0.000129422 -0.000264183 7 6 -0.001572592 -0.001681472 -0.000584974 8 1 -0.000286398 -0.000046601 -0.000125203 9 1 -0.000185324 -0.000043075 -0.000077021 10 1 0.000009980 0.000040276 0.000071416 11 6 -0.001553902 0.000787004 -0.000635597 12 1 -0.000132680 -0.000022000 0.000101021 13 1 -0.000042957 -0.000121040 0.000053068 14 1 -0.000068181 0.000059487 -0.000140647 15 1 0.001598361 -0.001364124 -0.001159534 16 8 0.011040795 0.009964455 0.011846990 17 1 -0.000783390 0.001637868 0.001156565 18 7 -0.005609920 -0.005538135 0.001954872 19 8 -0.004194339 0.002142506 -0.002646875 20 1 0.000584242 0.000493681 -0.000132087 21 1 -0.001844208 -0.000632481 -0.000868817 ------------------------------------------------------------------- Cartesian Forces: Max 0.012687592 RMS 0.004000775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04599 NET REACTION COORDINATE UP TO THIS POINT = 1.20019 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908279 -0.392845 0.113396 2 8 0 -0.359333 -0.641679 -1.142549 3 1 0 1.094137 0.915809 0.809871 4 8 0 2.125029 -0.967933 -0.861156 5 1 0 2.405787 -1.815542 -0.513466 6 1 0 0.608317 -0.854958 -1.053943 7 6 0 -2.420143 -0.369470 -0.031408 8 1 0 -2.770899 -1.335709 -0.398260 9 1 0 -2.895682 -0.166695 0.931041 10 1 0 -2.712705 0.403631 -0.743788 11 6 0 -0.439455 -1.373083 1.185121 12 1 0 0.648168 -1.403696 1.239042 13 1 0 -0.828365 -1.083554 2.164527 14 1 0 -0.810785 -2.371955 0.949153 15 1 0 2.252133 -0.299028 -0.125931 16 8 0 2.090280 0.719522 0.906681 17 1 0 2.574290 1.514307 0.678340 18 7 0 -0.397107 0.970218 0.518132 19 8 0 -0.570247 1.883975 -0.552430 20 1 0 -0.360187 1.320691 -1.313727 21 1 0 -0.969665 1.347762 1.268303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393075 0.000000 3 H 2.491450 2.889687 0.000000 4 O 3.237505 2.521444 2.720947 0.000000 5 H 3.660609 3.069135 3.306347 0.958204 0.000000 6 H 1.968830 0.994829 2.616379 1.533084 2.108491 7 C 1.518962 2.357047 3.835343 4.658887 5.060939 8 H 2.149450 2.617497 4.633294 4.931495 5.200152 9 H 2.160893 3.310355 4.135837 5.390871 5.736799 10 H 2.150602 2.605771 4.143456 5.029775 5.583613 11 C 1.526190 2.441192 2.780601 3.305749 3.343108 12 H 2.170582 2.695868 2.400663 2.604196 2.515974 13 H 2.165780 3.369272 3.086837 4.229735 4.262299 14 H 2.150551 2.751887 3.802305 3.723910 3.577036 15 H 3.170849 2.823239 1.921591 1.002071 1.572771 16 O 3.295151 3.471717 1.019903 2.444168 2.922826 17 H 4.010571 4.070634 1.601984 2.955232 3.540719 18 N 1.510977 2.314628 1.520487 3.466993 4.084222 19 O 2.396143 2.602240 2.358682 3.936140 4.748128 20 H 2.296365 1.969822 2.605505 3.408654 4.257580 21 H 2.089806 3.184743 2.157781 4.412955 4.957305 6 7 8 9 10 6 H 0.000000 7 C 3.233086 0.000000 8 H 3.475649 1.091435 0.000000 9 H 4.085569 1.092503 1.774601 0.000000 10 H 3.565028 1.091220 1.774283 1.778709 0.000000 11 C 2.525804 2.531858 2.818532 2.748268 3.470600 12 H 2.358067 3.478247 3.791490 3.766153 4.300408 13 H 3.531976 2.804604 3.225662 2.576027 3.771041 14 H 2.885745 2.749815 2.594489 3.034846 3.766593 15 H 1.967841 4.673763 5.136119 5.256872 5.052237 16 O 2.918775 4.733902 5.436718 5.064167 5.088467 17 H 3.532601 5.384860 6.152455 5.728020 5.586445 18 N 2.610281 2.487857 3.433943 2.775958 2.697306 19 O 3.023620 2.961687 3.902948 3.437089 2.611161 20 H 2.395608 2.957094 3.702171 3.698653 2.588469 21 H 3.568589 2.596539 3.636330 2.473230 2.824550 11 12 13 14 15 11 C 0.000000 12 H 1.089390 0.000000 13 H 1.092847 1.771769 0.000000 14 H 1.091473 1.774854 1.771276 0.000000 15 H 3.180739 2.378265 3.918054 3.851533 0.000000 16 O 3.294857 2.588089 3.654005 4.239719 1.459427 17 H 4.204344 3.541055 4.531633 5.160921 2.009682 18 N 2.436745 2.692170 2.667317 3.395149 3.007371 19 O 3.693862 3.937345 4.031713 4.519464 3.593498 20 H 3.675179 3.867259 4.254155 4.354228 3.295234 21 H 2.773272 3.191984 2.595088 3.736763 3.877601 16 17 18 19 20 16 O 0.000000 17 H 0.958169 0.000000 18 N 2.530003 3.025045 0.000000 19 O 3.250132 3.396993 1.418108 0.000000 20 H 3.361013 3.552038 1.865450 0.970045 0.000000 21 H 3.144633 3.596583 1.016424 1.939620 2.653125 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1618306 1.3813994 1.1819227 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.9224423616 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.9080150986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.774946958 A.U. after 9 cycles Convg = 0.4545D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001734161 0.006783725 0.002757896 2 8 -0.008073210 -0.001339409 -0.003157263 3 1 0.001883641 0.000919010 0.001623895 4 8 0.009593416 -0.012532631 -0.009503228 5 1 0.000938971 -0.000673948 -0.000588119 6 1 -0.000717463 -0.000151458 -0.000252534 7 6 -0.001663978 -0.001402833 -0.000473621 8 1 -0.000183142 -0.000057923 -0.000115163 9 1 -0.000230820 -0.000066855 -0.000081128 10 1 -0.000043996 0.000014522 0.000053712 11 6 -0.001543775 0.000916292 -0.000583906 12 1 -0.000120663 0.000011619 0.000045228 13 1 -0.000050897 -0.000132286 0.000055401 14 1 -0.000106686 0.000101597 -0.000185158 15 1 0.001424094 -0.001080877 -0.001010072 16 8 0.012067355 0.009914936 0.011659812 17 1 -0.000482380 0.001495948 0.001156433 18 7 -0.005729380 -0.004397904 0.001724191 19 8 -0.004099494 0.001797835 -0.002255837 20 1 0.000566931 0.000444201 -0.000112940 21 1 -0.001694363 -0.000563561 -0.000757601 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532631 RMS 0.003910710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04616 NET REACTION COORDINATE UP TO THIS POINT = 1.24635 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908694 -0.391416 0.113965 2 8 0 -0.360711 -0.641898 -1.143067 3 1 0 1.098411 0.917989 0.814101 4 8 0 2.126685 -0.970078 -0.862777 5 1 0 2.408315 -1.817419 -0.515087 6 1 0 0.606390 -0.855386 -1.054634 7 6 0 -2.420537 -0.369765 -0.031505 8 1 0 -2.771290 -1.335888 -0.398567 9 1 0 -2.896365 -0.166909 0.930818 10 1 0 -2.712890 0.403639 -0.743665 11 6 0 -0.439809 -1.372858 1.184989 12 1 0 0.647839 -1.403626 1.239094 13 1 0 -0.828514 -1.083923 2.164679 14 1 0 -0.811113 -2.371637 0.948599 15 1 0 2.255821 -0.301792 -0.128631 16 8 0 2.092405 0.721230 0.908679 17 1 0 2.573306 1.518272 0.681486 18 7 0 -0.398240 0.969446 0.518451 19 8 0 -0.570947 1.884259 -0.552788 20 1 0 -0.358660 1.321842 -1.314007 21 1 0 -0.974118 1.346332 1.266396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393971 0.000000 3 H 2.496638 2.897031 0.000000 4 O 3.240741 2.524560 2.726548 0.000000 5 H 3.664934 3.073063 3.311351 0.958222 0.000000 6 H 1.968851 0.994325 2.622806 1.536639 2.112712 7 C 1.518979 2.356376 3.841400 4.661396 5.064322 8 H 2.150344 2.616638 4.639516 4.933504 5.203245 9 H 2.160668 3.310007 4.141118 5.393801 5.740597 10 H 2.150062 2.604883 4.149362 5.032174 5.586778 11 C 1.526491 2.441394 2.784180 3.307940 3.346595 12 H 2.171009 2.696682 2.402817 2.606302 2.519455 13 H 2.165969 3.369778 3.089457 4.232215 4.265703 14 H 2.151141 2.751350 3.806049 3.725065 3.579700 15 H 3.175066 2.826835 1.927747 1.001125 1.571536 16 O 3.297901 3.476429 1.017686 2.449439 2.927737 17 H 4.011648 4.074774 1.597888 2.962448 3.547653 18 N 1.508682 2.314839 1.526441 3.470561 4.087979 19 O 2.395273 2.602709 2.364069 3.939613 4.751825 20 H 2.297150 1.971167 2.610555 3.410784 4.260209 21 H 2.086180 3.183526 2.164122 4.417478 4.962243 6 7 8 9 10 6 H 0.000000 7 C 3.231858 0.000000 8 H 3.474195 1.091401 0.000000 9 H 4.084766 1.092533 1.774661 0.000000 10 H 3.563632 1.091236 1.774390 1.778505 0.000000 11 C 2.525514 2.531667 2.818656 2.748379 3.470238 12 H 2.358702 3.478250 3.791697 3.766415 4.300238 13 H 3.532018 2.804957 3.226158 2.576691 3.771231 14 H 2.884662 2.749244 2.594210 3.034702 3.765989 15 H 1.970931 4.677861 5.139462 5.261715 5.056085 16 O 2.923792 4.737179 5.440235 5.067259 5.091363 17 H 3.537955 5.386233 6.154466 5.728814 5.587248 18 N 2.610343 2.487091 3.433199 2.775243 2.696420 19 O 3.023843 2.961983 3.903158 3.437433 2.610860 20 H 2.395604 2.959338 3.704368 3.700752 2.590519 21 H 3.568298 2.592618 3.632663 2.469321 2.819990 11 12 13 14 15 11 C 0.000000 12 H 1.089427 0.000000 13 H 1.092871 1.771591 0.000000 14 H 1.091469 1.774817 1.771260 0.000000 15 H 3.184211 2.381243 3.922260 3.853670 0.000000 16 O 3.297524 2.590552 3.656211 4.242386 1.466046 17 H 4.206069 3.543422 4.532511 5.163045 2.017354 18 N 2.435650 2.691669 2.666744 3.393866 3.013106 19 O 3.694033 3.937826 4.032502 4.519347 3.598520 20 H 3.676000 3.867757 4.255552 4.354985 3.298002 21 H 2.772384 3.192767 2.595044 3.735085 3.885219 16 17 18 19 20 16 O 0.000000 17 H 0.958206 0.000000 18 N 2.533220 3.026199 0.000000 19 O 3.252994 3.397603 1.419247 0.000000 20 H 3.362855 3.552042 1.866454 0.969965 0.000000 21 H 3.149965 3.599431 1.016415 1.939418 2.652898 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1595085 1.3794873 1.1805312 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.7188813755 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.7044614265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.775354108 A.U. after 9 cycles Convg = 0.3725D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001852841 0.005608623 0.002189312 2 8 -0.007837833 -0.001178054 -0.002818113 3 1 0.001374955 0.000644790 0.001462412 4 8 0.009482596 -0.012206990 -0.009192064 5 1 0.000902541 -0.000676936 -0.000591888 6 1 -0.000671149 -0.000165493 -0.000247630 7 6 -0.001746911 -0.001166958 -0.000378079 8 1 -0.000106868 -0.000070212 -0.000108291 9 1 -0.000264449 -0.000088178 -0.000081215 10 1 -0.000089368 -0.000007019 0.000036037 11 6 -0.001523258 0.001018597 -0.000555882 12 1 -0.000116206 0.000039690 -0.000003670 13 1 -0.000058321 -0.000134533 0.000054397 14 1 -0.000129715 0.000127526 -0.000214241 15 1 0.001273233 -0.000943114 -0.000958261 16 8 0.012358471 0.009816027 0.011382057 17 1 -0.000285111 0.001379705 0.001141528 18 7 -0.005718389 -0.003396274 0.001513059 19 8 -0.003993314 0.001485358 -0.001891352 20 1 0.000544356 0.000400658 -0.000086026 21 1 -0.001542420 -0.000487213 -0.000652088 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358471 RMS 0.003792334 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 1.29257 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909161 -0.390179 0.114437 2 8 0 -0.362113 -0.642100 -1.143552 3 1 0 1.101981 0.919567 0.818128 4 8 0 2.128400 -0.972267 -0.864422 5 1 0 2.410875 -1.819366 -0.516779 6 1 0 0.604484 -0.855880 -1.055345 7 6 0 -2.420971 -0.370025 -0.031588 8 1 0 -2.771519 -1.336105 -0.398872 9 1 0 -2.897163 -0.167191 0.930586 10 1 0 -2.713203 0.403593 -0.743583 11 6 0 -0.440176 -1.372602 1.184855 12 1 0 0.647506 -1.403478 1.239022 13 1 0 -0.828690 -1.084306 2.164830 14 1 0 -0.811505 -2.371247 0.947956 15 1 0 2.259324 -0.304387 -0.131350 16 8 0 2.094658 0.723002 0.910725 17 1 0 2.572705 1.522141 0.684741 18 7 0 -0.399421 0.968829 0.518746 19 8 0 -0.571665 1.884506 -0.553102 20 1 0 -0.357121 1.322937 -1.314223 21 1 0 -0.978366 1.345042 1.264660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394727 0.000000 3 H 2.501062 2.903543 0.000000 4 O 3.244035 2.527761 2.731949 0.000000 5 H 3.669284 3.077054 3.316163 0.958240 0.000000 6 H 1.968855 0.993878 2.628615 1.540232 2.116933 7 C 1.518979 2.355713 3.846590 4.664019 5.067814 8 H 2.150963 2.615613 4.644690 4.935415 5.206213 9 H 2.160550 3.309693 4.145702 5.396896 5.744547 10 H 2.149614 2.604049 4.154612 5.034750 5.590095 11 C 1.526727 2.441558 2.786893 3.310194 3.350171 12 H 2.171331 2.697348 2.404213 2.608345 2.522949 13 H 2.166194 3.370257 3.091376 4.234773 4.269207 14 H 2.151492 2.750692 3.808903 3.726244 3.582423 15 H 3.179162 2.830289 1.933654 1.000300 1.570568 16 O 3.300936 3.481276 1.016179 2.454836 2.932814 17 H 4.013179 4.079185 1.594966 2.969745 3.554646 18 N 1.506719 2.315107 1.531752 3.474318 4.091957 19 O 2.394516 2.603128 2.369065 3.943148 4.755579 20 H 2.297953 1.972441 2.615073 3.412930 4.262838 21 H 2.082977 3.182450 2.169853 4.422093 4.967289 6 7 8 9 10 6 H 0.000000 7 C 3.230714 0.000000 8 H 3.472603 1.091372 0.000000 9 H 4.084085 1.092557 1.774713 0.000000 10 H 3.562375 1.091248 1.774479 1.778336 0.000000 11 C 2.525235 2.531490 2.818632 2.748537 3.469927 12 H 2.359202 3.478221 3.791698 3.766725 4.300069 13 H 3.532095 2.805317 3.226539 2.577409 3.771485 14 H 2.883501 2.748595 2.593669 3.034490 3.765301 15 H 1.973932 4.681818 5.142508 5.266488 5.059851 16 O 2.928979 4.740629 5.443772 5.070613 5.094535 17 H 3.543554 5.387970 6.156665 5.730074 5.588567 18 N 2.610585 2.486375 3.432432 2.774683 2.695654 19 O 3.024117 2.962232 3.903265 3.437839 2.610665 20 H 2.395609 2.961545 3.706439 3.702900 2.592672 21 H 3.568178 2.588981 3.629227 2.465813 2.815853 11 12 13 14 15 11 C 0.000000 12 H 1.089467 0.000000 13 H 1.092891 1.771482 0.000000 14 H 1.091466 1.774826 1.771241 0.000000 15 H 3.187597 2.384088 3.926391 3.855749 0.000000 16 O 3.300316 2.593057 3.658566 4.245179 1.472604 17 H 4.207981 3.545824 4.533621 5.165330 2.024949 18 N 2.434678 2.691225 2.666313 3.392659 3.018714 19 O 3.694121 3.938137 4.033244 4.519085 3.603280 20 H 3.676713 3.868032 4.256877 4.355561 3.300478 21 H 2.771571 3.193506 2.595079 3.733489 3.892570 16 17 18 19 20 16 O 0.000000 17 H 0.958239 0.000000 18 N 2.536634 3.027746 0.000000 19 O 3.255942 3.398621 1.420208 0.000000 20 H 3.364749 3.552382 1.867340 0.969894 0.000000 21 H 3.155263 3.602469 1.016416 1.939250 2.652749 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1571603 1.3775204 1.1790805 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.5106205034 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.4962079503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00699 SCF Done: E(RwB97XD) = -477.775741776 A.U. after 8 cycles Convg = 0.9633D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001982187 0.004615967 0.001718464 2 8 -0.007566971 -0.001042263 -0.002521391 3 1 0.001156035 0.000444609 0.001324648 4 8 0.009331995 -0.011843168 -0.008880798 5 1 0.000869430 -0.000664568 -0.000578895 6 1 -0.000636007 -0.000179673 -0.000241005 7 6 -0.001826698 -0.000986598 -0.000306392 8 1 -0.000055555 -0.000078573 -0.000102714 9 1 -0.000286129 -0.000106171 -0.000078569 10 1 -0.000124795 -0.000024419 0.000020730 11 6 -0.001504121 0.001089346 -0.000550291 12 1 -0.000112851 0.000061547 -0.000044476 13 1 -0.000063946 -0.000129375 0.000049165 14 1 -0.000139700 0.000141459 -0.000228321 15 1 0.001159538 -0.000851923 -0.000914864 16 8 0.012340765 0.009656197 0.011075863 17 1 -0.000158458 0.001282926 0.001116718 18 7 -0.005632242 -0.002558605 0.001337311 19 8 -0.003893933 0.001224472 -0.001573634 20 1 0.000519990 0.000361604 -0.000058891 21 1 -0.001394161 -0.000412793 -0.000562658 ------------------------------------------------------------------- Cartesian Forces: Max 0.012340765 RMS 0.003670812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 1.33880 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909681 -0.389116 0.114823 2 8 0 -0.363524 -0.642287 -1.144007 3 1 0 1.105274 0.920710 0.821945 4 8 0 2.130159 -0.974483 -0.866081 5 1 0 2.413455 -1.821349 -0.518493 6 1 0 0.602594 -0.856439 -1.056062 7 6 0 -2.421444 -0.370258 -0.031659 8 1 0 -2.771637 -1.336351 -0.399176 9 1 0 -2.898048 -0.167534 0.930356 10 1 0 -2.713622 0.403498 -0.743540 11 6 0 -0.440555 -1.372319 1.184714 12 1 0 0.647168 -1.403265 1.238835 13 1 0 -0.828889 -1.084681 2.164968 14 1 0 -0.811931 -2.370812 0.947260 15 1 0 2.262689 -0.306874 -0.134068 16 8 0 2.096994 0.724817 0.912803 17 1 0 2.572380 1.525919 0.688057 18 7 0 -0.400631 0.968349 0.519020 19 8 0 -0.572397 1.884718 -0.553375 20 1 0 -0.355586 1.323970 -1.314371 21 1 0 -0.982372 1.343908 1.263089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395362 0.000000 3 H 2.505137 2.909518 0.000000 4 O 3.247376 2.531017 2.737075 0.000000 5 H 3.673638 3.081082 3.320693 0.958257 0.000000 6 H 1.968841 0.993468 2.633982 1.543853 2.121144 7 C 1.518960 2.355070 3.851361 4.666737 5.071383 8 H 2.151355 2.614480 4.649290 4.937261 5.209092 9 H 2.160508 3.309408 4.150014 5.400112 5.748594 10 H 2.149240 2.603268 4.159594 5.037466 5.593525 11 C 1.526903 2.441684 2.789117 3.312492 3.353791 12 H 2.171561 2.697874 2.405104 2.610324 2.526414 13 H 2.166433 3.370696 3.092943 4.237378 4.272756 14 H 2.151656 2.749957 3.811233 3.727443 3.585172 15 H 3.183180 2.833632 1.939209 0.999555 1.569761 16 O 3.304196 3.486200 1.014957 2.460315 2.937978 17 H 4.015059 4.083761 1.592672 2.977065 3.561632 18 N 1.505065 2.315423 1.536809 3.478218 4.096087 19 O 2.393861 2.603504 2.373899 3.946723 4.759356 20 H 2.298756 1.973640 2.619271 3.415081 4.265447 21 H 2.080185 3.181518 2.175309 4.426754 4.972376 6 7 8 9 10 6 H 0.000000 7 C 3.229640 0.000000 8 H 3.470914 1.091347 0.000000 9 H 4.083496 1.092575 1.774758 0.000000 10 H 3.561236 1.091257 1.774550 1.778206 0.000000 11 C 2.524949 2.531326 2.818500 2.748723 3.469658 12 H 2.359568 3.478166 3.791541 3.767060 4.299897 13 H 3.532177 2.805673 3.226831 2.578147 3.771779 14 H 2.882275 2.747914 2.592961 3.034238 3.764576 15 H 1.976869 4.685681 5.145341 5.271206 5.063571 16 O 2.934286 4.744205 5.447317 5.074155 5.097916 17 H 3.549315 5.389968 6.158991 5.731673 5.590270 18 N 2.610976 2.485720 3.431675 2.774260 2.695004 19 O 3.024440 2.962445 3.903296 3.438291 2.610560 20 H 2.395624 2.963702 3.708394 3.705064 2.594890 21 H 3.568207 2.585665 3.626069 2.462719 2.812145 11 12 13 14 15 11 C 0.000000 12 H 1.089508 0.000000 13 H 1.092904 1.771429 0.000000 14 H 1.091463 1.774860 1.771223 0.000000 15 H 3.190907 2.386807 3.930446 3.857771 0.000000 16 O 3.303191 2.595579 3.661010 4.248052 1.479114 17 H 4.210015 3.548228 4.534880 5.167713 2.032468 18 N 2.433818 2.690831 2.665986 3.391541 3.024233 19 O 3.694134 3.938298 4.033920 4.518719 3.607853 20 H 3.677312 3.868099 4.258100 4.355989 3.302745 21 H 2.770848 3.194205 2.595185 3.732015 3.899685 16 17 18 19 20 16 O 0.000000 17 H 0.958263 0.000000 18 N 2.540178 3.029562 0.000000 19 O 3.258942 3.399928 1.421010 0.000000 20 H 3.366666 3.552954 1.868106 0.969826 0.000000 21 H 3.160454 3.605558 1.016418 1.939097 2.652652 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1548004 1.3755166 1.1775841 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.2998181128 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.2854130339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.776112972 A.U. after 8 cycles Convg = 0.8925D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.94D-02 6.11D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.94D-03 2.16D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.01D-04 2.69D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.35D-06 1.70D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 7.55D-09 1.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.26D-11 7.64D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002095091 0.003800414 0.001337978 2 8 -0.007261748 -0.000926855 -0.002262201 3 1 0.001040247 0.000315316 0.001201717 4 8 0.009131199 -0.011434905 -0.008551534 5 1 0.000835177 -0.000644952 -0.000555207 6 1 -0.000606728 -0.000191804 -0.000230775 7 6 -0.001884718 -0.000851190 -0.000255179 8 1 -0.000028184 -0.000087963 -0.000100116 9 1 -0.000298600 -0.000119276 -0.000072773 10 1 -0.000155193 -0.000032862 0.000005140 11 6 -0.001479246 0.001121936 -0.000558486 12 1 -0.000107003 0.000076591 -0.000078804 13 1 -0.000073504 -0.000121683 0.000052845 14 1 -0.000139479 0.000147254 -0.000235202 15 1 0.001067370 -0.000797528 -0.000884302 16 8 0.012188201 0.009415199 0.010739696 17 1 -0.000074776 0.001209220 0.001084455 18 7 -0.005495449 -0.001875560 0.001196120 19 8 -0.003802349 0.001011893 -0.001314174 20 1 0.000498661 0.000327766 -0.000036624 21 1 -0.001258790 -0.000341011 -0.000482573 ------------------------------------------------------------------- Cartesian Forces: Max 0.012188201 RMS 0.003545369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.38504 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910249 -0.388201 0.115136 2 8 0 -0.364934 -0.642462 -1.144433 3 1 0 1.108439 0.921557 0.825553 4 8 0 2.131950 -0.976714 -0.867749 5 1 0 2.416037 -1.823346 -0.520196 6 1 0 0.600715 -0.857059 -1.056771 7 6 0 -2.421952 -0.370470 -0.031723 8 1 0 -2.771695 -1.336622 -0.399481 9 1 0 -2.898995 -0.167927 0.930132 10 1 0 -2.714142 0.403371 -0.743531 11 6 0 -0.440943 -1.372020 1.184565 12 1 0 0.646829 -1.403003 1.238544 13 1 0 -0.829119 -1.085054 2.165106 14 1 0 -0.812363 -2.370352 0.946522 15 1 0 2.265942 -0.309311 -0.136798 16 8 0 2.099394 0.726659 0.914902 17 1 0 2.572236 1.529637 0.691414 18 7 0 -0.401858 0.967989 0.519278 19 8 0 -0.573144 1.884902 -0.553613 20 1 0 -0.354048 1.324951 -1.314457 21 1 0 -0.986138 1.342936 1.261675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395898 0.000000 3 H 2.509036 2.915102 0.000000 4 O 3.250751 2.534306 2.741947 0.000000 5 H 3.677971 3.085119 3.324958 0.958272 0.000000 6 H 1.968808 0.993083 2.639015 1.547491 2.125328 7 C 1.518923 2.354448 3.855893 4.669528 5.074997 8 H 2.151584 2.613295 4.653549 4.939083 5.211913 9 H 2.160520 3.309149 4.154207 5.403417 5.752688 10 H 2.148936 2.602551 4.164453 5.040305 5.597043 11 C 1.527032 2.441775 2.791052 3.314821 3.357416 12 H 2.171718 2.698270 2.405665 2.612236 2.529813 13 H 2.166695 3.371113 3.094353 4.240032 4.276325 14 H 2.151676 2.749162 3.813238 3.728644 3.587903 15 H 3.187143 2.836868 1.944471 0.998833 1.569020 16 O 3.307642 3.491169 1.013884 2.465843 2.943178 17 H 4.017201 4.088436 1.590741 2.984398 3.568598 18 N 1.503677 2.315782 1.541738 3.482225 4.100316 19 O 2.393296 2.603840 2.378624 3.950324 4.763132 20 H 2.299563 1.974776 2.623211 3.417220 4.268020 21 H 2.077775 3.180732 2.180599 4.431443 4.977469 6 7 8 9 10 6 H 0.000000 7 C 3.228623 0.000000 8 H 3.469173 1.091337 0.000000 9 H 4.082971 1.092592 1.774802 0.000000 10 H 3.560208 1.091273 1.774615 1.778117 0.000000 11 C 2.524643 2.531176 2.818308 2.748926 3.469439 12 H 2.359799 3.478091 3.791284 3.767412 4.299737 13 H 3.532265 2.806030 3.227073 2.578890 3.772121 14 H 2.880977 2.747229 2.592162 3.033971 3.763853 15 H 1.979737 4.689470 5.148024 5.275879 5.067275 16 O 2.939677 4.747879 5.450894 5.077835 5.101475 17 H 3.555188 5.392147 6.161420 5.733505 5.592257 18 N 2.611491 2.485127 3.430959 2.773950 2.694465 19 O 3.024808 2.962628 3.903281 3.438777 2.610532 20 H 2.395651 2.965820 3.710279 3.707239 2.597174 21 H 3.568371 2.582673 3.623215 2.460010 2.808849 11 12 13 14 15 11 C 0.000000 12 H 1.089551 0.000000 13 H 1.092927 1.771449 0.000000 14 H 1.091460 1.774904 1.771220 0.000000 15 H 3.194147 2.389404 3.934455 3.859719 0.000000 16 O 3.306128 2.598105 3.663537 4.250977 1.485613 17 H 4.212133 3.550622 4.536253 5.170156 2.039971 18 N 2.433060 2.690482 2.665763 3.390513 3.029701 19 O 3.694088 3.938334 4.034551 4.518277 3.612300 20 H 3.677814 3.867984 4.259247 4.356300 3.304851 21 H 2.770229 3.194886 2.595377 3.730688 3.906619 16 17 18 19 20 16 O 0.000000 17 H 0.958280 0.000000 18 N 2.543820 3.031553 0.000000 19 O 3.261982 3.401429 1.421676 0.000000 20 H 3.368587 3.553667 1.868767 0.969758 0.000000 21 H 3.165526 3.608612 1.016426 1.938959 2.652606 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1524337 1.3734871 1.1760510 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.0872300488 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.0728325083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.776469614 A.U. after 8 cycles Convg = 0.8422D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231612 0.003139788 0.001041537 2 8 -0.006976997 -0.000838887 -0.002045714 3 1 0.000968253 0.000239427 0.001094197 4 8 0.008962715 -0.011071251 -0.008273368 5 1 0.000811902 -0.000620947 -0.000527076 6 1 -0.000587165 -0.000203830 -0.000220789 7 6 -0.001988928 -0.000767990 -0.000227990 8 1 -0.000008309 -0.000080963 -0.000092514 9 1 -0.000302356 -0.000131183 -0.000070364 10 1 -0.000170869 -0.000050928 0.000003265 11 6 -0.001474874 0.001151871 -0.000581749 12 1 -0.000111505 0.000093118 -0.000104570 13 1 -0.000064992 -0.000106787 0.000023420 14 1 -0.000136924 0.000141468 -0.000222958 15 1 0.001012114 -0.000752259 -0.000849994 16 8 0.012031288 0.009182226 0.010455245 17 1 -0.000018054 0.001139085 0.001047965 18 7 -0.005318306 -0.001327704 0.001072137 19 8 -0.003732227 0.000850223 -0.001081370 20 1 0.000470724 0.000297481 -0.000014798 21 1 -0.001133879 -0.000281957 -0.000424512 ------------------------------------------------------------------- Cartesian Forces: Max 0.012031288 RMS 0.003439932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.43128 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910878 -0.387417 0.115387 2 8 0 -0.366338 -0.642626 -1.144834 3 1 0 1.111536 0.922250 0.828959 4 8 0 2.133774 -0.978950 -0.869419 5 1 0 2.418652 -1.825333 -0.521866 6 1 0 0.598833 -0.857741 -1.057469 7 6 0 -2.422510 -0.370672 -0.031781 8 1 0 -2.771715 -1.336895 -0.399780 9 1 0 -2.899986 -0.168368 0.929914 10 1 0 -2.714727 0.403198 -0.743536 11 6 0 -0.441347 -1.371703 1.184398 12 1 0 0.646468 -1.402675 1.238164 13 1 0 -0.829330 -1.085360 2.165174 14 1 0 -0.812800 -2.369901 0.945827 15 1 0 2.269165 -0.311707 -0.139524 16 8 0 2.101845 0.728518 0.917022 17 1 0 2.572263 1.533271 0.694759 18 7 0 -0.403081 0.967730 0.519515 19 8 0 -0.573904 1.885064 -0.553814 20 1 0 -0.352560 1.325873 -1.314483 21 1 0 -0.989659 1.342110 1.260388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396357 0.000000 3 H 2.512881 2.920413 0.000000 4 O 3.254176 2.537623 2.746638 0.000000 5 H 3.682317 3.089183 3.329038 0.958286 0.000000 6 H 1.968762 0.992705 2.643831 1.551160 2.129517 7 C 1.518871 2.353866 3.860311 4.672404 5.078687 8 H 2.151655 2.612078 4.657593 4.940902 5.214727 9 H 2.160552 3.308907 4.158359 5.406790 5.756830 10 H 2.148649 2.601868 4.169226 5.043228 5.600631 11 C 1.527109 2.441823 2.792849 3.317178 3.361057 12 H 2.171798 2.698543 2.406038 2.614102 2.533176 13 H 2.166888 3.371428 3.095632 4.242649 4.279852 14 H 2.151626 2.748394 3.815100 3.729902 3.590677 15 H 3.191142 2.840077 1.949542 0.998144 1.568309 16 O 3.311257 3.496171 1.012916 2.471404 2.948375 17 H 4.019575 4.093166 1.589049 2.991685 3.575471 18 N 1.502531 2.316172 1.546573 3.486307 4.104613 19 O 2.392812 2.604151 2.383229 3.953948 4.766912 20 H 2.300351 1.975845 2.626944 3.419378 4.270592 21 H 2.075692 3.180063 2.185735 4.436128 4.982540 6 7 8 9 10 6 H 0.000000 7 C 3.227659 0.000000 8 H 3.467382 1.091308 0.000000 9 H 4.082482 1.092597 1.774822 0.000000 10 H 3.559242 1.091265 1.774637 1.778044 0.000000 11 C 2.524302 2.531040 2.818057 2.749124 3.469216 12 H 2.359906 3.477991 3.790932 3.767740 4.299529 13 H 3.532264 2.806352 3.227246 2.579604 3.772416 14 H 2.879676 2.746598 2.591352 3.033701 3.763157 15 H 1.982621 4.693283 5.150652 5.280565 5.071006 16 O 2.945144 4.751655 5.454492 5.081622 5.105159 17 H 3.561132 5.394498 6.163924 5.735536 5.594463 18 N 2.612098 2.484621 3.430281 2.773748 2.694012 19 O 3.025221 2.962803 3.903218 3.439285 2.610564 20 H 2.395700 2.967875 3.712052 3.709374 2.599452 21 H 3.568629 2.579997 3.620628 2.457662 2.805909 11 12 13 14 15 11 C 0.000000 12 H 1.089583 0.000000 13 H 1.092907 1.771445 0.000000 14 H 1.091464 1.774951 1.771193 0.000000 15 H 3.197380 2.391941 3.938381 3.861692 0.000000 16 O 3.309115 2.600622 3.666037 4.253961 1.492096 17 H 4.214317 3.552992 4.537641 5.172663 2.047398 18 N 2.432382 2.690136 2.665532 3.389601 3.035159 19 O 3.693980 3.938239 4.035041 4.517823 3.616695 20 H 3.678208 3.867693 4.260209 4.356555 3.306908 21 H 2.769694 3.195505 2.595564 3.729511 3.913413 16 17 18 19 20 16 O 0.000000 17 H 0.958291 0.000000 18 N 2.547526 3.033681 0.000000 19 O 3.265056 3.403096 1.422223 0.000000 20 H 3.370541 3.554526 1.869323 0.969693 0.000000 21 H 3.170457 3.611616 1.016429 1.938809 2.652569 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1500730 1.3714335 1.1744823 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8735583891 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.8591685318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.776813032 A.U. after 8 cycles Convg = 0.7828D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002332211 0.002610471 0.000804023 2 8 -0.006686044 -0.000760812 -0.001857444 3 1 0.000920309 0.000190627 0.000997766 4 8 0.008762644 -0.010688276 -0.007982331 5 1 0.000785544 -0.000597460 -0.000497813 6 1 -0.000561738 -0.000213678 -0.000205777 7 6 -0.002055090 -0.000708001 -0.000204298 8 1 -0.000008766 -0.000089365 -0.000092236 9 1 -0.000304341 -0.000137681 -0.000062411 10 1 -0.000190346 -0.000050927 -0.000008325 11 6 -0.001460234 0.001145821 -0.000624494 12 1 -0.000106134 0.000104028 -0.000127390 13 1 -0.000071395 -0.000087824 0.000029749 14 1 -0.000128759 0.000137258 -0.000210848 15 1 0.000959312 -0.000715918 -0.000818191 16 8 0.011819497 0.008904293 0.010145852 17 1 0.000024226 0.001084276 0.001009087 18 7 -0.005119775 -0.000895444 0.000972700 19 8 -0.003669308 0.000722336 -0.000900732 20 1 0.000446965 0.000272783 0.000001015 21 1 -0.001024354 -0.000226507 -0.000367902 ------------------------------------------------------------------- Cartesian Forces: Max 0.011819497 RMS 0.003331597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.47752 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911553 -0.386737 0.115589 2 8 0 -0.367733 -0.642781 -1.145212 3 1 0 1.114604 0.922838 0.832190 4 8 0 2.135620 -0.981189 -0.871091 5 1 0 2.421265 -1.827316 -0.523500 6 1 0 0.596964 -0.858475 -1.058140 7 6 0 -2.423104 -0.370868 -0.031839 8 1 0 -2.771750 -1.337190 -0.400085 9 1 0 -2.901011 -0.168843 0.929710 10 1 0 -2.715393 0.403014 -0.743566 11 6 0 -0.441760 -1.371380 1.184218 12 1 0 0.646109 -1.402307 1.237703 13 1 0 -0.829567 -1.085640 2.165252 14 1 0 -0.813221 -2.369453 0.945135 15 1 0 2.272335 -0.314076 -0.142241 16 8 0 2.104340 0.730385 0.919152 17 1 0 2.572404 1.536864 0.698107 18 7 0 -0.404303 0.967555 0.519742 19 8 0 -0.574681 1.885207 -0.553990 20 1 0 -0.351081 1.326757 -1.314463 21 1 0 -0.992961 1.341428 1.259230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396752 0.000000 3 H 2.516707 2.925509 0.000000 4 O 3.257633 2.540952 2.751174 0.000000 5 H 3.686648 3.093243 3.332957 0.958302 0.000000 6 H 1.968705 0.992343 2.648467 1.554834 2.133674 7 C 1.518807 2.353314 3.864660 4.675340 5.082409 8 H 2.151654 2.610884 4.661542 4.942759 5.217552 9 H 2.160605 3.308688 4.162504 5.410216 5.760987 10 H 2.148416 2.601253 4.173979 5.046247 5.604288 11 C 1.527152 2.441839 2.794571 3.319553 3.364683 12 H 2.171827 2.698710 2.406289 2.615912 2.536464 13 H 2.167096 3.371733 3.096908 4.245306 4.283384 14 H 2.151505 2.747617 3.816863 3.731168 3.593424 15 H 3.195136 2.843229 1.954434 0.997473 1.567620 16 O 3.315009 3.501189 1.012017 2.476981 2.953561 17 H 4.022130 4.097936 1.587510 2.998959 3.582300 18 N 1.501582 2.316590 1.551355 3.490448 4.108952 19 O 2.392394 2.604438 2.387747 3.957589 4.770686 20 H 2.301138 1.976867 2.630495 3.421531 4.273136 21 H 2.073908 3.179518 2.190756 4.440815 4.987584 6 7 8 9 10 6 H 0.000000 7 C 3.226742 0.000000 8 H 3.465608 1.091302 0.000000 9 H 4.082030 1.092605 1.774852 0.000000 10 H 3.558373 1.091275 1.774673 1.778012 0.000000 11 C 2.523923 2.530917 2.817807 2.749324 3.469039 12 H 2.359886 3.477883 3.790561 3.768070 4.299338 13 H 3.532259 2.806682 3.227430 2.580302 3.772751 14 H 2.878330 2.746005 2.590563 3.033445 3.762517 15 H 1.985474 4.697079 5.153255 5.285231 5.074765 16 O 2.950651 4.755511 5.458160 5.085495 5.108975 17 H 3.567130 5.396977 6.166539 5.737713 5.596860 18 N 2.612783 2.484185 3.429685 2.773630 2.693658 19 O 3.025676 2.962968 3.903158 3.439810 2.610648 20 H 2.395773 2.969904 3.713804 3.711505 2.601768 21 H 3.568983 2.577619 3.618343 2.455637 2.803317 11 12 13 14 15 11 C 0.000000 12 H 1.089622 0.000000 13 H 1.092918 1.771510 0.000000 14 H 1.091464 1.774996 1.771194 0.000000 15 H 3.200577 2.394390 3.942287 3.863627 0.000000 16 O 3.312144 2.603131 3.668586 4.256975 1.498558 17 H 4.216559 3.555349 4.539103 5.175209 2.054801 18 N 2.431779 2.689811 2.665363 3.388775 3.040590 19 O 3.693831 3.938051 4.035489 4.517345 3.621033 20 H 3.678528 3.867264 4.261105 4.356755 3.308889 21 H 2.769255 3.196106 2.595810 3.728484 3.920072 16 17 18 19 20 16 O 0.000000 17 H 0.958307 0.000000 18 N 2.551287 3.035904 0.000000 19 O 3.268167 3.404885 1.422678 0.000000 20 H 3.372504 3.555467 1.869804 0.969630 0.000000 21 H 3.175263 3.614538 1.016436 1.938664 2.652569 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1477114 1.3693620 1.1728849 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.6581879707 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.6438059050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.777144157 A.U. after 8 cycles Convg = 0.7423D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002418558 0.002188521 0.000620755 2 8 -0.006395517 -0.000695111 -0.001692390 3 1 0.000881497 0.000161008 0.000912637 4 8 0.008558969 -0.010317098 -0.007702410 5 1 0.000760416 -0.000572346 -0.000468705 6 1 -0.000540817 -0.000220536 -0.000191185 7 6 -0.002130216 -0.000672161 -0.000198101 8 1 -0.000012370 -0.000085832 -0.000088159 9 1 -0.000301105 -0.000142279 -0.000057772 10 1 -0.000201728 -0.000056958 -0.000009773 11 6 -0.001449935 0.001132300 -0.000653124 12 1 -0.000106364 0.000113912 -0.000144367 13 1 -0.000067837 -0.000073356 0.000015937 14 1 -0.000120186 0.000127505 -0.000194733 15 1 0.000917593 -0.000677728 -0.000780759 16 8 0.011594441 0.008621759 0.009833952 17 1 0.000053589 0.001027315 0.000970654 18 7 -0.004903975 -0.000555431 0.000887093 19 8 -0.003615844 0.000624250 -0.000753042 20 1 0.000423565 0.000252356 0.000015456 21 1 -0.000925619 -0.000180091 -0.000321961 ------------------------------------------------------------------- Cartesian Forces: Max 0.011594441 RMS 0.003227786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.52376 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912276 -0.386144 0.115749 2 8 0 -0.369114 -0.642929 -1.145569 3 1 0 1.117656 0.923364 0.835257 4 8 0 2.137489 -0.983427 -0.872761 5 1 0 2.423890 -1.829283 -0.525093 6 1 0 0.595102 -0.859257 -1.058783 7 6 0 -2.423741 -0.371062 -0.031897 8 1 0 -2.771809 -1.337490 -0.400389 9 1 0 -2.902059 -0.169346 0.929517 10 1 0 -2.716119 0.402810 -0.743604 11 6 0 -0.442186 -1.371050 1.184020 12 1 0 0.645738 -1.401893 1.237172 13 1 0 -0.829801 -1.085870 2.165294 14 1 0 -0.813627 -2.369023 0.944482 15 1 0 2.275483 -0.316408 -0.144935 16 8 0 2.106874 0.732258 0.921291 17 1 0 2.572650 1.540399 0.701436 18 7 0 -0.405512 0.967449 0.519956 19 8 0 -0.575476 1.885337 -0.554142 20 1 0 -0.349632 1.327604 -1.314399 21 1 0 -0.996054 1.340870 1.258178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397100 0.000000 3 H 2.520541 2.930432 0.000000 4 O 3.261130 2.544293 2.755583 0.000000 5 H 3.690980 3.097306 3.336745 0.958317 0.000000 6 H 1.968642 0.991990 2.652959 1.558519 2.137812 7 C 1.518735 2.352801 3.868978 4.678340 5.086176 8 H 2.151586 2.609723 4.665428 4.944665 5.220412 9 H 2.160662 3.308485 4.166654 5.413685 5.765156 10 H 2.148205 2.600687 4.178708 5.049341 5.608001 11 C 1.527163 2.441821 2.796261 3.321946 3.368299 12 H 2.171806 2.698779 2.406462 2.617681 2.539698 13 H 2.167268 3.371979 3.098162 4.247951 4.286882 14 H 2.151358 2.746873 3.818586 3.732471 3.596177 15 H 3.199160 2.846362 1.959177 0.996839 1.566952 16 O 3.318883 3.506218 1.011176 2.482566 2.958719 17 H 4.024836 4.102721 1.586080 3.006187 3.589047 18 N 1.500802 2.317027 1.556084 3.494629 4.113314 19 O 2.392031 2.604706 2.392178 3.961250 4.774457 20 H 2.301918 1.977848 2.633888 3.423694 4.275671 21 H 2.072376 3.179074 2.195664 4.445487 4.992589 6 7 8 9 10 6 H 0.000000 7 C 3.225872 0.000000 8 H 3.463854 1.091293 0.000000 9 H 4.081600 1.092609 1.774873 0.000000 10 H 3.557574 1.091279 1.774695 1.777996 0.000000 11 C 2.523503 2.530809 2.817557 2.749517 3.468874 12 H 2.359751 3.477765 3.790169 3.768380 4.299128 13 H 3.532191 2.806998 3.227605 2.580971 3.773068 14 H 2.876975 2.745475 2.589830 3.033209 3.761937 15 H 1.988337 4.700901 5.155873 5.289898 5.078559 16 O 2.956191 4.759449 5.461890 5.089437 5.112892 17 H 3.573152 5.399573 6.169239 5.740008 5.599404 18 N 2.613523 2.483829 3.429161 2.773589 2.693381 19 O 3.026171 2.963134 3.903092 3.440343 2.610772 20 H 2.395876 2.971903 3.715519 3.713611 2.604095 21 H 3.569404 2.575519 3.616319 2.453901 2.801019 11 12 13 14 15 11 C 0.000000 12 H 1.089658 0.000000 13 H 1.092919 1.771581 0.000000 14 H 1.091466 1.775037 1.771193 0.000000 15 H 3.203765 2.396782 3.946140 3.865573 0.000000 16 O 3.315212 2.605628 3.671130 4.260024 1.504980 17 H 4.218845 3.557679 4.540577 5.177791 2.062130 18 N 2.431235 2.689481 2.665198 3.388042 3.045997 19 O 3.693647 3.937771 4.035849 4.516876 3.625340 20 H 3.678777 3.866707 4.261887 4.356936 3.310838 21 H 2.768895 3.196665 2.596067 3.727599 3.926608 16 17 18 19 20 16 O 0.000000 17 H 0.958319 0.000000 18 N 2.555087 3.038199 0.000000 19 O 3.271314 3.406781 1.423057 0.000000 20 H 3.374488 3.556488 1.870211 0.969568 0.000000 21 H 3.179947 3.617378 1.016443 1.938513 2.652582 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1453566 1.3672733 1.1712600 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.4416516620 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.4272775329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.777463642 A.U. after 8 cycles Convg = 0.6998D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002486150 0.001852424 0.000477138 2 8 -0.006113862 -0.000639003 -0.001547771 3 1 0.000847912 0.000142822 0.000837558 4 8 0.008355739 -0.009950205 -0.007423406 5 1 0.000736325 -0.000548389 -0.000440609 6 1 -0.000520612 -0.000224776 -0.000176440 7 6 -0.002198085 -0.000651238 -0.000196549 8 1 -0.000022065 -0.000084212 -0.000085328 9 1 -0.000296706 -0.000144456 -0.000052578 10 1 -0.000211870 -0.000058896 -0.000011552 11 6 -0.001438762 0.001107350 -0.000685460 12 1 -0.000105920 0.000122121 -0.000157722 13 1 -0.000065165 -0.000058081 0.000007910 14 1 -0.000111209 0.000117267 -0.000177192 15 1 0.000878665 -0.000641806 -0.000744397 16 8 0.011357899 0.008330039 0.009521204 17 1 0.000079093 0.000976942 0.000931156 18 7 -0.004678331 -0.000292746 0.000812714 19 8 -0.003570541 0.000550529 -0.000632319 20 1 0.000401115 0.000235331 0.000025716 21 1 -0.000837469 -0.000141017 -0.000282072 ------------------------------------------------------------------- Cartesian Forces: Max 0.011357899 RMS 0.003126564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.57001 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913043 -0.385622 0.115877 2 8 0 -0.370482 -0.643069 -1.145909 3 1 0 1.120701 0.923857 0.838178 4 8 0 2.139379 -0.985661 -0.874427 5 1 0 2.426524 -1.831235 -0.526642 6 1 0 0.593248 -0.860078 -1.059397 7 6 0 -2.424422 -0.371259 -0.031957 8 1 0 -2.771912 -1.337793 -0.400695 9 1 0 -2.903128 -0.169872 0.929335 10 1 0 -2.716904 0.402595 -0.743647 11 6 0 -0.442623 -1.370716 1.183807 12 1 0 0.645356 -1.401436 1.236579 13 1 0 -0.830033 -1.086054 2.165310 14 1 0 -0.814015 -2.368616 0.943871 15 1 0 2.278605 -0.318700 -0.147598 16 8 0 2.109444 0.734130 0.923435 17 1 0 2.572990 1.543880 0.704742 18 7 0 -0.406704 0.967400 0.520159 19 8 0 -0.576289 1.885456 -0.554274 20 1 0 -0.348211 1.328426 -1.314301 21 1 0 -0.998954 1.340422 1.257223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397410 0.000000 3 H 2.524394 2.935214 0.000000 4 O 3.264664 2.547641 2.759888 0.000000 5 H 3.695313 3.101367 3.340425 0.958333 0.000000 6 H 1.968575 0.991642 2.657334 1.562212 2.141933 7 C 1.518660 2.352326 3.873287 4.681402 5.089982 8 H 2.151481 2.608610 4.669293 4.946635 5.223321 9 H 2.160718 3.308300 4.170821 5.417190 5.769332 10 H 2.148018 2.600177 4.183431 5.052509 5.611768 11 C 1.527148 2.441771 2.797947 3.324354 3.371901 12 H 2.171741 2.698758 2.406587 2.619412 2.542879 13 H 2.167411 3.372179 3.099416 4.250587 4.290345 14 H 2.151197 2.746163 3.820298 3.733807 3.598928 15 H 3.203203 2.849474 1.963783 0.996244 1.566307 16 O 3.322863 3.511253 1.010385 2.488149 2.963842 17 H 4.027674 4.107516 1.584733 3.013366 3.595714 18 N 1.500163 2.317478 1.560769 3.498837 4.117686 19 O 2.391715 2.604962 2.396533 3.964930 4.778226 20 H 2.302694 1.978799 2.637147 3.425872 4.278203 21 H 2.071057 3.178719 2.200468 4.450138 4.997548 6 7 8 9 10 6 H 0.000000 7 C 3.225044 0.000000 8 H 3.462138 1.091286 0.000000 9 H 4.081187 1.092611 1.774890 0.000000 10 H 3.556845 1.091282 1.774709 1.777995 0.000000 11 C 2.523042 2.530716 2.817324 2.749703 3.468726 12 H 2.359510 3.477641 3.789780 3.768672 4.298908 13 H 3.532071 2.807310 3.227793 2.581617 3.773379 14 H 2.875614 2.745011 2.589172 3.032999 3.761424 15 H 1.991205 4.704742 5.158520 5.294553 5.082386 16 O 2.961752 4.763465 5.465695 5.093440 5.116905 17 H 3.579187 5.402278 6.172034 5.742409 5.602084 18 N 2.614303 2.483551 3.428716 2.773616 2.693182 19 O 3.026702 2.963305 3.903035 3.440880 2.610934 20 H 2.396012 2.973884 3.717220 3.715696 2.606437 21 H 3.569879 2.573673 3.614541 2.452423 2.798991 11 12 13 14 15 11 C 0.000000 12 H 1.089691 0.000000 13 H 1.092917 1.771660 0.000000 14 H 1.091469 1.775072 1.771196 0.000000 15 H 3.206939 2.399118 3.949937 3.867527 0.000000 16 O 3.318316 2.608113 3.673669 4.263105 1.511349 17 H 4.221172 3.559987 4.542067 5.180407 2.069384 18 N 2.430742 2.689140 2.665033 3.387394 3.051367 19 O 3.693434 3.937414 4.036137 4.516424 3.629615 20 H 3.678970 3.866045 4.262576 4.357113 3.312760 21 H 2.768603 3.197181 2.596332 3.726842 3.933014 16 17 18 19 20 16 O 0.000000 17 H 0.958330 0.000000 18 N 2.558916 3.040556 0.000000 19 O 3.274498 3.408776 1.423374 0.000000 20 H 3.376495 3.557580 1.870562 0.969506 0.000000 21 H 3.184516 3.620140 1.016449 1.938358 2.652611 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1430097 1.3651689 1.1696098 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.2238887664 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.2095227225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.777771955 A.U. after 8 cycles Convg = 0.6607D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002537242 0.001585101 0.000365218 2 8 -0.005843461 -0.000589342 -0.001419721 3 1 0.000817254 0.000130216 0.000770353 4 8 0.008156093 -0.009581878 -0.007138330 5 1 0.000713326 -0.000524998 -0.000413752 6 1 -0.000500468 -0.000226949 -0.000162844 7 6 -0.002261155 -0.000639682 -0.000199128 8 1 -0.000034512 -0.000082574 -0.000082804 9 1 -0.000291354 -0.000144881 -0.000047725 10 1 -0.000219717 -0.000059408 -0.000011810 11 6 -0.001428525 0.001075427 -0.000714996 12 1 -0.000104906 0.000129318 -0.000168064 13 1 -0.000062108 -0.000043695 0.000001220 14 1 -0.000102646 0.000106660 -0.000159133 15 1 0.000841090 -0.000606863 -0.000708425 16 8 0.011115083 0.008030247 0.009200464 17 1 0.000101112 0.000928677 0.000891765 18 7 -0.004447172 -0.000094170 0.000744958 19 8 -0.003531469 0.000496133 -0.000533528 20 1 0.000379476 0.000221185 0.000033472 21 1 -0.000758698 -0.000108525 -0.000247190 ------------------------------------------------------------------- Cartesian Forces: Max 0.011115083 RMS 0.003026625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.61625 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913851 -0.385156 0.115978 2 8 0 -0.371838 -0.643204 -1.146232 3 1 0 1.123745 0.924326 0.840965 4 8 0 2.141291 -0.987889 -0.876085 5 1 0 2.429169 -1.833170 -0.528149 6 1 0 0.591401 -0.860934 -1.059984 7 6 0 -2.425146 -0.371460 -0.032021 8 1 0 -2.772067 -1.338100 -0.401002 9 1 0 -2.904215 -0.170417 0.929164 10 1 0 -2.717744 0.402372 -0.743690 11 6 0 -0.443073 -1.370382 1.183576 12 1 0 0.644963 -1.400937 1.235930 13 1 0 -0.830260 -1.086193 2.165303 14 1 0 -0.814387 -2.368234 0.943305 15 1 0 2.281700 -0.320948 -0.150226 16 8 0 2.112050 0.735998 0.925579 17 1 0 2.573419 1.547308 0.708021 18 7 0 -0.407878 0.967396 0.520352 19 8 0 -0.577123 1.885570 -0.554390 20 1 0 -0.346819 1.329230 -1.314174 21 1 0 -1.001677 1.340067 1.256355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397691 0.000000 3 H 2.528269 2.939875 0.000000 4 O 3.268237 2.551001 2.764096 0.000000 5 H 3.699653 3.105429 3.344008 0.958349 0.000000 6 H 1.968511 0.991300 2.661607 1.565916 2.146039 7 C 1.518586 2.351890 3.877601 4.684526 5.093831 8 H 2.151357 2.607556 4.673158 4.948681 5.226291 9 H 2.160771 3.308131 4.175009 5.420730 5.773517 10 H 2.147850 2.599720 4.188151 5.055747 5.615587 11 C 1.527111 2.441694 2.799640 3.326777 3.375493 12 H 2.171637 2.698655 2.406674 2.621109 2.546014 13 H 2.167527 3.372337 3.100676 4.253213 4.293779 14 H 2.151038 2.745495 3.822012 3.735179 3.601684 15 H 3.207262 2.852567 1.968254 0.995689 1.565691 16 O 3.326938 3.516290 1.009641 2.493719 2.968924 17 H 4.030631 4.112315 1.583458 3.020489 3.602299 18 N 1.499641 2.317936 1.565412 3.503061 4.122057 19 O 2.391437 2.605209 2.400824 3.968630 4.781998 20 H 2.303470 1.979728 2.640290 3.428069 4.280738 21 H 2.069919 3.178440 2.205177 4.454765 5.002459 6 7 8 9 10 6 H 0.000000 7 C 3.224260 0.000000 8 H 3.460472 1.091281 0.000000 9 H 4.080791 1.092612 1.774906 0.000000 10 H 3.556182 1.091285 1.774719 1.778004 0.000000 11 C 2.522546 2.530639 2.817116 2.749884 3.468593 12 H 2.359172 3.477513 3.789405 3.768946 4.298677 13 H 3.531903 2.807621 3.228002 2.582242 3.773681 14 H 2.874258 2.744615 2.588600 3.032818 3.760981 15 H 1.994079 4.708601 5.161206 5.299193 5.086239 16 O 2.967326 4.767558 5.469580 5.097501 5.121004 17 H 3.585229 5.405090 6.174928 5.744907 5.604887 18 N 2.615112 2.483349 3.428352 2.773706 2.693054 19 O 3.027269 2.963485 3.902993 3.441420 2.611124 20 H 2.396182 2.975853 3.718919 3.717765 2.608793 21 H 3.570396 2.572061 3.612989 2.451176 2.797202 11 12 13 14 15 11 C 0.000000 12 H 1.089724 0.000000 13 H 1.092916 1.771746 0.000000 14 H 1.091473 1.775104 1.771203 0.000000 15 H 3.210098 2.401398 3.953678 3.869489 0.000000 16 O 3.321453 2.610585 3.676205 4.266216 1.517653 17 H 4.223541 3.562272 4.543571 5.183055 2.076552 18 N 2.430290 2.688778 2.664864 3.386822 3.056686 19 O 3.693199 3.936987 4.036358 4.515997 3.633859 20 H 3.679120 3.865291 4.263184 4.357301 3.314660 21 H 2.768369 3.197647 2.596596 3.726201 3.939289 16 17 18 19 20 16 O 0.000000 17 H 0.958341 0.000000 18 N 2.562770 3.042967 0.000000 19 O 3.277724 3.410868 1.423643 0.000000 20 H 3.378528 3.558739 1.870865 0.969445 0.000000 21 H 3.188982 3.622835 1.016455 1.938199 2.652654 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1406746 1.3630483 1.1679355 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.0049113199 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.9905535151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.778069445 A.U. after 8 cycles Convg = 0.6250D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002573849 0.001371312 0.000277651 2 8 -0.005584070 -0.000545103 -0.001305289 3 1 0.000789840 0.000121274 0.000710907 4 8 0.007961956 -0.009216676 -0.006851277 5 1 0.000690974 -0.000501667 -0.000388059 6 1 -0.000481123 -0.000226821 -0.000150144 7 6 -0.002316203 -0.000633405 -0.000204057 8 1 -0.000047713 -0.000080111 -0.000080239 9 1 -0.000285560 -0.000144048 -0.000043411 10 1 -0.000226028 -0.000058975 -0.000011278 11 6 -0.001417872 0.001039436 -0.000739463 12 1 -0.000104169 0.000134825 -0.000175317 13 1 -0.000058322 -0.000030737 -0.000004814 14 1 -0.000094867 0.000096315 -0.000141579 15 1 0.000804251 -0.000573300 -0.000673302 16 8 0.010864782 0.007726099 0.008874690 17 1 0.000120466 0.000882496 0.000852796 18 7 -0.004215172 0.000053535 0.000681699 19 8 -0.003497802 0.000456819 -0.000452499 20 1 0.000358406 0.000210271 0.000039163 21 1 -0.000687924 -0.000081538 -0.000216180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864782 RMS 0.002928040 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.66250 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914699 -0.384735 0.116057 2 8 0 -0.373180 -0.643333 -1.146540 3 1 0 1.126794 0.924783 0.843635 4 8 0 2.143226 -0.990109 -0.877733 5 1 0 2.431825 -1.835086 -0.529612 6 1 0 0.589563 -0.861817 -1.060545 7 6 0 -2.425914 -0.371667 -0.032088 8 1 0 -2.772280 -1.338409 -0.401311 9 1 0 -2.905318 -0.170976 0.929002 10 1 0 -2.718637 0.402144 -0.743733 11 6 0 -0.443536 -1.370047 1.183331 12 1 0 0.644559 -1.400403 1.235234 13 1 0 -0.830480 -1.086290 2.165275 14 1 0 -0.814743 -2.367877 0.942786 15 1 0 2.284764 -0.323150 -0.152816 16 8 0 2.114689 0.737859 0.927721 17 1 0 2.573935 1.550683 0.711269 18 7 0 -0.409029 0.967427 0.520535 19 8 0 -0.577979 1.885679 -0.554492 20 1 0 -0.345457 1.330025 -1.314024 21 1 0 -1.004235 1.339794 1.255566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397951 0.000000 3 H 2.532173 2.944436 0.000000 4 O 3.271849 2.554371 2.768221 0.000000 5 H 3.704001 3.109490 3.347504 0.958365 0.000000 6 H 1.968452 0.990962 2.665794 1.569633 2.150133 7 C 1.518515 2.351493 3.881933 4.687709 5.097720 8 H 2.151225 2.606564 4.677040 4.950807 5.229327 9 H 2.160819 3.307978 4.179223 5.424303 5.777708 10 H 2.147699 2.599316 4.192878 5.059054 5.619457 11 C 1.527058 2.441590 2.801353 3.329215 3.379073 12 H 2.171502 2.698480 2.406738 2.622779 2.549108 13 H 2.167617 3.372455 3.101946 4.255828 4.297179 14 H 2.150889 2.744870 3.823743 3.736591 3.604446 15 H 3.211331 2.855638 1.972599 0.995174 1.565104 16 O 3.331097 3.521326 1.008933 2.499270 2.973960 17 H 4.033694 4.117116 1.582241 3.027550 3.608796 18 N 1.499215 2.318398 1.570021 3.507293 4.126419 19 O 2.391192 2.605449 2.405065 3.972354 4.785774 20 H 2.304251 1.980646 2.643339 3.430293 4.283284 21 H 2.068936 3.178228 2.209798 4.459363 5.007317 6 7 8 9 10 6 H 0.000000 7 C 3.223518 0.000000 8 H 3.458861 1.091277 0.000000 9 H 4.080411 1.092612 1.774918 0.000000 10 H 3.555581 1.091287 1.774727 1.778021 0.000000 11 C 2.522017 2.530578 2.816937 2.750059 3.468475 12 H 2.358750 3.477385 3.789052 3.769204 4.298438 13 H 3.531688 2.807935 3.228237 2.582851 3.773976 14 H 2.872912 2.744286 2.588117 3.032667 3.760608 15 H 1.996958 4.712474 5.163932 5.303814 5.090113 16 O 2.972907 4.771724 5.473543 5.101612 5.125183 17 H 3.591269 5.408002 6.177920 5.747497 5.607806 18 N 2.615938 2.483221 3.428066 2.773854 2.692992 19 O 3.027867 2.963676 3.902969 3.441960 2.611341 20 H 2.396390 2.977820 3.720625 3.719820 2.611164 21 H 3.570945 2.570665 3.611647 2.450140 2.795631 11 12 13 14 15 11 C 0.000000 12 H 1.089756 0.000000 13 H 1.092913 1.771831 0.000000 14 H 1.091476 1.775133 1.771212 0.000000 15 H 3.213239 2.403628 3.957357 3.871459 0.000000 16 O 3.324623 2.613046 3.678733 4.269356 1.523886 17 H 4.225948 3.564538 4.545085 5.185735 2.083630 18 N 2.429871 2.688393 2.664685 3.386318 3.061946 19 O 3.692947 3.936503 4.036520 4.515599 3.638072 20 H 3.679238 3.864464 4.263725 4.357510 3.316543 21 H 2.768183 3.198064 2.596853 3.725663 3.945433 16 17 18 19 20 16 O 0.000000 17 H 0.958353 0.000000 18 N 2.566642 3.045429 0.000000 19 O 3.280992 3.413054 1.423873 0.000000 20 H 3.380592 3.559965 1.871130 0.969385 0.000000 21 H 3.193351 3.625470 1.016464 1.938039 2.652711 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1383529 1.3609122 1.1662385 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.7847850941 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.7704356870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00698 SCF Done: E(RwB97XD) = -477.778356392 A.U. after 8 cycles Convg = 0.5918D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002593993 0.001199730 0.000208311 2 8 -0.005336006 -0.000505206 -0.001202628 3 1 0.000763279 0.000114806 0.000657473 4 8 0.007770399 -0.008852534 -0.006561675 5 1 0.000669053 -0.000478582 -0.000363089 6 1 -0.000462103 -0.000224500 -0.000138307 7 6 -0.002364352 -0.000629386 -0.000209686 8 1 -0.000061136 -0.000077887 -0.000077780 9 1 -0.000279735 -0.000142299 -0.000039568 10 1 -0.000231628 -0.000057534 -0.000010291 11 6 -0.001406828 0.001000979 -0.000758373 12 1 -0.000103287 0.000139512 -0.000180808 13 1 -0.000054585 -0.000019180 -0.000009545 14 1 -0.000088311 0.000086892 -0.000125306 15 1 0.000767416 -0.000541430 -0.000639194 16 8 0.010610499 0.007420828 0.008545746 17 1 0.000138050 0.000837175 0.000814365 18 7 -0.003984110 0.000158884 0.000621287 19 8 -0.003467608 0.000428726 -0.000384051 20 1 0.000338200 0.000201200 0.000042787 21 1 -0.000623215 -0.000060194 -0.000189666 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610499 RMS 0.002830514 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.70874 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915582 -0.384352 0.116118 2 8 0 -0.374511 -0.643457 -1.146834 3 1 0 1.129852 0.925234 0.846199 4 8 0 2.145183 -0.992318 -0.879368 5 1 0 2.434491 -1.836980 -0.531029 6 1 0 0.587733 -0.862719 -1.061081 7 6 0 -2.426724 -0.371880 -0.032161 8 1 0 -2.772554 -1.338721 -0.401621 9 1 0 -2.906439 -0.171547 0.928850 10 1 0 -2.719584 0.401914 -0.743771 11 6 0 -0.444013 -1.369714 1.183070 12 1 0 0.644144 -1.399831 1.234494 13 1 0 -0.830694 -1.086347 2.165228 14 1 0 -0.815089 -2.367543 0.942309 15 1 0 2.287793 -0.325308 -0.155365 16 8 0 2.117360 0.739712 0.929859 17 1 0 2.574537 1.554000 0.714483 18 7 0 -0.410156 0.967484 0.520707 19 8 0 -0.578861 1.885786 -0.554582 20 1 0 -0.344125 1.330816 -1.313858 21 1 0 -1.006638 1.339587 1.254849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398193 0.000000 3 H 2.536106 2.948911 0.000000 4 O 3.275500 2.557753 2.772270 0.000000 5 H 3.708359 3.113552 3.350920 0.958380 0.000000 6 H 1.968398 0.990627 2.669903 1.573362 2.154218 7 C 1.518451 2.351134 3.886291 4.690954 5.101648 8 H 2.151096 2.605637 4.680952 4.953017 5.232430 9 H 2.160863 3.307843 4.183468 5.427910 5.781907 10 H 2.147568 2.598967 4.197622 5.062434 5.623380 11 C 1.526991 2.441462 2.803091 3.331668 3.382641 12 H 2.171337 2.698237 2.406784 2.624423 2.552159 13 H 2.167684 3.372538 3.103230 4.258433 4.300545 14 H 2.150753 2.744286 3.825495 3.738043 3.607215 15 H 3.215401 2.858687 1.976819 0.994695 1.564543 16 O 3.335331 3.526362 1.008260 2.504796 2.978944 17 H 4.036854 4.121918 1.581079 3.034542 3.615199 18 N 1.498869 2.318856 1.574597 3.511523 4.130761 19 O 2.390972 2.605684 2.409262 3.976102 4.789555 20 H 2.305037 1.981558 2.646309 3.432549 4.285845 21 H 2.068082 3.178070 2.214333 4.463926 5.012116 6 7 8 9 10 6 H 0.000000 7 C 3.222817 0.000000 8 H 3.457310 1.091274 0.000000 9 H 4.080046 1.092612 1.774928 0.000000 10 H 3.555043 1.091290 1.774734 1.778042 0.000000 11 C 2.521459 2.530534 2.816791 2.750232 3.468372 12 H 2.358248 3.477259 3.788724 3.769448 4.298195 13 H 3.531432 2.808255 3.228502 2.583449 3.774268 14 H 2.871581 2.744017 2.587719 3.032544 3.760301 15 H 1.999834 4.716357 5.166697 5.308410 5.094007 16 O 2.978487 4.775963 5.477588 5.105776 5.129442 17 H 3.597298 5.411018 6.181012 5.750180 5.610841 18 N 2.616769 2.483165 3.427855 2.774059 2.692997 19 O 3.028492 2.963880 3.902964 3.442501 2.611583 20 H 2.396634 2.979789 3.722347 3.721866 2.613554 21 H 3.571512 2.569467 3.610496 2.449295 2.794261 11 12 13 14 15 11 C 0.000000 12 H 1.089787 0.000000 13 H 1.092910 1.771915 0.000000 14 H 1.091480 1.775162 1.771225 0.000000 15 H 3.216358 2.405803 3.960971 3.873434 0.000000 16 O 3.327825 2.615494 3.681256 4.272522 1.530041 17 H 4.228395 3.566784 4.546613 5.188447 2.090612 18 N 2.429478 2.687977 2.664493 3.385872 3.067135 19 O 3.692682 3.935963 4.036627 4.515230 3.642254 20 H 3.679333 3.863574 4.264207 4.357747 3.318410 21 H 2.768033 3.198422 2.597095 3.725210 3.951437 16 17 18 19 20 16 O 0.000000 17 H 0.958365 0.000000 18 N 2.570529 3.047941 0.000000 19 O 3.284304 3.415337 1.424074 0.000000 20 H 3.382688 3.561259 1.871362 0.969326 0.000000 21 H 3.197629 3.628055 1.016472 1.937876 2.652782 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1360480 1.3587604 1.1645198 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.5636075274 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.5492666732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.778633057 A.U. after 8 cycles Convg = 0.5606D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002601340 0.001061495 0.000153179 2 8 -0.005099508 -0.000468272 -0.001110662 3 1 0.000738440 0.000110309 0.000609827 4 8 0.007582329 -0.008490515 -0.006270650 5 1 0.000648135 -0.000456522 -0.000338719 6 1 -0.000443959 -0.000220706 -0.000128122 7 6 -0.002404841 -0.000625290 -0.000215466 8 1 -0.000073988 -0.000075595 -0.000075382 9 1 -0.000273917 -0.000139907 -0.000036086 10 1 -0.000236140 -0.000056078 -0.000008881 11 6 -0.001395267 0.000961761 -0.000771212 12 1 -0.000102658 0.000142693 -0.000184089 13 1 -0.000050782 -0.000009232 -0.000013540 14 1 -0.000082517 0.000077806 -0.000110185 15 1 0.000732140 -0.000512791 -0.000608201 16 8 0.010351825 0.007116907 0.008216755 17 1 0.000154225 0.000793047 0.000776279 18 7 -0.003756573 0.000230521 0.000561622 19 8 -0.003440012 0.000409001 -0.000325958 20 1 0.000318699 0.000194368 0.000045239 21 1 -0.000564288 -0.000043002 -0.000165747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010351825 RMS 0.002734232 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.75499 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916499 -0.383999 0.116164 2 8 0 -0.375830 -0.643576 -1.147117 3 1 0 1.132922 0.925686 0.848668 4 8 0 2.147165 -0.994516 -0.880987 5 1 0 2.437171 -1.838853 -0.532400 6 1 0 0.585910 -0.863637 -1.061596 7 6 0 -2.427579 -0.372100 -0.032238 8 1 0 -2.772890 -1.339034 -0.401932 9 1 0 -2.907577 -0.172129 0.928705 10 1 0 -2.720584 0.401682 -0.743805 11 6 0 -0.444503 -1.369382 1.182797 12 1 0 0.643715 -1.399227 1.233716 13 1 0 -0.830900 -1.086367 2.165165 14 1 0 -0.815425 -2.367234 0.941876 15 1 0 2.290793 -0.327426 -0.157878 16 8 0 2.120062 0.741554 0.931989 17 1 0 2.575227 1.557258 0.717659 18 7 0 -0.411257 0.967561 0.520868 19 8 0 -0.579768 1.885893 -0.554660 20 1 0 -0.342823 1.331612 -1.313677 21 1 0 -1.008892 1.339436 1.254198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398422 0.000000 3 H 2.540071 2.953316 0.000000 4 O 3.279189 2.561150 2.776251 0.000000 5 H 3.712727 3.117618 3.354265 0.958396 0.000000 6 H 1.968351 0.990295 2.673950 1.577107 2.158301 7 C 1.518396 2.350814 3.890682 4.694258 5.105616 8 H 2.150977 2.604776 4.684903 4.955313 5.235607 9 H 2.160903 3.307725 4.187748 5.431549 5.786116 10 H 2.147455 2.598672 4.202387 5.065883 5.627355 11 C 1.526914 2.441313 2.804861 3.334137 3.386200 12 H 2.171147 2.697934 2.406824 2.626046 2.555175 13 H 2.167730 3.372590 3.104531 4.261026 4.303879 14 H 2.150636 2.743744 3.827279 3.739535 3.609994 15 H 3.219476 2.861717 1.980932 0.994245 1.564003 16 O 3.339632 3.531394 1.007618 2.510290 2.983872 17 H 4.040102 4.126718 1.579966 3.041456 3.621502 18 N 1.498589 2.319308 1.579144 3.515745 4.135079 19 O 2.390774 2.605918 2.413428 3.979875 4.793344 20 H 2.305834 1.982473 2.649214 3.434841 4.288428 21 H 2.067338 3.177959 2.218786 4.468450 5.016852 6 7 8 9 10 6 H 0.000000 7 C 3.222158 0.000000 8 H 3.455820 1.091272 0.000000 9 H 4.079698 1.092611 1.774938 0.000000 10 H 3.554564 1.091292 1.774740 1.778065 0.000000 11 C 2.520879 2.530508 2.816678 2.750402 3.468286 12 H 2.357680 3.477136 3.788424 3.769679 4.297950 13 H 3.531139 2.808583 3.228800 2.584038 3.774560 14 H 2.870269 2.743810 2.587408 3.032451 3.760059 15 H 2.002712 4.720255 5.169506 5.312987 5.097922 16 O 2.984065 4.780271 5.481712 5.109989 5.133776 17 H 3.603313 5.414133 6.184201 5.752953 5.613987 18 N 2.617598 2.483177 3.427717 2.774318 2.693067 19 O 3.029142 2.964096 3.902981 3.443040 2.611849 20 H 2.396916 2.981766 3.724091 3.723907 2.615965 21 H 3.572090 2.568452 3.609523 2.448628 2.793079 11 12 13 14 15 11 C 0.000000 12 H 1.089818 0.000000 13 H 1.092907 1.771996 0.000000 14 H 1.091483 1.775190 1.771241 0.000000 15 H 3.219460 2.407936 3.964528 3.875418 0.000000 16 O 3.331058 2.617934 3.683774 4.275716 1.536124 17 H 4.230879 3.569013 4.548157 5.191188 2.097499 18 N 2.429106 2.687528 2.664289 3.385477 3.072257 19 O 3.692407 3.935380 4.036688 4.514891 3.646414 20 H 3.679414 3.862635 4.264644 4.358019 3.320273 21 H 2.767910 3.198720 2.597318 3.724832 3.957311 16 17 18 19 20 16 O 0.000000 17 H 0.958377 0.000000 18 N 2.574428 3.050501 0.000000 19 O 3.287662 3.417717 1.424251 0.000000 20 H 3.384818 3.562620 1.871569 0.969266 0.000000 21 H 3.201818 3.630597 1.016480 1.937713 2.652866 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1337614 1.3565931 1.1627806 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.3414319013 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.3270997627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.778899704 A.U. after 8 cycles Convg = 0.5316D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002597364 0.000949254 0.000108842 2 8 -0.004874871 -0.000434310 -0.001027895 3 1 0.000715568 0.000106331 0.000566616 4 8 0.007397369 -0.008133103 -0.005980315 5 1 0.000627817 -0.000434690 -0.000315462 6 1 -0.000425720 -0.000215518 -0.000118194 7 6 -0.002435881 -0.000619972 -0.000220730 8 1 -0.000085622 -0.000073356 -0.000072992 9 1 -0.000268411 -0.000136972 -0.000032941 10 1 -0.000239268 -0.000054320 -0.000006917 11 6 -0.001383542 0.000922927 -0.000778506 12 1 -0.000101918 0.000144971 -0.000185975 13 1 -0.000047039 -0.000000791 -0.000016486 14 1 -0.000077955 0.000069986 -0.000096651 15 1 0.000698543 -0.000486041 -0.000578864 16 8 0.010090166 0.006815019 0.007889131 17 1 0.000169031 0.000750260 0.000738621 18 7 -0.003535061 0.000274489 0.000502184 19 8 -0.003414932 0.000396274 -0.000275242 20 1 0.000299788 0.000189195 0.000046348 21 1 -0.000510698 -0.000029634 -0.000144568 ------------------------------------------------------------------- Cartesian Forces: Max 0.010090166 RMS 0.002639407 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.80123 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917448 -0.383669 0.116197 2 8 0 -0.377139 -0.643691 -1.147389 3 1 0 1.136008 0.926139 0.851051 4 8 0 2.149171 -0.996699 -0.882588 5 1 0 2.439865 -1.840703 -0.533723 6 1 0 0.584095 -0.864564 -1.062089 7 6 0 -2.428475 -0.372326 -0.032319 8 1 0 -2.773286 -1.339348 -0.402245 9 1 0 -2.908735 -0.172719 0.928567 10 1 0 -2.721633 0.401450 -0.743832 11 6 0 -0.445007 -1.369051 1.182511 12 1 0 0.643274 -1.398593 1.232902 13 1 0 -0.831097 -1.086355 2.165088 14 1 0 -0.815756 -2.366944 0.941481 15 1 0 2.293765 -0.329507 -0.160356 16 8 0 2.122795 0.743383 0.934111 17 1 0 2.576004 1.560454 0.720792 18 7 0 -0.412332 0.967651 0.521016 19 8 0 -0.580702 1.886001 -0.554729 20 1 0 -0.341553 1.332419 -1.313488 21 1 0 -1.011008 1.339330 1.253609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398641 0.000000 3 H 2.544069 2.957659 0.000000 4 O 3.282915 2.564562 2.780164 0.000000 5 H 3.717109 3.121688 3.357537 0.958411 0.000000 6 H 1.968312 0.989966 2.677934 1.580868 2.162383 7 C 1.518350 2.350531 3.895111 4.697621 5.109625 8 H 2.150870 2.603977 4.688898 4.957693 5.238854 9 H 2.160942 3.307626 4.192070 5.435223 5.790336 10 H 2.147358 2.598428 4.207178 5.069399 5.631382 11 C 1.526828 2.441145 2.806665 3.336622 3.389750 12 H 2.170934 2.697574 2.406860 2.627650 2.558157 13 H 2.167759 3.372615 3.105854 4.263610 4.307182 14 H 2.150539 2.743240 3.829094 3.741069 3.612787 15 H 3.223554 2.864729 1.984941 0.993817 1.563478 16 O 3.343995 3.536423 1.006999 2.515746 2.988741 17 H 4.043433 4.131514 1.578895 3.048285 3.627700 18 N 1.498361 2.319749 1.583668 3.519954 4.139367 19 O 2.390594 2.606152 2.417571 3.983675 4.797144 20 H 2.306645 1.983397 2.652071 3.437175 4.291040 21 H 2.066684 3.177885 2.223164 4.472931 5.021523 6 7 8 9 10 6 H 0.000000 7 C 3.221537 0.000000 8 H 3.454391 1.091271 0.000000 9 H 4.079366 1.092610 1.774946 0.000000 10 H 3.554141 1.091293 1.774747 1.778088 0.000000 11 C 2.520276 2.530497 2.816597 2.750573 3.468212 12 H 2.357048 3.477017 3.788153 3.769901 4.297701 13 H 3.530812 2.808923 3.229133 2.584626 3.774851 14 H 2.868976 2.743656 2.587175 3.032384 3.759874 15 H 2.005587 4.724169 5.172358 5.317551 5.101858 16 O 2.989633 4.784647 5.485911 5.114252 5.138180 17 H 3.609304 5.417344 6.187484 5.755816 5.617238 18 N 2.618416 2.483254 3.427647 2.774630 2.693194 19 O 3.029814 2.964323 3.903018 3.443578 2.612132 20 H 2.397239 2.983754 3.725859 3.725947 2.618395 21 H 3.572669 2.567604 3.608711 2.448124 2.792065 11 12 13 14 15 11 C 0.000000 12 H 1.089848 0.000000 13 H 1.092904 1.772070 0.000000 14 H 1.091486 1.775219 1.771259 0.000000 15 H 3.222548 2.410028 3.968032 3.877411 0.000000 16 O 3.334320 2.620366 3.686289 4.278934 1.542135 17 H 4.233401 3.571226 4.549717 5.193957 2.104289 18 N 2.428749 2.687042 2.664072 3.385125 3.077311 19 O 3.692124 3.934755 4.036707 4.514581 3.650557 20 H 3.679491 3.861659 4.265045 4.358330 3.322139 21 H 2.767804 3.198953 2.597519 3.724515 3.963059 16 17 18 19 20 16 O 0.000000 17 H 0.958388 0.000000 18 N 2.578335 3.053109 0.000000 19 O 3.291067 3.420194 1.424409 0.000000 20 H 3.386986 3.564047 1.871756 0.969207 0.000000 21 H 3.205925 3.633104 1.016490 1.937550 2.652962 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1314965 1.3544105 1.1610220 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.1184274661 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.1041042051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.779156630 A.U. after 8 cycles Convg = 0.5050D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.90D-02 5.91D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.97D-03 2.18D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.06D-04 2.75D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.39D-06 1.78D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 7.83D-09 1.18D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.38D-11 7.92D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002565870 0.000856808 0.000069014 2 8 -0.004645563 -0.000401212 -0.000950970 3 1 0.000692785 0.000102468 0.000526580 4 8 0.007182543 -0.007759035 -0.005673727 5 1 0.000603182 -0.000412832 -0.000292487 6 1 -0.000405677 -0.000207682 -0.000106889 7 6 -0.002436381 -0.000608469 -0.000223724 8 1 -0.000098951 -0.000075311 -0.000072308 9 1 -0.000262221 -0.000132688 -0.000029195 10 1 -0.000244544 -0.000047646 -0.000008847 11 6 -0.001363900 0.000874893 -0.000775880 12 1 -0.000097165 0.000143619 -0.000186993 13 1 -0.000049848 0.000003420 -0.000007346 14 1 -0.000072199 0.000064823 -0.000089611 15 1 0.000661799 -0.000463366 -0.000552565 16 8 0.009803504 0.006496674 0.007542159 17 1 0.000183025 0.000712674 0.000700635 18 7 -0.003321371 0.000298198 0.000447055 19 8 -0.003387344 0.000386793 -0.000238959 20 1 0.000285439 0.000185218 0.000045792 21 1 -0.000461245 -0.000017349 -0.000121734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009803504 RMS 0.002538386 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.84748 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918421 -0.383357 0.116218 2 8 0 -0.378437 -0.643801 -1.147651 3 1 0 1.139115 0.926596 0.853360 4 8 0 2.151197 -0.998868 -0.884170 5 1 0 2.442553 -1.842533 -0.534998 6 1 0 0.582293 -0.865489 -1.062556 7 6 0 -2.429406 -0.372556 -0.032406 8 1 0 -2.773749 -1.339667 -0.402562 9 1 0 -2.909908 -0.173313 0.928437 10 1 0 -2.722741 0.401226 -0.743857 11 6 0 -0.445524 -1.368725 1.182219 12 1 0 0.642826 -1.397940 1.232059 13 1 0 -0.831308 -1.086342 2.165021 14 1 0 -0.816076 -2.366669 0.941091 15 1 0 2.296702 -0.331560 -0.162805 16 8 0 2.125560 0.745199 0.936221 17 1 0 2.576861 1.563599 0.723892 18 7 0 -0.413384 0.967751 0.521153 19 8 0 -0.581669 1.886111 -0.554791 20 1 0 -0.340286 1.333247 -1.313290 21 1 0 -1.012990 1.339266 1.253089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398849 0.000000 3 H 2.548098 2.961951 0.000000 4 O 3.286668 2.567984 2.784014 0.000000 5 H 3.721481 3.125746 3.360739 0.958426 0.000000 6 H 1.968274 0.989641 2.681856 1.584636 2.166449 7 C 1.518316 2.350280 3.899579 4.701031 5.113650 8 H 2.150792 2.603249 4.692951 4.960160 5.242158 9 H 2.160981 3.307543 4.196430 5.438922 5.794547 10 H 2.147293 2.598248 4.212012 5.072989 5.635453 11 C 1.526742 2.440965 2.808509 3.339120 3.393276 12 H 2.170707 2.697169 2.406903 2.629233 2.561088 13 H 2.167804 3.372645 3.107240 4.266211 4.310463 14 H 2.150446 2.742744 3.830935 3.742615 3.615553 15 H 3.227623 2.867714 1.988858 0.993398 1.562959 16 O 3.348412 3.541447 1.006402 2.521161 2.993548 17 H 4.046839 4.136312 1.577863 3.055044 3.633811 18 N 1.498174 2.320179 1.588177 3.524145 4.143613 19 O 2.390427 2.606385 2.421705 3.987500 4.800948 20 H 2.307479 1.984342 2.654875 3.439534 4.293659 21 H 2.066119 3.177856 2.227473 4.477369 5.026120 6 7 8 9 10 6 H 0.000000 7 C 3.220951 0.000000 8 H 3.453036 1.091280 0.000000 9 H 4.079047 1.092611 1.774958 0.000000 10 H 3.553785 1.091304 1.774765 1.778114 0.000000 11 C 2.519657 2.530505 2.816559 2.750746 3.468171 12 H 2.356358 3.476909 3.787923 3.770121 4.297473 13 H 3.530481 2.809288 3.229510 2.585216 3.775175 14 H 2.867678 2.743541 2.587009 3.032342 3.759742 15 H 2.008440 4.728084 5.175252 5.322090 5.105821 16 O 2.995179 4.789085 5.490195 5.118561 5.142665 17 H 3.615268 5.420645 6.190871 5.758762 5.620603 18 N 2.619213 2.483384 3.427645 2.774985 2.693386 19 O 3.030501 2.964557 3.903081 3.444110 2.612436 20 H 2.397595 2.985774 3.727686 3.728005 2.620880 21 H 3.573246 2.566917 3.608065 2.447773 2.791229 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.092918 1.772169 0.000000 14 H 1.091487 1.775244 1.771291 0.000000 15 H 3.225617 2.412078 3.971514 3.879387 0.000000 16 O 3.337613 2.622798 3.688843 4.282169 1.548082 17 H 4.235965 3.573436 4.551336 5.196750 2.111006 18 N 2.428407 2.686533 2.663881 3.384799 3.082300 19 O 3.691842 3.934109 4.036729 4.514283 3.654687 20 H 3.679578 3.860659 4.265462 4.358668 3.323989 21 H 2.767717 3.199136 2.597731 3.724255 3.968688 16 17 18 19 20 16 O 0.000000 17 H 0.958403 0.000000 18 N 2.582257 3.055766 0.000000 19 O 3.294524 3.422770 1.424557 0.000000 20 H 3.389174 3.565518 1.871927 0.969146 0.000000 21 H 3.209957 3.635576 1.016504 1.937397 2.653086 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292495 1.3522142 1.1592459 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.8944295283 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.8801152896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.779404160 A.U. after 8 cycles Convg = 0.4746D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002566169 0.000780616 0.000046013 2 8 -0.004454799 -0.000375116 -0.000884787 3 1 0.000674364 0.000100676 0.000491898 4 8 0.007033089 -0.007447343 -0.005422322 5 1 0.000588365 -0.000392583 -0.000270830 6 1 -0.000390551 -0.000202375 -0.000100663 7 6 -0.002481093 -0.000604315 -0.000230318 8 1 -0.000101563 -0.000063347 -0.000066212 9 1 -0.000256444 -0.000130715 -0.000028951 10 1 -0.000241559 -0.000054319 -0.000000727 11 6 -0.001360638 0.000850259 -0.000773288 12 1 -0.000102764 0.000147219 -0.000184595 13 1 -0.000036494 0.000010521 -0.000030681 14 1 -0.000071946 0.000054814 -0.000072993 15 1 0.000643978 -0.000441628 -0.000528652 16 8 0.009566638 0.006241515 0.007260928 17 1 0.000194005 0.000666727 0.000666113 18 7 -0.003116678 0.000305711 0.000382526 19 8 -0.003369671 0.000385160 -0.000185730 20 1 0.000263912 0.000181728 0.000045171 21 1 -0.000413981 -0.000013207 -0.000111899 ------------------------------------------------------------------- Cartesian Forces: Max 0.009566638 RMS 0.002457782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.89372 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919429 -0.383063 0.116231 2 8 0 -0.379725 -0.643909 -1.147903 3 1 0 1.142241 0.927062 0.855584 4 8 0 2.153252 -1.001020 -0.885734 5 1 0 2.445278 -1.844329 -0.536219 6 1 0 0.580498 -0.866421 -1.063007 7 6 0 -2.430387 -0.372792 -0.032496 8 1 0 -2.774244 -1.339974 -0.402872 9 1 0 -2.911103 -0.173918 0.928310 10 1 0 -2.723879 0.400984 -0.743866 11 6 0 -0.446058 -1.368396 1.181911 12 1 0 0.642350 -1.397247 1.231193 13 1 0 -0.831476 -1.086256 2.164893 14 1 0 -0.816412 -2.366423 0.940789 15 1 0 2.299674 -0.333584 -0.165236 16 8 0 2.128346 0.747002 0.938324 17 1 0 2.577814 1.566656 0.726920 18 7 0 -0.414400 0.967852 0.521270 19 8 0 -0.582660 1.886226 -0.554838 20 1 0 -0.339102 1.334085 -1.313092 21 1 0 -1.014838 1.339220 1.252605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399056 0.000000 3 H 2.552166 2.966192 0.000000 4 O 3.290467 2.571427 2.787801 0.000000 5 H 3.725888 3.129825 3.363872 0.958441 0.000000 6 H 1.968253 0.989317 2.685727 1.588426 2.170532 7 C 1.518295 2.350075 3.904097 4.704512 5.117740 8 H 2.150694 2.602557 4.697022 4.962687 5.245528 9 H 2.161014 3.307481 4.200839 5.442660 5.798787 10 H 2.147216 2.598096 4.216857 5.076628 5.639568 11 C 1.526641 2.440762 2.810393 3.341637 3.396809 12 H 2.170452 2.696712 2.406946 2.630817 2.564016 13 H 2.167770 3.372590 3.108584 4.268745 4.313675 14 H 2.150401 2.742333 3.832835 3.744251 3.618391 15 H 3.231764 2.870734 1.992726 0.992989 1.562427 16 O 3.352882 3.546463 1.005819 2.526537 2.998286 17 H 4.050315 4.141086 1.576866 3.061677 3.639767 18 N 1.498026 2.320585 1.592658 3.528307 4.147818 19 O 2.390276 2.606624 2.425813 3.991353 4.804768 20 H 2.308320 1.985295 2.657668 3.441973 4.296349 21 H 2.065600 3.177830 2.231700 4.481741 5.030633 6 7 8 9 10 6 H 0.000000 7 C 3.220412 0.000000 8 H 3.451713 1.091264 0.000000 9 H 4.078748 1.092605 1.774954 0.000000 10 H 3.553460 1.091290 1.774753 1.778128 0.000000 11 C 2.519018 2.530528 2.816522 2.750916 3.468111 12 H 2.355622 3.476799 3.787686 3.770319 4.297208 13 H 3.530061 2.809638 3.229882 2.585797 3.775441 14 H 2.866454 2.743495 2.586915 3.032320 3.759659 15 H 2.011336 4.732086 5.178217 5.326682 5.109842 16 O 3.000716 4.793587 5.494512 5.122914 5.147192 17 H 3.621184 5.424044 6.194308 5.761803 5.624051 18 N 2.619983 2.483584 3.427676 2.775401 2.693623 19 O 3.031211 2.964810 3.903139 3.444644 2.612756 20 H 2.398006 2.987780 3.729478 3.730033 2.623329 21 H 3.573794 2.566368 3.607519 2.447566 2.790521 11 12 13 14 15 11 C 0.000000 12 H 1.089906 0.000000 13 H 1.092887 1.772194 0.000000 14 H 1.091494 1.775281 1.771294 0.000000 15 H 3.228728 2.414149 3.974935 3.881458 0.000000 16 O 3.340928 2.625216 3.691321 4.285442 1.553983 17 H 4.238555 3.575616 4.552907 5.199578 2.117597 18 N 2.428065 2.685964 2.663608 3.384523 3.087268 19 O 3.691547 3.933415 4.036643 4.514040 3.658852 20 H 3.679658 3.859639 4.265777 4.359078 3.325933 21 H 2.767614 3.199216 2.597850 3.724028 3.974233 16 17 18 19 20 16 O 0.000000 17 H 0.958408 0.000000 18 N 2.586168 3.058464 0.000000 19 O 3.298018 3.425438 1.424686 0.000000 20 H 3.391437 3.567091 1.872079 0.969087 0.000000 21 H 3.213892 3.638024 1.016509 1.937225 2.653195 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1270344 1.3500031 1.1574520 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.6704738257 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.6561688126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.779642652 A.U. after 8 cycles Convg = 0.4705D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002531700 0.000716629 0.000017651 2 8 -0.004264959 -0.000348970 -0.000824576 3 1 0.000654165 0.000099168 0.000458968 4 8 0.006855350 -0.007119025 -0.005152248 5 1 0.000568501 -0.000373644 -0.000251317 6 1 -0.000372371 -0.000194048 -0.000089866 7 6 -0.002476904 -0.000590696 -0.000225719 8 1 -0.000112967 -0.000069911 -0.000067164 9 1 -0.000252684 -0.000126389 -0.000024701 10 1 -0.000246922 -0.000045377 -0.000005409 11 6 -0.001345939 0.000809567 -0.000777541 12 1 -0.000097382 0.000145620 -0.000185238 13 1 -0.000041225 0.000018935 -0.000014760 14 1 -0.000068739 0.000052592 -0.000064692 15 1 0.000619060 -0.000425001 -0.000509934 16 8 0.009304865 0.005962039 0.006963390 17 1 0.000207504 0.000634187 0.000630198 18 7 -0.002921971 0.000295400 0.000321542 19 8 -0.003348926 0.000384201 -0.000150445 20 1 0.000247406 0.000180318 0.000043986 21 1 -0.000374161 -0.000005595 -0.000092127 ------------------------------------------------------------------- Cartesian Forces: Max 0.009304865 RMS 0.002370408 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.93997 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920456 -0.382781 0.116234 2 8 0 -0.381004 -0.644012 -1.148147 3 1 0 1.145392 0.927539 0.857745 4 8 0 2.155326 -1.003156 -0.887275 5 1 0 2.447995 -1.846107 -0.537396 6 1 0 0.578718 -0.867342 -1.063423 7 6 0 -2.431399 -0.373030 -0.032589 8 1 0 -2.774806 -1.340295 -0.403188 9 1 0 -2.912318 -0.174525 0.928192 10 1 0 -2.725080 0.400758 -0.743880 11 6 0 -0.446606 -1.368072 1.181599 12 1 0 0.641872 -1.396543 1.230296 13 1 0 -0.831664 -1.086169 2.164798 14 1 0 -0.816742 -2.366182 0.940486 15 1 0 2.302636 -0.335595 -0.167651 16 8 0 2.131160 0.748789 0.940415 17 1 0 2.578850 1.569663 0.729906 18 7 0 -0.415392 0.967953 0.521373 19 8 0 -0.583685 1.886344 -0.554879 20 1 0 -0.337927 1.334953 -1.312893 21 1 0 -1.016560 1.339201 1.252187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399254 0.000000 3 H 2.556267 2.970397 0.000000 4 O 3.294288 2.574880 2.791531 0.000000 5 H 3.730283 3.133892 3.366943 0.958456 0.000000 6 H 1.968226 0.989000 2.689536 1.592220 2.174599 7 C 1.518286 2.349898 3.908658 4.708035 5.121842 8 H 2.150639 2.601934 4.701167 4.965300 5.248952 9 H 2.161055 3.307439 4.205296 5.446426 5.803023 10 H 2.147184 2.598013 4.221759 5.080345 5.643735 11 C 1.526543 2.440550 2.812324 3.344166 3.400319 12 H 2.170189 2.696215 2.407008 2.632376 2.566889 13 H 2.167776 3.372566 3.110009 4.271317 4.316888 14 H 2.150355 2.741920 3.834764 3.745896 3.621204 15 H 3.235914 2.873746 1.996537 0.992570 1.561885 16 O 3.357393 3.551473 1.005249 2.531866 3.002964 17 H 4.053859 4.145863 1.575902 3.068231 3.645636 18 N 1.497902 2.320973 1.597130 3.532442 4.151976 19 O 2.390133 2.606866 2.429922 3.995232 4.808595 20 H 2.309189 1.986278 2.660430 3.444447 4.299057 21 H 2.065150 3.177840 2.235864 4.486067 5.035070 6 7 8 9 10 6 H 0.000000 7 C 3.219902 0.000000 8 H 3.450467 1.091271 0.000000 9 H 4.078463 1.092606 1.774965 0.000000 10 H 3.553206 1.091298 1.774770 1.778154 0.000000 11 C 2.518361 2.530566 2.816529 2.751091 3.468093 12 H 2.354823 3.476702 3.787496 3.770526 4.296980 13 H 3.529657 2.810023 3.230314 2.586389 3.775763 14 H 2.865219 2.743474 2.586874 3.032317 3.759628 15 H 2.014213 4.736110 5.181247 5.331281 5.113921 16 O 3.006214 4.798142 5.498913 5.127312 5.151800 17 H 3.627058 5.427528 6.197854 5.764931 5.627616 18 N 2.620714 2.483827 3.427778 2.775860 2.693926 19 O 3.031928 2.965064 3.903232 3.445171 2.613094 20 H 2.398453 2.989818 3.731340 3.732087 2.625833 21 H 3.574324 2.565961 3.607131 2.447496 2.789982 11 12 13 14 15 11 C 0.000000 12 H 1.089939 0.000000 13 H 1.092896 1.772269 0.000000 14 H 1.091494 1.775315 1.771326 0.000000 15 H 3.231844 2.416196 3.978381 3.883525 0.000000 16 O 3.344271 2.627634 3.693848 4.288726 1.559841 17 H 4.241190 3.577800 4.554554 5.202428 2.124126 18 N 2.427732 2.685372 2.663371 3.384257 3.092195 19 O 3.691255 3.932708 4.036579 4.513802 3.663033 20 H 3.679761 3.858612 4.266139 4.359516 3.327894 21 H 2.767518 3.199246 2.597973 3.723835 3.979692 16 17 18 19 20 16 O 0.000000 17 H 0.958423 0.000000 18 N 2.590088 3.061213 0.000000 19 O 3.301564 3.428205 1.424810 0.000000 20 H 3.393726 3.568712 1.872224 0.969028 0.000000 21 H 3.217753 3.640449 1.016522 1.937068 2.653337 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1248394 1.3477794 1.1556431 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.4455533366 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.4312576940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.779872488 A.U. after 8 cycles Convg = 0.4301D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002496740 0.000664073 -0.000002658 2 8 -0.004078580 -0.000326472 -0.000768623 3 1 0.000635450 0.000097616 0.000429001 4 8 0.006675728 -0.006811336 -0.004901638 5 1 0.000548925 -0.000355265 -0.000232714 6 1 -0.000355755 -0.000185120 -0.000081048 7 6 -0.002477165 -0.000576554 -0.000229119 8 1 -0.000117101 -0.000063782 -0.000063307 9 1 -0.000246745 -0.000122819 -0.000023530 10 1 -0.000246073 -0.000046328 -0.000001547 11 6 -0.001332491 0.000778835 -0.000761648 12 1 -0.000098700 0.000144116 -0.000182710 13 1 -0.000036199 0.000020991 -0.000022184 14 1 -0.000067727 0.000046794 -0.000056901 15 1 0.000600982 -0.000406073 -0.000488303 16 8 0.009049623 0.005705889 0.006679842 17 1 0.000215615 0.000594823 0.000597144 18 7 -0.002740493 0.000279104 0.000262047 19 8 -0.003329467 0.000384589 -0.000115566 20 1 0.000231214 0.000179720 0.000043328 21 1 -0.000334302 -0.000002801 -0.000079867 ------------------------------------------------------------------- Cartesian Forces: Max 0.009049623 RMS 0.002287521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.98621 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921506 -0.382509 0.116229 2 8 0 -0.382272 -0.644113 -1.148384 3 1 0 1.148565 0.928026 0.859838 4 8 0 2.157421 -1.005275 -0.888796 5 1 0 2.450717 -1.847862 -0.538526 6 1 0 0.576955 -0.868250 -1.063810 7 6 0 -2.432447 -0.373271 -0.032686 8 1 0 -2.775409 -1.340611 -0.403501 9 1 0 -2.913549 -0.175135 0.928078 10 1 0 -2.726322 0.400530 -0.743885 11 6 0 -0.447168 -1.367748 1.181278 12 1 0 0.641378 -1.395822 1.229380 13 1 0 -0.831843 -1.086055 2.164685 14 1 0 -0.817081 -2.365955 0.940216 15 1 0 2.305627 -0.337589 -0.170054 16 8 0 2.133997 0.750563 0.942496 17 1 0 2.579971 1.572598 0.732833 18 7 0 -0.416355 0.968050 0.521458 19 8 0 -0.584742 1.886468 -0.554909 20 1 0 -0.336793 1.335848 -1.312694 21 1 0 -1.018157 1.339194 1.251817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399448 0.000000 3 H 2.560400 2.974564 0.000000 4 O 3.298136 2.578345 2.795204 0.000000 5 H 3.734682 3.137955 3.369952 0.958470 0.000000 6 H 1.968203 0.988689 2.693282 1.596020 2.178658 7 C 1.518290 2.349756 3.913262 4.711607 5.125972 8 H 2.150590 2.601359 4.705350 4.967975 5.252421 9 H 2.161097 3.307416 4.209797 5.450220 5.807262 10 H 2.147163 2.597974 4.226693 5.084116 5.647935 11 C 1.526441 2.440325 2.814297 3.346711 3.403817 12 H 2.169911 2.695679 2.407087 2.633929 2.569736 13 H 2.167761 3.372514 3.111457 4.273871 4.320058 14 H 2.150330 2.741541 3.836735 3.747585 3.624031 15 H 3.240117 2.876784 2.000312 0.992149 1.561329 16 O 3.361944 3.556474 1.004690 2.537153 3.007582 17 H 4.057459 4.150621 1.574968 3.074680 3.651384 18 N 1.497797 2.321336 1.601586 3.536545 4.156083 19 O 2.389998 2.607114 2.434024 3.999139 4.812431 20 H 2.310078 1.987287 2.663175 3.446977 4.301809 21 H 2.064742 3.177864 2.239954 4.490329 5.039419 6 7 8 9 10 6 H 0.000000 7 C 3.219429 0.000000 8 H 3.449272 1.091272 0.000000 9 H 4.078191 1.092604 1.774971 0.000000 10 H 3.552998 1.091299 1.774780 1.778174 0.000000 11 C 2.517687 2.530619 2.816553 2.751268 3.468084 12 H 2.353976 3.476611 3.787318 3.770725 4.296749 13 H 3.529212 2.810416 3.230764 2.586982 3.776079 14 H 2.864014 2.743490 2.586881 3.032329 3.759633 15 H 2.017104 4.740199 5.184349 5.335924 5.118067 16 O 3.011678 4.802749 5.503362 5.131749 5.156463 17 H 3.632869 5.431092 6.201462 5.768141 5.631268 18 N 2.621400 2.484119 3.427915 2.776363 2.694275 19 O 3.032654 2.965325 3.903330 3.445693 2.613444 20 H 2.398943 2.991868 3.733218 3.734140 2.628348 21 H 3.574818 2.565678 3.606850 2.447551 2.789578 11 12 13 14 15 11 C 0.000000 12 H 1.089969 0.000000 13 H 1.092893 1.772323 0.000000 14 H 1.091496 1.775352 1.771352 0.000000 15 H 3.234997 2.418263 3.981824 3.885649 0.000000 16 O 3.347636 2.630054 3.696365 4.292033 1.565662 17 H 4.243855 3.579974 4.556216 5.205302 2.130559 18 N 2.427399 2.684743 2.663114 3.384011 3.097106 19 O 3.690961 3.931982 4.036477 4.513588 3.667257 20 H 3.679879 3.857587 4.266480 4.360003 3.329925 21 H 2.767407 3.199198 2.598052 3.723662 3.985079 16 17 18 19 20 16 O 0.000000 17 H 0.958432 0.000000 18 N 2.594007 3.064005 0.000000 19 O 3.305154 3.431064 1.424924 0.000000 20 H 3.396063 3.570398 1.872356 0.968968 0.000000 21 H 3.221528 3.642849 1.016533 1.936909 2.653486 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226706 1.3455446 1.1538205 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.2205325427 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.2062464452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.780094037 A.U. after 8 cycles Convg = 0.4150D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002455069 0.000619162 -0.000021163 2 8 -0.003899918 -0.000306789 -0.000717128 3 1 0.000617246 0.000096282 0.000400944 4 8 0.006496210 -0.006517826 -0.004663373 5 1 0.000529571 -0.000338988 -0.000215944 6 1 -0.000339099 -0.000175901 -0.000072296 7 6 -0.002465988 -0.000559694 -0.000228407 8 1 -0.000121674 -0.000061424 -0.000060900 9 1 -0.000241154 -0.000118850 -0.000021847 10 1 -0.000245620 -0.000044292 -0.000000567 11 6 -0.001318707 0.000746856 -0.000747666 12 1 -0.000097746 0.000141575 -0.000180614 13 1 -0.000034342 0.000023677 -0.000022519 14 1 -0.000066813 0.000043001 -0.000050342 15 1 0.000584172 -0.000388919 -0.000468572 16 8 0.008794922 0.005460301 0.006411936 17 1 0.000223949 0.000560898 0.000564401 18 7 -0.002565963 0.000254409 0.000202670 19 8 -0.003311429 0.000387383 -0.000082702 20 1 0.000216002 0.000179623 0.000041289 21 1 -0.000298550 -0.000000484 -0.000067201 ------------------------------------------------------------------- Cartesian Forces: Max 0.008794922 RMS 0.002207478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.03246 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922575 -0.382245 0.116216 2 8 0 -0.383528 -0.644211 -1.148612 3 1 0 1.151760 0.928524 0.861866 4 8 0 2.159533 -1.007379 -0.890297 5 1 0 2.453439 -1.849599 -0.539615 6 1 0 0.575209 -0.869143 -1.064168 7 6 0 -2.433527 -0.373513 -0.032787 8 1 0 -2.776056 -1.340927 -0.403814 9 1 0 -2.914797 -0.175746 0.927968 10 1 0 -2.727605 0.400303 -0.743886 11 6 0 -0.447744 -1.367427 1.180953 12 1 0 0.640869 -1.395089 1.228441 13 1 0 -0.832019 -1.085925 2.164569 14 1 0 -0.817430 -2.365739 0.939968 15 1 0 2.308644 -0.339569 -0.172443 16 8 0 2.136855 0.752323 0.944569 17 1 0 2.581171 1.575467 0.735699 18 7 0 -0.417290 0.968140 0.521523 19 8 0 -0.585831 1.886597 -0.554930 20 1 0 -0.335696 1.336778 -1.312499 21 1 0 -1.019633 1.339195 1.251496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399639 0.000000 3 H 2.564561 2.978696 0.000000 4 O 3.302007 2.581817 2.798821 0.000000 5 H 3.739079 3.142009 3.372905 0.958485 0.000000 6 H 1.968180 0.988384 2.696966 1.599820 2.182704 7 C 1.518307 2.349647 3.917906 4.715222 5.130121 8 H 2.150556 2.600831 4.709574 4.970710 5.255930 9 H 2.161141 3.307411 4.214341 5.454038 5.811501 10 H 2.147159 2.597982 4.231658 5.087939 5.652168 11 C 1.526339 2.440090 2.816313 3.349270 3.407302 12 H 2.169621 2.695105 2.407190 2.635472 2.572550 13 H 2.167744 3.372450 3.112944 4.276419 4.323198 14 H 2.150318 2.741184 3.838747 3.749309 3.626865 15 H 3.244368 2.879845 2.004054 0.991725 1.560760 16 O 3.366530 3.561467 1.004140 2.542400 3.012147 17 H 4.061112 4.155363 1.574061 3.081028 3.657023 18 N 1.497708 2.321674 1.606026 3.540611 4.160139 19 O 2.389870 2.607369 2.438122 4.003073 4.816281 20 H 2.310995 1.988332 2.665907 3.449564 4.304604 21 H 2.064374 3.177901 2.243972 4.494528 5.043681 6 7 8 9 10 6 H 0.000000 7 C 3.218989 0.000000 8 H 3.448133 1.091273 0.000000 9 H 4.077934 1.092603 1.774976 0.000000 10 H 3.552838 1.091300 1.774790 1.778193 0.000000 11 C 2.517000 2.530684 2.816598 2.751446 3.468089 12 H 2.353080 3.476525 3.787158 3.770921 4.296525 13 H 3.528743 2.810824 3.231237 2.587581 3.776405 14 H 2.862831 2.743536 2.586930 3.032353 3.759671 15 H 2.020005 4.744349 5.187525 5.340606 5.122281 16 O 3.017103 4.807403 5.507860 5.136222 5.161179 17 H 3.638616 5.434730 6.205137 5.771428 5.635005 18 N 2.622037 2.484453 3.428092 2.776907 2.694672 19 O 3.033388 2.965588 3.903438 3.446204 2.613803 20 H 2.399480 2.993937 3.735126 3.736199 2.630881 21 H 3.575274 2.565512 3.606678 2.447726 2.789308 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.092890 1.772375 0.000000 14 H 1.091498 1.775391 1.771379 0.000000 15 H 3.238186 2.420345 3.985277 3.887822 0.000000 16 O 3.351025 2.632477 3.698887 4.295361 1.571450 17 H 4.246552 3.582146 4.557910 5.208197 2.136903 18 N 2.427066 2.684080 2.662853 3.383779 3.102000 19 O 3.690668 3.931243 4.036356 4.513393 3.671525 20 H 3.680025 3.856573 4.266829 4.360539 3.332026 21 H 2.767279 3.199079 2.598097 3.723503 3.990398 16 17 18 19 20 16 O 0.000000 17 H 0.958441 0.000000 18 N 2.597922 3.066836 0.000000 19 O 3.308790 3.434011 1.425033 0.000000 20 H 3.398448 3.572142 1.872482 0.968907 0.000000 21 H 3.225219 3.645224 1.016543 1.936752 2.653649 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1205256 1.3433000 1.1519856 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.9953287490 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.9810523648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.780307660 A.U. after 8 cycles Convg = 0.3965D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002408813 0.000580700 -0.000037297 2 8 -0.003727820 -0.000290160 -0.000669757 3 1 0.000600233 0.000094879 0.000374523 4 8 0.006317675 -0.006237320 -0.004435981 5 1 0.000510179 -0.000323539 -0.000201051 6 1 -0.000322704 -0.000166588 -0.000063853 7 6 -0.002445623 -0.000540226 -0.000226687 8 1 -0.000124960 -0.000058989 -0.000058486 9 1 -0.000235764 -0.000114795 -0.000020173 10 1 -0.000244780 -0.000042291 0.000000198 11 6 -0.001304823 0.000716388 -0.000731899 12 1 -0.000097316 0.000138093 -0.000177884 13 1 -0.000032948 0.000025819 -0.000022007 14 1 -0.000066433 0.000039871 -0.000044768 15 1 0.000569573 -0.000372678 -0.000449356 16 8 0.008544287 0.005224387 0.006155270 17 1 0.000231671 0.000529990 0.000533177 18 7 -0.002402851 0.000224727 0.000143232 19 8 -0.003294616 0.000391113 -0.000050986 20 1 0.000201766 0.000179898 0.000039376 21 1 -0.000265935 0.000000721 -0.000055592 ------------------------------------------------------------------- Cartesian Forces: Max 0.008544287 RMS 0.002130242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.07870 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923662 -0.381988 0.116196 2 8 0 -0.384773 -0.644308 -1.148833 3 1 0 1.154979 0.929033 0.863829 4 8 0 2.161663 -1.009466 -0.891777 5 1 0 2.456156 -1.851320 -0.540669 6 1 0 0.573485 -0.870017 -1.064494 7 6 0 -2.434636 -0.373754 -0.032889 8 1 0 -2.776740 -1.341241 -0.404125 9 1 0 -2.916061 -0.176358 0.927863 10 1 0 -2.728929 0.400079 -0.743883 11 6 0 -0.448336 -1.367107 1.180624 12 1 0 0.640345 -1.394350 1.227484 13 1 0 -0.832194 -1.085781 2.164450 14 1 0 -0.817791 -2.365530 0.939738 15 1 0 2.311698 -0.341536 -0.174817 16 8 0 2.139733 0.754070 0.946631 17 1 0 2.582452 1.578274 0.738508 18 7 0 -0.418198 0.968222 0.521567 19 8 0 -0.586956 1.886732 -0.554941 20 1 0 -0.334632 1.337743 -1.312309 21 1 0 -1.020993 1.339200 1.251222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399826 0.000000 3 H 2.568751 2.982792 0.000000 4 O 3.305899 2.585296 2.802381 0.000000 5 H 3.743471 3.146048 3.375801 0.958499 0.000000 6 H 1.968159 0.988087 2.700583 1.603617 2.186732 7 C 1.518334 2.349568 3.922588 4.718875 5.134285 8 H 2.150535 2.600348 4.713838 4.973500 5.259470 9 H 2.161190 3.307425 4.218929 5.457878 5.815737 10 H 2.147174 2.598037 4.236658 5.091815 5.656430 11 C 1.526237 2.439846 2.818375 3.351842 3.410775 12 H 2.169321 2.694497 2.407323 2.637008 2.575336 13 H 2.167726 3.372378 3.114474 4.278963 4.326311 14 H 2.150318 2.740846 3.840798 3.751067 3.629703 15 H 3.248673 2.882938 2.007767 0.991298 1.560180 16 O 3.371148 3.566450 1.003598 2.547603 3.016660 17 H 4.064817 4.160091 1.573181 3.087279 3.662562 18 N 1.497627 2.321984 1.610455 3.544640 4.164141 19 O 2.389747 2.607633 2.442219 4.007034 4.820141 20 H 2.311938 1.989414 2.668625 3.452206 4.307441 21 H 2.064037 3.177947 2.247925 4.498664 5.047856 6 7 8 9 10 6 H 0.000000 7 C 3.218583 0.000000 8 H 3.447049 1.091275 0.000000 9 H 4.077693 1.092602 1.774980 0.000000 10 H 3.552728 1.091301 1.774800 1.778210 0.000000 11 C 2.516301 2.530761 2.816658 2.751624 3.468108 12 H 2.352140 3.476444 3.787009 3.771114 4.296309 13 H 3.528253 2.811246 3.231733 2.588185 3.776742 14 H 2.861670 2.743604 2.587010 3.032385 3.759737 15 H 2.022919 4.748565 5.190779 5.345339 5.126572 16 O 3.022485 4.812100 5.512402 5.140730 5.165948 17 H 3.644297 5.438442 6.208875 5.774793 5.638830 18 N 2.622623 2.484823 3.428301 2.777491 2.695112 19 O 3.034128 2.965849 3.903551 3.446705 2.614170 20 H 2.400062 2.996023 3.737064 3.738267 2.633435 21 H 3.575688 2.565452 3.606603 2.448011 2.789165 11 12 13 14 15 11 C 0.000000 12 H 1.090029 0.000000 13 H 1.092889 1.772425 0.000000 14 H 1.091500 1.775429 1.771408 0.000000 15 H 3.241420 2.422455 3.988750 3.890049 0.000000 16 O 3.354437 2.634911 3.701417 4.298709 1.577203 17 H 4.249284 3.584324 4.559639 5.211117 2.143162 18 N 2.426731 2.683389 2.662590 3.383555 3.106887 19 O 3.690375 3.930497 4.036219 4.513212 3.675849 20 H 3.680198 3.855576 4.267187 4.361123 3.334206 21 H 2.767131 3.198891 2.598107 3.723351 3.995659 16 17 18 19 20 16 O 0.000000 17 H 0.958451 0.000000 18 N 2.601836 3.069711 0.000000 19 O 3.312472 3.437049 1.425135 0.000000 20 H 3.400877 3.573946 1.872600 0.968845 0.000000 21 H 3.228830 3.647581 1.016555 1.936597 2.653825 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1184058 1.3410468 1.1501396 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.7700893069 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.7558228080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00697 SCF Done: E(RwB97XD) = -477.780513681 A.U. after 8 cycles Convg = 0.3795D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002359088 0.000546615 -0.000052244 2 8 -0.003561225 -0.000276717 -0.000626361 3 1 0.000582710 0.000093988 0.000349949 4 8 0.006139767 -0.005971751 -0.004222394 5 1 0.000490666 -0.000309160 -0.000187692 6 1 -0.000306458 -0.000157053 -0.000055554 7 6 -0.002419129 -0.000519126 -0.000224361 8 1 -0.000127051 -0.000056443 -0.000056027 9 1 -0.000230034 -0.000110614 -0.000018717 10 1 -0.000242884 -0.000040394 0.000000985 11 6 -0.001291104 0.000687305 -0.000713875 12 1 -0.000096554 0.000134040 -0.000174508 13 1 -0.000031504 0.000027254 -0.000021974 14 1 -0.000066668 0.000037081 -0.000039960 15 1 0.000554973 -0.000356216 -0.000429142 16 8 0.008300786 0.005002152 0.005911557 17 1 0.000237235 0.000499449 0.000503462 18 7 -0.002249012 0.000192308 0.000085712 19 8 -0.003278630 0.000395954 -0.000020606 20 1 0.000188247 0.000180591 0.000037173 21 1 -0.000235043 0.000000736 -0.000045422 ------------------------------------------------------------------- Cartesian Forces: Max 0.008300786 RMS 0.002056315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.12495 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924764 -0.381737 0.116168 2 8 0 -0.386005 -0.644405 -1.149048 3 1 0 1.158220 0.929556 0.865731 4 8 0 2.163808 -1.011537 -0.893237 5 1 0 2.458863 -1.853026 -0.541689 6 1 0 0.571785 -0.870869 -1.064787 7 6 0 -2.435772 -0.373994 -0.032995 8 1 0 -2.777459 -1.341552 -0.404433 9 1 0 -2.917338 -0.176968 0.927761 10 1 0 -2.730289 0.399858 -0.743876 11 6 0 -0.448943 -1.366789 1.180291 12 1 0 0.639806 -1.393609 1.226513 13 1 0 -0.832369 -1.085624 2.164329 14 1 0 -0.818167 -2.365328 0.939525 15 1 0 2.314778 -0.343490 -0.177171 16 8 0 2.142632 0.755804 0.948685 17 1 0 2.583809 1.581019 0.741255 18 7 0 -0.419078 0.968293 0.521591 19 8 0 -0.588116 1.886874 -0.554942 20 1 0 -0.333604 1.338749 -1.312124 21 1 0 -1.022235 1.339204 1.250995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400010 0.000000 3 H 2.572966 2.986857 0.000000 4 O 3.309807 2.588778 2.805889 0.000000 5 H 3.747852 3.150067 3.378648 0.958514 0.000000 6 H 1.968137 0.987800 2.704133 1.607406 2.190736 7 C 1.518372 2.349519 3.927305 4.722563 5.138458 8 H 2.150523 2.599907 4.718137 4.976340 5.263033 9 H 2.161242 3.307458 4.223555 5.461738 5.819965 10 H 2.147204 2.598137 4.241688 5.095736 5.660712 11 C 1.526135 2.439594 2.820482 3.354428 3.414231 12 H 2.169015 2.693860 2.407491 2.638541 2.578094 13 H 2.167707 3.372296 3.116047 4.281504 4.329393 14 H 2.150329 2.740525 3.842891 3.752858 3.632543 15 H 3.253020 2.886057 2.011446 0.990873 1.559594 16 O 3.375796 3.571424 1.003064 2.552767 3.021127 17 H 4.068566 4.164799 1.572324 3.093430 3.667999 18 N 1.497554 2.322266 1.614869 3.548628 4.168087 19 O 2.389628 2.607908 2.446315 4.011024 4.824014 20 H 2.312912 1.990538 2.671334 3.454906 4.310321 21 H 2.063727 3.178002 2.251805 4.502730 5.051939 6 7 8 9 10 6 H 0.000000 7 C 3.218210 0.000000 8 H 3.446019 1.091277 0.000000 9 H 4.077466 1.092601 1.774983 0.000000 10 H 3.552664 1.091302 1.774811 1.778226 0.000000 11 C 2.515591 2.530848 2.816732 2.751803 3.468140 12 H 2.351157 3.476370 3.786871 3.771305 4.296102 13 H 3.527742 2.811680 3.232246 2.588793 3.777090 14 H 2.860532 2.743693 2.587116 3.032422 3.759827 15 H 2.025837 4.752835 5.194098 5.350107 5.130928 16 O 3.027820 4.816836 5.516985 5.145269 5.170765 17 H 3.649902 5.442217 6.212666 5.778229 5.642729 18 N 2.623151 2.485227 3.428537 2.778111 2.695593 19 O 3.034874 2.966107 3.903667 3.447192 2.614540 20 H 2.400691 2.998128 3.739030 3.740343 2.636005 21 H 3.576055 2.565494 3.606620 2.448402 2.789144 11 12 13 14 15 11 C 0.000000 12 H 1.090059 0.000000 13 H 1.092886 1.772471 0.000000 14 H 1.091502 1.775468 1.771437 0.000000 15 H 3.244687 2.424584 3.992232 3.892324 0.000000 16 O 3.357871 2.637357 3.703954 4.302079 1.582919 17 H 4.252047 3.586507 4.561403 5.214059 2.149330 18 N 2.426393 2.682672 2.662324 3.383337 3.111754 19 O 3.690085 3.929751 4.036067 4.513046 3.680221 20 H 3.680403 3.854605 4.267561 4.361756 3.336462 21 H 2.766958 3.198632 2.598079 3.723200 4.000847 16 17 18 19 20 16 O 0.000000 17 H 0.958459 0.000000 18 N 2.605747 3.072624 0.000000 19 O 3.316202 3.440172 1.425233 0.000000 20 H 3.403354 3.575802 1.872712 0.968783 0.000000 21 H 3.232357 3.649913 1.016565 1.936443 2.654014 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1163092 1.3387864 1.1482838 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.5449099812 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.5306535291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.780712387 A.U. after 8 cycles Convg = 0.3639D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002305884 0.000516162 -0.000066028 2 8 -0.003401407 -0.000265774 -0.000585473 3 1 0.000566464 0.000092752 0.000326896 4 8 0.005964358 -0.005716690 -0.004018128 5 1 0.000471359 -0.000296575 -0.000175742 6 1 -0.000290654 -0.000147557 -0.000047981 7 6 -0.002385752 -0.000496246 -0.000221267 8 1 -0.000128230 -0.000053908 -0.000053620 9 1 -0.000223993 -0.000106299 -0.000017413 10 1 -0.000240354 -0.000038278 0.000001462 11 6 -0.001277660 0.000658760 -0.000694926 12 1 -0.000096064 0.000128808 -0.000171067 13 1 -0.000030722 0.000028453 -0.000021217 14 1 -0.000067038 0.000035007 -0.000035926 15 1 0.000540061 -0.000339989 -0.000408487 16 8 0.008063424 0.004788715 0.005677701 17 1 0.000242376 0.000471916 0.000474703 18 7 -0.002104892 0.000157321 0.000028355 19 8 -0.003263685 0.000401183 0.000008723 20 1 0.000175441 0.000181790 0.000034948 21 1 -0.000207146 0.000000449 -0.000035512 ------------------------------------------------------------------- Cartesian Forces: Max 0.008063424 RMS 0.001985047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.17119 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925879 -0.381491 0.116133 2 8 0 -0.387225 -0.644501 -1.149256 3 1 0 1.161484 0.930090 0.867572 4 8 0 2.165967 -1.013591 -0.894677 5 1 0 2.461555 -1.854723 -0.542681 6 1 0 0.570111 -0.871697 -1.065050 7 6 0 -2.436930 -0.374231 -0.033102 8 1 0 -2.778209 -1.341859 -0.404739 9 1 0 -2.918627 -0.177575 0.927664 10 1 0 -2.731681 0.399640 -0.743866 11 6 0 -0.449566 -1.366473 1.179955 12 1 0 0.639250 -1.392874 1.225526 13 1 0 -0.832546 -1.085456 2.164207 14 1 0 -0.818562 -2.365131 0.939326 15 1 0 2.317882 -0.345430 -0.179496 16 8 0 2.145551 0.757525 0.950729 17 1 0 2.585241 1.583704 0.743939 18 7 0 -0.419932 0.968351 0.521591 19 8 0 -0.589313 1.887024 -0.554932 20 1 0 -0.332611 1.339799 -1.311946 21 1 0 -1.023366 1.339203 1.250812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400190 0.000000 3 H 2.577206 2.990892 0.000000 4 O 3.313729 2.592263 2.809342 0.000000 5 H 3.752221 3.154064 3.381447 0.958528 0.000000 6 H 1.968116 0.987522 2.707616 1.611185 2.194714 7 C 1.518420 2.349498 3.932055 4.726284 5.142634 8 H 2.150521 2.599504 4.722469 4.979225 5.266611 9 H 2.161297 3.307508 4.228219 5.465614 5.824182 10 H 2.147250 2.598278 4.246745 5.099698 5.665010 11 C 1.526035 2.439335 2.822635 3.357028 3.417673 12 H 2.168704 2.693195 2.407700 2.640072 2.580825 13 H 2.167691 3.372208 3.117666 4.284042 4.332450 14 H 2.150346 2.740217 3.845024 3.754682 3.635385 15 H 3.257404 2.889201 2.015083 0.990455 1.559009 16 O 3.380472 3.576390 1.002537 2.557888 3.025553 17 H 4.072358 4.169488 1.571489 3.099482 3.673345 18 N 1.497483 2.322519 1.619273 3.552574 4.171977 19 O 2.389512 2.608195 2.450414 4.015041 4.827899 20 H 2.313918 1.991708 2.674038 3.457665 4.313248 21 H 2.063441 3.178063 2.255618 4.506729 5.055933 6 7 8 9 10 6 H 0.000000 7 C 3.217870 0.000000 8 H 3.445042 1.091279 0.000000 9 H 4.077254 1.092601 1.774986 0.000000 10 H 3.552645 1.091302 1.774822 1.778240 0.000000 11 C 2.514874 2.530943 2.816815 2.751980 3.468183 12 H 2.350136 3.476300 3.786740 3.771493 4.295904 13 H 3.527214 2.812127 3.232775 2.589405 3.777448 14 H 2.859419 2.743796 2.587241 3.032460 3.759936 15 H 2.028759 4.757152 5.197475 5.354904 5.135341 16 O 3.033106 4.821610 5.521605 5.149838 5.175628 17 H 3.655431 5.446054 6.216508 5.781731 5.646700 18 N 2.623622 2.485658 3.428795 2.778761 2.696108 19 O 3.035625 2.966357 3.903782 3.447660 2.614909 20 H 2.401370 3.000251 3.741025 3.742426 2.638589 21 H 3.576375 2.565630 3.606719 2.448888 2.789240 11 12 13 14 15 11 C 0.000000 12 H 1.090089 0.000000 13 H 1.092885 1.772516 0.000000 14 H 1.091503 1.775502 1.771468 0.000000 15 H 3.247984 2.426732 3.995720 3.894641 0.000000 16 O 3.361330 2.639824 3.706503 4.305470 1.588589 17 H 4.254844 3.588707 4.563205 5.217024 2.155405 18 N 2.426051 2.681935 2.662059 3.383121 3.116596 19 O 3.689797 3.929010 4.035903 4.512891 3.684641 20 H 3.680647 3.853670 4.267954 4.362440 3.338795 21 H 2.766758 3.198308 2.598013 3.723044 4.005959 16 17 18 19 20 16 O 0.000000 17 H 0.958468 0.000000 18 N 2.609657 3.075575 0.000000 19 O 3.319979 3.443379 1.425325 0.000000 20 H 3.405881 3.577710 1.872820 0.968720 0.000000 21 H 3.235804 3.652224 1.016576 1.936291 2.654217 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1142369 1.3365198 1.1464190 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.3199047046 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.3056584589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.780904022 A.U. after 8 cycles Convg = 0.3490D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002249026 0.000489128 -0.000078497 2 8 -0.003242731 -0.000259032 -0.000548105 3 1 0.000549961 0.000091106 0.000305200 4 8 0.005786528 -0.005470676 -0.003822742 5 1 0.000452033 -0.000284147 -0.000165058 6 1 -0.000275059 -0.000138086 -0.000040614 7 6 -0.002347166 -0.000472253 -0.000218244 8 1 -0.000128817 -0.000051397 -0.000051286 9 1 -0.000217901 -0.000101886 -0.000016131 10 1 -0.000237195 -0.000036388 0.000001953 11 6 -0.001263793 0.000631795 -0.000675250 12 1 -0.000095564 0.000123336 -0.000167056 13 1 -0.000029851 0.000029159 -0.000020730 14 1 -0.000068210 0.000033062 -0.000032404 15 1 0.000523941 -0.000324273 -0.000387558 16 8 0.007832658 0.004583692 0.005452573 17 1 0.000246381 0.000444996 0.000447149 18 7 -0.001968677 0.000122333 -0.000025779 19 8 -0.003249756 0.000407237 0.000036736 20 1 0.000163301 0.000182875 0.000032820 21 1 -0.000181058 -0.000000581 -0.000026978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007832658 RMS 0.001915888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.21744 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927007 -0.381249 0.116090 2 8 0 -0.388429 -0.644600 -1.149458 3 1 0 1.164770 0.930634 0.869355 4 8 0 2.168138 -1.015629 -0.896097 5 1 0 2.464232 -1.856409 -0.543647 6 1 0 0.568468 -0.872498 -1.065278 7 6 0 -2.438112 -0.374465 -0.033212 8 1 0 -2.778989 -1.342163 -0.405043 9 1 0 -2.919925 -0.178177 0.927570 10 1 0 -2.733105 0.399427 -0.743854 11 6 0 -0.450204 -1.366159 1.179617 12 1 0 0.638678 -1.392145 1.224528 13 1 0 -0.832725 -1.085277 2.164085 14 1 0 -0.818978 -2.364936 0.939140 15 1 0 2.320998 -0.347355 -0.181787 16 8 0 2.148491 0.759233 0.952765 17 1 0 2.586747 1.586328 0.746559 18 7 0 -0.420760 0.968397 0.521569 19 8 0 -0.590549 1.887181 -0.554912 20 1 0 -0.331652 1.340895 -1.311774 21 1 0 -1.024386 1.339195 1.250672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400368 0.000000 3 H 2.581468 2.994895 0.000000 4 O 3.317661 2.595744 2.812740 0.000000 5 H 3.756574 3.158031 3.384197 0.958543 0.000000 6 H 1.968095 0.987256 2.711027 1.614946 2.198659 7 C 1.518478 2.349506 3.936835 4.730031 5.146812 8 H 2.150528 2.599139 4.726831 4.982150 5.270202 9 H 2.161357 3.307577 4.232917 5.469503 5.828387 10 H 2.147312 2.598463 4.251829 5.103698 5.669320 11 C 1.525935 2.439068 2.824830 3.359639 3.421100 12 H 2.168389 2.692504 2.407950 2.641602 2.583531 13 H 2.167678 3.372115 3.119329 4.286577 4.335480 14 H 2.150371 2.739921 3.847195 3.756539 3.638231 15 H 3.261812 2.892358 2.018668 0.990048 1.558430 16 O 3.385175 3.581347 1.002019 2.562968 3.029938 17 H 4.076189 4.174157 1.570678 3.105435 3.678598 18 N 1.497412 2.322742 1.623665 3.556477 4.175811 19 O 2.389398 2.608496 2.454519 4.019087 4.831799 20 H 2.314956 1.992927 2.676736 3.460482 4.316218 21 H 2.063175 3.178129 2.259365 4.510656 5.059835 6 7 8 9 10 6 H 0.000000 7 C 3.217564 0.000000 8 H 3.444120 1.091281 0.000000 9 H 4.077059 1.092600 1.774988 0.000000 10 H 3.552673 1.091302 1.774833 1.778253 0.000000 11 C 2.514150 2.531045 2.816906 2.752154 3.468237 12 H 2.349079 3.476236 3.786613 3.771678 4.295716 13 H 3.526670 2.812584 3.233318 2.590020 3.777816 14 H 2.858333 2.743909 2.587379 3.032495 3.760059 15 H 2.031673 4.761505 5.200899 5.359717 5.139802 16 O 3.038341 4.826421 5.526261 5.154436 5.180536 17 H 3.660878 5.449950 6.220399 5.785299 5.650742 18 N 2.624033 2.486114 3.429072 2.779441 2.696657 19 O 3.036383 2.966598 3.903895 3.448108 2.615274 20 H 2.402100 3.002391 3.743049 3.744516 2.641187 21 H 3.576646 2.565854 3.606897 2.449466 2.789447 11 12 13 14 15 11 C 0.000000 12 H 1.090117 0.000000 13 H 1.092883 1.772558 0.000000 14 H 1.091503 1.775536 1.771498 0.000000 15 H 3.251299 2.428891 3.999202 3.896994 0.000000 16 O 3.364813 2.642313 3.709065 4.308885 1.594209 17 H 4.257674 3.590923 4.565046 5.220013 2.161384 18 N 2.425705 2.681179 2.661795 3.382906 3.121402 19 O 3.689513 3.928280 4.035728 4.512745 3.689103 20 H 3.680927 3.852775 4.268369 4.363173 3.341199 21 H 2.766528 3.197919 2.597908 3.722880 4.010984 16 17 18 19 20 16 O 0.000000 17 H 0.958476 0.000000 18 N 2.613567 3.078564 0.000000 19 O 3.323807 3.446672 1.425413 0.000000 20 H 3.408456 3.579668 1.872923 0.968657 0.000000 21 H 3.239175 3.654516 1.016586 1.936139 2.654432 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1121880 1.3342479 1.1445462 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.0951294590 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.0808935713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.781088791 A.U. after 8 cycles Convg = 0.3350D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002189775 0.000464178 -0.000090700 2 8 -0.003087964 -0.000254712 -0.000513092 3 1 0.000534055 0.000089786 0.000284735 4 8 0.005609187 -0.005231815 -0.003634154 5 1 0.000432868 -0.000272730 -0.000155367 6 1 -0.000259769 -0.000128954 -0.000034166 7 6 -0.002303447 -0.000447334 -0.000214816 8 1 -0.000128628 -0.000048833 -0.000049009 9 1 -0.000211566 -0.000097418 -0.000014983 10 1 -0.000233221 -0.000034335 0.000002213 11 6 -0.001250534 0.000605016 -0.000654601 12 1 -0.000094677 0.000117148 -0.000162850 13 1 -0.000029428 0.000029724 -0.000019991 14 1 -0.000069723 0.000031289 -0.000029325 15 1 0.000506792 -0.000309276 -0.000366686 16 8 0.007608186 0.004384981 0.005234521 17 1 0.000249399 0.000419869 0.000420473 18 7 -0.001840126 0.000088154 -0.000077657 19 8 -0.003236579 0.000413251 0.000063665 20 1 0.000151988 0.000184104 0.000030806 21 1 -0.000157036 -0.000002092 -0.000019018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608186 RMS 0.001848715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.26368 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928144 -0.381011 0.116039 2 8 0 -0.389617 -0.644700 -1.149654 3 1 0 1.168080 0.931189 0.871080 4 8 0 2.170319 -1.017649 -0.897496 5 1 0 2.466888 -1.858088 -0.544592 6 1 0 0.566856 -0.873273 -1.065477 7 6 0 -2.439312 -0.374694 -0.033324 8 1 0 -2.779794 -1.342462 -0.405343 9 1 0 -2.921232 -0.178774 0.927479 10 1 0 -2.734554 0.399218 -0.743840 11 6 0 -0.450860 -1.365847 1.179278 12 1 0 0.638088 -1.391430 1.223520 13 1 0 -0.832909 -1.085089 2.163962 14 1 0 -0.819422 -2.364744 0.938965 15 1 0 2.324120 -0.349265 -0.184038 16 8 0 2.151453 0.760927 0.954791 17 1 0 2.588324 1.588895 0.749112 18 7 0 -0.421563 0.968429 0.521523 19 8 0 -0.591826 1.887347 -0.554880 20 1 0 -0.330726 1.342038 -1.311609 21 1 0 -1.025300 1.339177 1.250574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400543 0.000000 3 H 2.585752 2.998869 0.000000 4 O 3.321601 2.599221 2.816081 0.000000 5 H 3.760909 3.161967 3.386901 0.958557 0.000000 6 H 1.968077 0.987001 2.714371 1.618690 2.202568 7 C 1.518545 2.349542 3.941644 4.733803 5.150986 8 H 2.150543 2.598810 4.731222 4.985112 5.273797 9 H 2.161420 3.307664 4.237650 5.473403 5.832575 10 H 2.147386 2.598689 4.256937 5.107730 5.673635 11 C 1.525838 2.438796 2.827071 3.362263 3.424512 12 H 2.168074 2.691791 2.408250 2.643133 2.586213 13 H 2.167668 3.372017 3.121039 4.289109 4.338485 14 H 2.150400 2.739636 3.849409 3.758431 3.641081 15 H 3.266232 2.895525 2.022193 0.989653 1.557860 16 O 3.389904 3.586296 1.001508 2.568006 3.034285 17 H 4.080057 4.178803 1.569887 3.111288 3.683763 18 N 1.497341 2.322937 1.628049 3.560333 4.179587 19 O 2.389286 2.608813 2.458632 4.023162 4.835713 20 H 2.316028 1.994198 2.679430 3.463357 4.319232 21 H 2.062924 3.178200 2.263048 4.514512 5.063645 6 7 8 9 10 6 H 0.000000 7 C 3.217292 0.000000 8 H 3.443252 1.091284 0.000000 9 H 4.076881 1.092600 1.774990 0.000000 10 H 3.552745 1.091302 1.774845 1.778266 0.000000 11 C 2.513424 2.531153 2.817003 2.752323 3.468299 12 H 2.347993 3.476177 3.786491 3.771861 4.295538 13 H 3.526115 2.813052 3.233872 2.590635 3.778192 14 H 2.857278 2.744028 2.587525 3.032524 3.760193 15 H 2.034575 4.765883 5.204359 5.364536 5.144297 16 O 3.043525 4.831266 5.530950 5.159062 5.185485 17 H 3.666243 5.453899 6.224332 5.788927 5.654845 18 N 2.624387 2.486593 3.429366 2.780148 2.697234 19 O 3.037149 2.966825 3.904001 3.448533 2.615629 20 H 2.402881 3.004549 3.745103 3.746613 2.643797 21 H 3.576868 2.566160 3.607145 2.450127 2.789759 11 12 13 14 15 11 C 0.000000 12 H 1.090146 0.000000 13 H 1.092881 1.772600 0.000000 14 H 1.091505 1.775569 1.771529 0.000000 15 H 3.254624 2.431055 4.002671 3.899377 0.000000 16 O 3.368322 2.644831 3.711642 4.312327 1.599772 17 H 4.260538 3.593163 4.566928 5.223029 2.167265 18 N 2.425355 2.680410 2.661532 3.382690 3.126165 19 O 3.689234 3.927566 4.035542 4.512609 3.693602 20 H 3.681249 3.851925 4.268809 4.363959 3.343670 21 H 2.766264 3.197469 2.597760 3.722702 4.015913 16 17 18 19 20 16 O 0.000000 17 H 0.958484 0.000000 18 N 2.617478 3.081590 0.000000 19 O 3.327688 3.450047 1.425497 0.000000 20 H 3.411081 3.581670 1.873021 0.968593 0.000000 21 H 3.242472 3.656789 1.016596 1.935989 2.654660 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1101625 1.3319715 1.1426661 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.8706481098 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.8564227244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.781266867 A.U. after 8 cycles Convg = 0.3218D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.86D-02 5.59D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.99D-03 2.01D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.10D-04 2.84D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.42D-06 1.89D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 7.99D-09 1.23D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.46D-11 8.29D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110645 0.000441087 -0.000105699 2 8 -0.002921647 -0.000252200 -0.000477960 3 1 0.000515045 0.000087837 0.000264030 4 8 0.005399315 -0.004973021 -0.003427628 5 1 0.000409755 -0.000261382 -0.000145677 6 1 -0.000243267 -0.000118716 -0.000026553 7 6 -0.002227161 -0.000416289 -0.000210068 8 1 -0.000131351 -0.000050728 -0.000048574 9 1 -0.000204111 -0.000091693 -0.000012982 10 1 -0.000230444 -0.000027735 -0.000000664 11 6 -0.001230335 0.000568394 -0.000628768 12 1 -0.000089840 0.000108422 -0.000159730 13 1 -0.000034496 0.000027254 -0.000008285 14 1 -0.000069041 0.000032761 -0.000031901 15 1 0.000481545 -0.000293486 -0.000343845 16 8 0.007356296 0.004164305 0.004991711 17 1 0.000251712 0.000398457 0.000392326 18 7 -0.001713264 0.000055292 -0.000120836 19 8 -0.003218965 0.000417927 0.000081426 20 1 0.000145117 0.000185895 0.000028327 21 1 -0.000134219 -0.000002380 -0.000008651 ------------------------------------------------------------------- Cartesian Forces: Max 0.007356296 RMS 0.001773445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.30993 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929287 -0.380774 0.115978 2 8 0 -0.390789 -0.644805 -1.149844 3 1 0 1.171415 0.931756 0.872751 4 8 0 2.172509 -1.019652 -0.898871 5 1 0 2.469505 -1.859765 -0.545512 6 1 0 0.565282 -0.874016 -1.065640 7 6 0 -2.440523 -0.374915 -0.033441 8 1 0 -2.780639 -1.342756 -0.405644 9 1 0 -2.922539 -0.179360 0.927391 10 1 0 -2.736036 0.399025 -0.743826 11 6 0 -0.451533 -1.365542 1.178942 12 1 0 0.637484 -1.390742 1.222497 13 1 0 -0.833118 -1.084933 2.163864 14 1 0 -0.819881 -2.364545 0.938754 15 1 0 2.327208 -0.351157 -0.186233 16 8 0 2.154444 0.762606 0.956806 17 1 0 2.589972 1.591414 0.751602 18 7 0 -0.422344 0.968449 0.521455 19 8 0 -0.593154 1.887521 -0.554841 20 1 0 -0.329791 1.343250 -1.311446 21 1 0 -1.026103 1.339151 1.250529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400714 0.000000 3 H 2.590056 3.002818 0.000000 4 O 3.325541 2.602690 2.819367 0.000000 5 H 3.765206 3.165853 3.389558 0.958572 0.000000 6 H 1.968057 0.986762 2.717641 1.622406 2.206423 7 C 1.518616 2.349597 3.946476 4.737586 5.155131 8 H 2.150582 2.598529 4.735655 4.988120 5.277393 9 H 2.161484 3.307764 4.242408 5.477302 5.836724 10 H 2.147486 2.598965 4.262077 5.111800 5.677951 11 C 1.525748 2.438523 2.829362 3.364898 3.427895 12 H 2.167762 2.691054 2.408610 2.644657 2.588849 13 H 2.167700 3.371947 3.122845 4.291666 4.341475 14 H 2.150413 2.739319 3.851651 3.760319 3.643887 15 H 3.270622 2.898669 2.025629 0.989278 1.557315 16 O 3.394658 3.591238 1.001011 2.572996 3.038595 17 H 4.083960 4.183433 1.569117 3.117050 3.688856 18 N 1.497266 2.323107 1.632428 3.564145 4.183301 19 O 2.389173 2.609149 2.462765 4.027270 4.839641 20 H 2.317152 1.995545 2.682100 3.466270 4.322270 21 H 2.062698 3.178285 2.266666 4.518295 5.067357 6 7 8 9 10 6 H 0.000000 7 C 3.217049 0.000000 8 H 3.442455 1.091297 0.000000 9 H 4.076717 1.092602 1.774995 0.000000 10 H 3.552872 1.091310 1.774868 1.778279 0.000000 11 C 2.512700 2.531264 2.817120 2.752486 3.468384 12 H 2.346869 3.476121 3.786385 3.772042 4.295385 13 H 3.525579 2.813543 3.234452 2.591257 3.778609 14 H 2.856213 2.744134 2.587668 3.032546 3.760325 15 H 2.037431 4.770238 5.207832 5.369313 5.148799 16 O 3.048648 4.836141 5.535690 5.163712 5.190485 17 H 3.671523 5.457895 6.228325 5.792609 5.659016 18 N 2.624682 2.487084 3.429685 2.780868 2.697843 19 O 3.037923 2.967026 3.904105 3.448919 2.615966 20 H 2.403715 3.006756 3.747234 3.748743 2.646464 21 H 3.577046 2.566551 3.607482 2.450870 2.790190 11 12 13 14 15 11 C 0.000000 12 H 1.090179 0.000000 13 H 1.092895 1.772671 0.000000 14 H 1.091503 1.775589 1.771574 0.000000 15 H 3.257926 2.433193 4.006126 3.901730 0.000000 16 O 3.371865 2.647389 3.714286 4.315786 1.605258 17 H 4.263444 3.595443 4.568902 5.226063 2.173054 18 N 2.425006 2.679642 2.661319 3.382458 3.130850 19 O 3.688967 3.926883 4.035396 4.512460 3.698117 20 H 3.681631 3.851130 4.269331 4.364783 3.346157 21 H 2.765975 3.196972 2.597616 3.722512 4.020712 16 17 18 19 20 16 O 0.000000 17 H 0.958497 0.000000 18 N 2.621399 3.084655 0.000000 19 O 3.331637 3.453515 1.425582 0.000000 20 H 3.413727 3.583680 1.873117 0.968526 0.000000 21 H 3.245698 3.659039 1.016610 1.935850 2.654917 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1081570 1.3296920 1.1407793 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.6462508950 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.6320361313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.781438402 A.U. after 8 cycles Convg = 0.3037D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002068368 0.000417404 -0.000109956 2 8 -0.002784249 -0.000256385 -0.000450246 3 1 0.000503861 0.000086171 0.000247549 4 8 0.005254131 -0.004764525 -0.003267850 5 1 0.000395184 -0.000250456 -0.000137104 6 1 -0.000233586 -0.000112011 -0.000024522 7 6 -0.002206936 -0.000394809 -0.000211176 8 1 -0.000123324 -0.000038149 -0.000042461 9 1 -0.000197421 -0.000088515 -0.000014260 10 1 -0.000221416 -0.000033931 0.000005473 11 6 -0.001225024 0.000554343 -0.000609699 12 1 -0.000097894 0.000103605 -0.000150151 13 1 -0.000024580 0.000028965 -0.000028584 14 1 -0.000074369 0.000026302 -0.000022578 15 1 0.000472505 -0.000281693 -0.000326582 16 8 0.007175130 0.004003493 0.004807854 17 1 0.000252204 0.000368176 0.000370189 18 7 -0.001600571 0.000026991 -0.000173089 19 8 -0.003212346 0.000426596 0.000119379 20 1 0.000130593 0.000185281 0.000025649 21 1 -0.000113524 -0.000006853 -0.000007836 ------------------------------------------------------------------- Cartesian Forces: Max 0.007175130 RMS 0.001718531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.35617 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930445 -0.380545 0.115913 2 8 0 -0.391944 -0.644916 -1.150031 3 1 0 1.174775 0.932331 0.874363 4 8 0 2.174712 -1.021631 -0.900225 5 1 0 2.472125 -1.861423 -0.546412 6 1 0 0.563730 -0.874745 -1.065791 7 6 0 -2.441762 -0.375132 -0.033557 8 1 0 -2.781472 -1.343032 -0.405933 9 1 0 -2.923859 -0.179943 0.927303 10 1 0 -2.737522 0.398817 -0.743806 11 6 0 -0.452226 -1.365234 1.178597 12 1 0 0.636842 -1.390064 1.221500 13 1 0 -0.833296 -1.084701 2.163707 14 1 0 -0.820396 -2.364364 0.938635 15 1 0 2.330351 -0.353032 -0.188397 16 8 0 2.157453 0.764270 0.958811 17 1 0 2.591699 1.593852 0.754013 18 7 0 -0.423093 0.968454 0.521359 19 8 0 -0.594517 1.887705 -0.554782 20 1 0 -0.328961 1.344488 -1.311297 21 1 0 -1.026816 1.339100 1.250500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400888 0.000000 3 H 2.594387 3.006741 0.000000 4 O 3.329493 2.606155 2.822589 0.000000 5 H 3.769503 3.169722 3.392164 0.958586 0.000000 6 H 1.968049 0.986525 2.720864 1.626115 2.210262 7 C 1.518700 2.349691 3.951344 4.741403 5.159299 8 H 2.150583 2.598247 4.740077 4.991130 5.280980 9 H 2.161550 3.307886 4.247206 5.481216 5.840878 10 H 2.147568 2.599255 4.267221 5.115875 5.682259 11 C 1.525648 2.438236 2.831695 3.367546 3.431281 12 H 2.167450 2.690317 2.409024 2.646224 2.591516 13 H 2.167657 3.371803 3.124608 4.294155 4.344404 14 H 2.150470 2.739087 3.853964 3.762315 3.646781 15 H 3.275080 2.901866 2.029033 0.988912 1.556765 16 O 3.399440 3.596171 1.000515 2.577937 3.042857 17 H 4.087898 4.188029 1.568364 3.122680 3.693823 18 N 1.497194 2.323246 1.636796 3.567903 4.186959 19 O 2.389066 2.609506 2.466899 4.031401 4.843585 20 H 2.318285 1.996922 2.684810 3.469276 4.325390 21 H 2.062463 3.178353 2.270230 4.521996 5.070978 6 7 8 9 10 6 H 0.000000 7 C 3.216847 0.000000 8 H 3.441669 1.091282 0.000000 9 H 4.076574 1.092598 1.774984 0.000000 10 H 3.553013 1.091294 1.774860 1.778283 0.000000 11 C 2.511976 2.531377 2.817199 2.752641 3.468441 12 H 2.345762 3.476069 3.786240 3.772206 4.295212 13 H 3.524971 2.814005 3.234992 2.591860 3.778959 14 H 2.855257 2.744272 2.587817 3.032553 3.760471 15 H 2.040332 4.774675 5.211349 5.374149 5.153357 16 O 3.053741 4.841054 5.540417 5.168390 5.195502 17 H 3.676726 5.461949 6.232313 5.796357 5.663229 18 N 2.624928 2.487605 3.429984 2.781625 2.698464 19 O 3.038716 2.967224 3.904176 3.449287 2.616293 20 H 2.404613 3.008926 3.749301 3.750828 2.649057 21 H 3.577171 2.566996 3.607827 2.451677 2.790682 11 12 13 14 15 11 C 0.000000 12 H 1.090195 0.000000 13 H 1.092866 1.772655 0.000000 14 H 1.091509 1.775617 1.771583 0.000000 15 H 3.261282 2.435410 4.009538 3.904212 0.000000 16 O 3.375428 2.649985 3.716859 4.319299 1.610697 17 H 4.266373 3.597745 4.570828 5.229144 2.178714 18 N 2.424646 2.678855 2.661018 3.382254 3.135527 19 O 3.688693 3.926218 4.035145 4.512361 3.702700 20 H 3.682031 3.850403 4.269773 4.365693 3.348793 21 H 2.765636 3.196394 2.597346 3.722299 4.025457 16 17 18 19 20 16 O 0.000000 17 H 0.958498 0.000000 18 N 2.625314 3.087753 0.000000 19 O 3.335627 3.457060 1.425654 0.000000 20 H 3.416474 3.585797 1.873203 0.968462 0.000000 21 H 3.248858 3.661290 1.016615 1.935690 2.655152 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1061841 1.3274080 1.1388857 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.4228966384 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.4086926858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.781603520 A.U. after 8 cycles Convg = 0.3183D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001996455 0.000396149 -0.000126193 2 8 -0.002646585 -0.000258237 -0.000423506 3 1 0.000485733 0.000084523 0.000229111 4 8 0.005079058 -0.004539699 -0.003091119 5 1 0.000376179 -0.000240375 -0.000129722 6 1 -0.000216819 -0.000103559 -0.000017116 7 6 -0.002136280 -0.000365320 -0.000202055 8 1 -0.000126764 -0.000045066 -0.000044052 9 1 -0.000191875 -0.000083024 -0.000011481 10 1 -0.000220364 -0.000024864 -0.000000508 11 6 -0.001214469 0.000522431 -0.000595908 12 1 -0.000091315 0.000094713 -0.000147532 13 1 -0.000032497 0.000032561 -0.000010470 14 1 -0.000075404 0.000029531 -0.000021757 15 1 0.000450516 -0.000266295 -0.000306414 16 8 0.006966646 0.003809148 0.004601856 17 1 0.000255999 0.000352627 0.000344808 18 7 -0.001489922 -0.000006374 -0.000214355 19 8 -0.003200563 0.000431626 0.000139794 20 1 0.000121061 0.000186745 0.000024387 21 1 -0.000095881 -0.000007242 0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006966646 RMS 0.001655266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.40242 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931602 -0.380316 0.115835 2 8 0 -0.393083 -0.645031 -1.150212 3 1 0 1.178159 0.932913 0.875917 4 8 0 2.176922 -1.023591 -0.901554 5 1 0 2.474702 -1.863078 -0.547290 6 1 0 0.562219 -0.875437 -1.065902 7 6 0 -2.443005 -0.375339 -0.033678 8 1 0 -2.782349 -1.343314 -0.406226 9 1 0 -2.925177 -0.180510 0.927220 10 1 0 -2.739044 0.398633 -0.743793 11 6 0 -0.452940 -1.364933 1.178256 12 1 0 0.636191 -1.389426 1.220483 13 1 0 -0.833512 -1.084493 2.163598 14 1 0 -0.820938 -2.364168 0.938478 15 1 0 2.333444 -0.354883 -0.190504 16 8 0 2.160492 0.765917 0.960803 17 1 0 2.593495 1.596249 0.756356 18 7 0 -0.423820 0.968444 0.521242 19 8 0 -0.595934 1.887898 -0.554714 20 1 0 -0.328127 1.345793 -1.311150 21 1 0 -1.027418 1.339037 1.250530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401054 0.000000 3 H 2.598728 3.010632 0.000000 4 O 3.333437 2.609609 2.825746 0.000000 5 H 3.773755 3.173538 3.394718 0.958600 0.000000 6 H 1.968032 0.986305 2.723999 1.629792 2.214042 7 C 1.518788 2.349801 3.956225 4.745225 5.163430 8 H 2.150622 2.598020 4.744547 4.994191 5.284567 9 H 2.161622 3.308021 4.252024 5.485126 5.844990 10 H 2.147689 2.599605 4.272399 5.119993 5.686572 11 C 1.525557 2.437950 2.834076 3.370207 3.434639 12 H 2.167147 2.689558 2.409505 2.647778 2.594126 13 H 2.167676 3.371711 3.126480 4.296694 4.347343 14 H 2.150501 2.738816 3.856300 3.764310 3.649636 15 H 3.279484 2.905025 2.032328 0.988565 1.556246 16 O 3.404243 3.601097 1.000036 2.582824 3.047078 17 H 4.091869 4.192611 1.567637 3.128220 3.698722 18 N 1.497114 2.323360 1.641156 3.571611 4.190550 19 O 2.388955 2.609884 2.471054 4.035566 4.847544 20 H 2.319466 1.998375 2.687495 3.472322 4.328532 21 H 2.062253 3.178438 2.273729 4.525624 5.074499 6 7 8 9 10 6 H 0.000000 7 C 3.216669 0.000000 8 H 3.440962 1.091293 0.000000 9 H 4.076444 1.092599 1.774990 0.000000 10 H 3.553217 1.091300 1.774882 1.778296 0.000000 11 C 2.511254 2.531489 2.817303 2.752786 3.468531 12 H 2.344614 3.476023 3.786123 3.772376 4.295084 13 H 3.524406 2.814496 3.235575 2.592466 3.779370 14 H 2.854292 2.744381 2.587954 3.032542 3.760616 15 H 2.043167 4.779066 5.214870 5.378923 5.157911 16 O 3.058766 4.845993 5.545205 5.173092 5.200577 17 H 3.681838 5.466045 6.236371 5.800156 5.667513 18 N 2.625108 2.488131 3.430318 2.782391 2.699122 19 O 3.039515 2.967388 3.904253 3.449610 2.616597 20 H 2.405561 3.011136 3.751452 3.752942 2.651703 21 H 3.577247 2.567521 3.608272 2.452558 2.791299 11 12 13 14 15 11 C 0.000000 12 H 1.090224 0.000000 13 H 1.092877 1.772703 0.000000 14 H 1.091507 1.775633 1.771622 0.000000 15 H 3.264604 2.437588 4.012947 3.906655 0.000000 16 O 3.379028 2.652627 3.719516 4.322830 1.616049 17 H 4.269352 3.600098 4.572865 5.232249 2.184282 18 N 2.424286 2.678080 2.660777 3.382024 3.140108 19 O 3.688433 3.925597 4.034944 4.512240 3.707286 20 H 3.682493 3.849740 4.270314 4.366635 3.351433 21 H 2.765267 3.195780 2.597074 3.722061 4.030054 16 17 18 19 20 16 O 0.000000 17 H 0.958510 0.000000 18 N 2.629240 3.090891 0.000000 19 O 3.339689 3.460697 1.425728 0.000000 20 H 3.419247 3.587922 1.873289 0.968398 0.000000 21 H 3.251950 3.663520 1.016628 1.935544 2.655421 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1042320 1.3251215 1.1369868 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.1995472379 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.1853541857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.781762355 A.U. after 8 cycles Convg = 0.2866D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001928926 0.000375615 -0.000135887 2 8 -0.002504360 -0.000263498 -0.000397418 3 1 0.000470270 0.000082996 0.000212733 4 8 0.004901436 -0.004316917 -0.002918445 5 1 0.000358090 -0.000230061 -0.000121569 6 1 -0.000204353 -0.000095872 -0.000013538 7 6 -0.002078117 -0.000338108 -0.000203049 8 1 -0.000123015 -0.000038034 -0.000040317 9 1 -0.000184238 -0.000078571 -0.000011604 10 1 -0.000212715 -0.000025943 0.000002086 11 6 -0.001203373 0.000499043 -0.000566831 12 1 -0.000094275 0.000086614 -0.000140513 13 1 -0.000029894 0.000030789 -0.000017326 14 1 -0.000078920 0.000026941 -0.000019643 15 1 0.000432481 -0.000252115 -0.000286615 16 8 0.006762523 0.003627544 0.004394859 17 1 0.000255072 0.000327988 0.000322192 18 7 -0.001383566 -0.000031773 -0.000252145 19 8 -0.003188233 0.000435708 0.000162960 20 1 0.000111231 0.000187928 0.000023588 21 1 -0.000077119 -0.000010275 0.000006481 ------------------------------------------------------------------- Cartesian Forces: Max 0.006762523 RMS 0.001593383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.44867 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932765 -0.380092 0.115749 2 8 0 -0.394203 -0.645155 -1.150389 3 1 0 1.181567 0.933508 0.877415 4 8 0 2.179139 -1.025527 -0.902857 5 1 0 2.477256 -1.864722 -0.548147 6 1 0 0.560742 -0.876104 -1.065990 7 6 0 -2.444261 -0.375538 -0.033802 8 1 0 -2.783241 -1.343582 -0.406513 9 1 0 -2.926497 -0.181067 0.927137 10 1 0 -2.740577 0.398452 -0.743780 11 6 0 -0.453677 -1.364634 1.177915 12 1 0 0.635510 -1.388822 1.219477 13 1 0 -0.833736 -1.084268 2.163475 14 1 0 -0.821527 -2.363973 0.938341 15 1 0 2.336532 -0.356709 -0.192561 16 8 0 2.163559 0.767546 0.962781 17 1 0 2.595368 1.598582 0.758626 18 7 0 -0.424521 0.968420 0.521100 19 8 0 -0.597401 1.888101 -0.554632 20 1 0 -0.327338 1.347152 -1.311010 21 1 0 -1.027921 1.338954 1.250597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401218 0.000000 3 H 2.603091 3.014501 0.000000 4 O 3.337378 2.613052 2.828840 0.000000 5 H 3.777980 3.177313 3.397224 0.958615 0.000000 6 H 1.968019 0.986093 2.727076 1.633447 2.217782 7 C 1.518883 2.349936 3.961130 4.749060 5.167548 8 H 2.150658 2.597818 4.749033 4.997273 5.288145 9 H 2.161696 3.308173 4.256870 5.489036 5.849078 10 H 2.147814 2.599985 4.277590 5.124122 5.690871 11 C 1.525467 2.437660 2.836508 3.372881 3.437986 12 H 2.166850 2.688794 2.410062 2.649354 2.596730 13 H 2.167684 3.371602 3.128389 4.299216 4.350249 14 H 2.150539 2.738565 3.858689 3.766358 3.652516 15 H 3.283886 2.908186 2.035548 0.988236 1.555747 16 O 3.409070 3.606016 0.999569 2.587655 3.051253 17 H 4.095871 4.197169 1.566929 3.133643 3.703523 18 N 1.497033 2.323450 1.645508 3.575266 4.194079 19 O 2.388844 2.610287 2.475224 4.039760 4.851519 20 H 2.320679 1.999889 2.690186 3.475431 4.331725 21 H 2.062051 3.178525 2.277167 4.529169 5.077922 6 7 8 9 10 6 H 0.000000 7 C 3.216523 0.000000 8 H 3.440300 1.091297 0.000000 9 H 4.076330 1.092600 1.774989 0.000000 10 H 3.553451 1.091298 1.774895 1.778305 0.000000 11 C 2.510542 2.531600 2.817397 2.752919 3.468616 12 H 2.343466 3.475980 3.785994 3.772536 4.294960 13 H 3.523825 2.814981 3.236148 2.593059 3.779766 14 H 2.853378 2.744485 2.588079 3.032508 3.760755 15 H 2.045991 4.783466 5.218407 5.383684 5.162475 16 O 3.063742 4.850961 5.550014 5.177819 5.205682 17 H 3.686868 5.470187 6.240457 5.804011 5.671846 18 N 2.625236 2.488673 3.430653 2.783177 2.699797 19 O 3.040330 2.967527 3.904306 3.449896 2.616875 20 H 2.406571 3.013351 3.753615 3.755048 2.654337 21 H 3.577276 2.568109 3.608762 2.453504 2.792001 11 12 13 14 15 11 C 0.000000 12 H 1.090247 0.000000 13 H 1.092876 1.772728 0.000000 14 H 1.091508 1.775645 1.771651 0.000000 15 H 3.267932 2.439792 4.016322 3.909142 0.000000 16 O 3.382661 2.655325 3.722184 4.326402 1.621322 17 H 4.272367 3.602500 4.574935 5.235390 2.189730 18 N 2.423923 2.677309 2.660523 3.381797 3.144629 19 O 3.688179 3.925016 4.034716 4.512132 3.711904 20 H 3.683001 3.849155 4.270865 4.367637 3.354143 21 H 2.764856 3.195110 2.596740 3.721797 4.034541 16 17 18 19 20 16 O 0.000000 17 H 0.958519 0.000000 18 N 2.633171 3.094066 0.000000 19 O 3.343813 3.464425 1.425798 0.000000 20 H 3.422080 3.590100 1.873368 0.968332 0.000000 21 H 3.254979 3.665742 1.016638 1.935397 2.655694 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1023072 1.3228324 1.1350825 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.9768387079 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.9626566984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.781915012 A.U. after 8 cycles Convg = 0.2838D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001857507 0.000355791 -0.000146099 2 8 -0.002367653 -0.000269858 -0.000373819 3 1 0.000455044 0.000080400 0.000196405 4 8 0.004725295 -0.004098036 -0.002749283 5 1 0.000340108 -0.000219345 -0.000113725 6 1 -0.000192170 -0.000088016 -0.000009352 7 6 -0.002010578 -0.000309300 -0.000201066 8 1 -0.000120593 -0.000035045 -0.000038278 9 1 -0.000176518 -0.000073556 -0.000011265 10 1 -0.000206538 -0.000023575 0.000001798 11 6 -0.001193668 0.000472373 -0.000542267 12 1 -0.000094434 0.000078026 -0.000133987 13 1 -0.000030863 0.000030760 -0.000016606 14 1 -0.000082150 0.000026298 -0.000017777 15 1 0.000413914 -0.000238320 -0.000267556 16 8 0.006558614 0.003445764 0.004190707 17 1 0.000255316 0.000307179 0.000299678 18 7 -0.001281368 -0.000056430 -0.000286666 19 8 -0.003176171 0.000439602 0.000185281 20 1 0.000102212 0.000187945 0.000022247 21 1 -0.000060294 -0.000012659 0.000011632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006558614 RMS 0.001532321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.49491 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933930 -0.379870 0.115652 2 8 0 -0.395304 -0.645286 -1.150563 3 1 0 1.185001 0.934106 0.878852 4 8 0 2.181364 -1.027438 -0.904134 5 1 0 2.479780 -1.866355 -0.548979 6 1 0 0.559298 -0.876740 -1.066052 7 6 0 -2.445524 -0.375727 -0.033930 8 1 0 -2.784149 -1.343838 -0.406797 9 1 0 -2.927812 -0.181607 0.927054 10 1 0 -2.742124 0.398281 -0.743767 11 6 0 -0.454438 -1.364341 1.177577 12 1 0 0.634800 -1.388259 1.218481 13 1 0 -0.833977 -1.084034 2.163352 14 1 0 -0.822167 -2.363776 0.938212 15 1 0 2.339608 -0.358510 -0.194563 16 8 0 2.166654 0.769155 0.964742 17 1 0 2.597316 1.600854 0.760822 18 7 0 -0.425195 0.968383 0.520934 19 8 0 -0.598922 1.888314 -0.554536 20 1 0 -0.326585 1.348566 -1.310873 21 1 0 -1.028321 1.338849 1.250705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401379 0.000000 3 H 2.607465 3.018339 0.000000 4 O 3.341311 2.616484 2.831860 0.000000 5 H 3.782167 3.181041 3.399667 0.958628 0.000000 6 H 1.968002 0.985889 2.730077 1.637079 2.221476 7 C 1.518983 2.350092 3.966049 4.752902 5.171641 8 H 2.150698 2.597642 4.753533 5.000378 5.291710 9 H 2.161770 3.308336 4.261733 5.492937 5.853128 10 H 2.147950 2.600400 4.282792 5.128267 5.695156 11 C 1.525378 2.437369 2.838988 3.375570 3.441315 12 H 2.166562 2.688027 2.410694 2.650952 2.599315 13 H 2.167697 3.371492 3.130351 4.301738 4.353131 14 H 2.150576 2.738320 3.861123 3.768453 3.655410 15 H 3.288273 2.911343 2.038675 0.987925 1.555267 16 O 3.413918 3.610927 0.999114 2.592424 3.055374 17 H 4.099903 4.201703 1.566243 3.138950 3.708224 18 N 1.496948 2.323516 1.649852 3.578864 4.197539 19 O 2.388732 2.610716 2.479415 4.043985 4.855510 20 H 2.321925 2.001466 2.692873 3.478597 4.334960 21 H 2.061857 3.178615 2.280545 4.532629 5.081237 6 7 8 9 10 6 H 0.000000 7 C 3.216402 0.000000 8 H 3.439686 1.091300 0.000000 9 H 4.076226 1.092600 1.774987 0.000000 10 H 3.553721 1.091296 1.774907 1.778312 0.000000 11 C 2.509838 2.531705 2.817484 2.753035 3.468704 12 H 2.342316 3.475939 3.785858 3.772684 4.294853 13 H 3.523242 2.815463 3.236717 2.593637 3.780162 14 H 2.852507 2.744575 2.588184 3.032446 3.760884 15 H 2.048795 4.787858 5.221954 5.388417 5.167045 16 O 3.068663 4.855954 5.554846 5.182563 5.210821 17 H 3.691809 5.474370 6.244574 5.807912 5.676229 18 N 2.625306 2.489224 3.430994 2.783973 2.700490 19 O 3.041158 2.967633 3.904337 3.450132 2.617120 20 H 2.407636 3.015571 3.755798 3.757144 2.656968 21 H 3.577252 2.568759 3.609302 2.454507 2.792796 11 12 13 14 15 11 C 0.000000 12 H 1.090268 0.000000 13 H 1.092875 1.772749 0.000000 14 H 1.091508 1.775651 1.771679 0.000000 15 H 3.271262 2.442017 4.019675 3.911661 0.000000 16 O 3.386330 2.658081 3.724884 4.330013 1.626509 17 H 4.275425 3.604957 4.577060 5.238570 2.195058 18 N 2.423559 2.676551 2.660273 3.381566 3.149082 19 O 3.687933 3.924486 4.034478 4.512028 3.716552 20 H 3.683557 3.848649 4.271443 4.368692 3.356909 21 H 2.764404 3.194391 2.596354 3.721503 4.038908 16 17 18 19 20 16 O 0.000000 17 H 0.958528 0.000000 18 N 2.637108 3.097278 0.000000 19 O 3.348005 3.468247 1.425865 0.000000 20 H 3.424965 3.592320 1.873441 0.968267 0.000000 21 H 3.257943 3.667952 1.016648 1.935250 2.655977 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1004098 1.3205416 1.1331739 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.7548069404 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.7406360913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.782061610 A.U. after 8 cycles Convg = 0.2778D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786425 0.000336599 -0.000154929 2 8 -0.002234339 -0.000276883 -0.000351669 3 1 0.000439939 0.000078098 0.000180800 4 8 0.004552165 -0.003881036 -0.002582016 5 1 0.000322551 -0.000209283 -0.000106043 6 1 -0.000180504 -0.000080689 -0.000006030 7 6 -0.001940495 -0.000280031 -0.000199874 8 1 -0.000117881 -0.000032126 -0.000036302 9 1 -0.000168973 -0.000068581 -0.000010684 10 1 -0.000199552 -0.000021452 0.000001456 11 6 -0.001185571 0.000444982 -0.000516985 12 1 -0.000094613 0.000068948 -0.000126965 13 1 -0.000032309 0.000030759 -0.000015801 14 1 -0.000085407 0.000025664 -0.000016056 15 1 0.000395610 -0.000225135 -0.000250260 16 8 0.006357721 0.003265291 0.003987228 17 1 0.000254866 0.000287454 0.000277837 18 7 -0.001181943 -0.000078294 -0.000317671 19 8 -0.003163181 0.000442184 0.000206332 20 1 0.000093236 0.000188339 0.000020894 21 1 -0.000044894 -0.000014808 0.000016739 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357721 RMS 0.001472275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.54116 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935095 -0.379652 0.115546 2 8 0 -0.396387 -0.645427 -1.150733 3 1 0 1.188461 0.934709 0.880229 4 8 0 2.183597 -1.029322 -0.905381 5 1 0 2.482272 -1.867975 -0.549786 6 1 0 0.557888 -0.877347 -1.066091 7 6 0 -2.446793 -0.375903 -0.034063 8 1 0 -2.785073 -1.344082 -0.407078 9 1 0 -2.929123 -0.182131 0.926970 10 1 0 -2.743679 0.398121 -0.743758 11 6 0 -0.455226 -1.364054 1.177241 12 1 0 0.634060 -1.387745 1.217499 13 1 0 -0.834242 -1.083790 2.163229 14 1 0 -0.822860 -2.363575 0.938091 15 1 0 2.342670 -0.360281 -0.196513 16 8 0 2.169780 0.770742 0.966684 17 1 0 2.599338 1.603065 0.762940 18 7 0 -0.425842 0.968333 0.520745 19 8 0 -0.600501 1.888536 -0.554426 20 1 0 -0.325869 1.350040 -1.310743 21 1 0 -1.028619 1.338724 1.250857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401537 0.000000 3 H 2.611853 3.022148 0.000000 4 O 3.345236 2.619902 2.834804 0.000000 5 H 3.786313 3.184719 3.402047 0.958642 0.000000 6 H 1.967985 0.985693 2.733008 1.640687 2.225122 7 C 1.519087 2.350268 3.970983 4.756749 5.175705 8 H 2.150740 2.597492 4.758049 5.003505 5.295258 9 H 2.161844 3.308511 4.266616 5.496830 5.857138 10 H 2.148094 2.600846 4.288005 5.132422 5.699419 11 C 1.525292 2.437078 2.841520 3.378276 3.444626 12 H 2.166287 2.687263 2.411412 2.652575 2.601885 13 H 2.167715 3.371383 3.132372 4.304264 4.355991 14 H 2.150611 2.738084 3.863605 3.770598 3.658319 15 H 3.292644 2.914495 2.041708 0.987630 1.554808 16 O 3.418786 3.615827 0.998672 2.597123 3.059438 17 H 4.103962 4.206213 1.565576 3.144137 3.712825 18 N 1.496859 2.323559 1.654187 3.582405 4.200928 19 O 2.388618 2.611171 2.483628 4.048242 4.859515 20 H 2.323208 2.003114 2.695562 3.481824 4.338241 21 H 2.061672 3.178711 2.283865 4.536004 5.084445 6 7 8 9 10 6 H 0.000000 7 C 3.216307 0.000000 8 H 3.439118 1.091304 0.000000 9 H 4.076133 1.092600 1.774983 0.000000 10 H 3.554020 1.091294 1.774920 1.778319 0.000000 11 C 2.509148 2.531805 2.817562 2.753133 3.468791 12 H 2.341174 3.475901 3.785714 3.772821 4.294760 13 H 3.522663 2.815940 3.237279 2.594196 3.780554 14 H 2.851682 2.744646 2.588267 3.032353 3.761001 15 H 2.051578 4.792243 5.225510 5.393121 5.171615 16 O 3.073527 4.860971 5.559701 5.187326 5.215989 17 H 3.696663 5.478592 6.248720 5.811859 5.680656 18 N 2.625320 2.489784 3.431340 2.784780 2.701199 19 O 3.042002 2.967703 3.904343 3.450316 2.617326 20 H 2.408762 3.017799 3.758004 3.759234 2.659591 21 H 3.577181 2.569471 3.609893 2.455568 2.793681 11 12 13 14 15 11 C 0.000000 12 H 1.090287 0.000000 13 H 1.092874 1.772767 0.000000 14 H 1.091508 1.775649 1.771706 0.000000 15 H 3.274597 2.444271 4.023011 3.914218 0.000000 16 O 3.390036 2.660905 3.727621 4.333666 1.631604 17 H 4.278528 3.607477 4.579244 5.241790 2.200263 18 N 2.423196 2.675810 2.660029 3.381333 3.153464 19 O 3.687699 3.924013 4.034230 4.511930 3.721229 20 H 3.684169 3.848239 4.272055 4.369805 3.359734 21 H 2.763911 3.193626 2.595916 3.721180 4.043154 16 17 18 19 20 16 O 0.000000 17 H 0.958537 0.000000 18 N 2.641052 3.100525 0.000000 19 O 3.352268 3.472163 1.425929 0.000000 20 H 3.427904 3.594582 1.873510 0.968202 0.000000 21 H 3.260846 3.670152 1.016658 1.935104 2.656271 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0985411 1.3182491 1.1312611 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.5334103249 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.5192507572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.782202265 A.U. after 8 cycles Convg = 0.2727D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001712051 0.000318012 -0.000162634 2 8 -0.002106532 -0.000284893 -0.000331942 3 1 0.000424711 0.000075820 0.000166121 4 8 0.004380736 -0.003668051 -0.002418897 5 1 0.000305469 -0.000198994 -0.000098361 6 1 -0.000169693 -0.000073440 -0.000002698 7 6 -0.001867756 -0.000250196 -0.000199054 8 1 -0.000115034 -0.000029306 -0.000034552 9 1 -0.000161330 -0.000063483 -0.000010277 10 1 -0.000192539 -0.000019094 0.000000723 11 6 -0.001178314 0.000417615 -0.000491127 12 1 -0.000094881 0.000060046 -0.000119537 13 1 -0.000033913 0.000030576 -0.000015196 14 1 -0.000088949 0.000025078 -0.000014420 15 1 0.000377658 -0.000212155 -0.000232900 16 8 0.006158088 0.003088364 0.003785628 17 1 0.000253999 0.000268057 0.000256942 18 7 -0.001084182 -0.000098822 -0.000345548 19 8 -0.003149567 0.000444334 0.000226521 20 1 0.000084365 0.000187708 0.000019850 21 1 -0.000030285 -0.000017175 0.000021358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006158088 RMS 0.001413332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.58740 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936259 -0.379438 0.115431 2 8 0 -0.397451 -0.645578 -1.150901 3 1 0 1.191948 0.935320 0.881547 4 8 0 2.185837 -1.031176 -0.906598 5 1 0 2.484732 -1.869580 -0.550564 6 1 0 0.556510 -0.877923 -1.066106 7 6 0 -2.448065 -0.376067 -0.034202 8 1 0 -2.786012 -1.344313 -0.407357 9 1 0 -2.930426 -0.182635 0.926886 10 1 0 -2.745241 0.397972 -0.743755 11 6 0 -0.456043 -1.363774 1.176909 12 1 0 0.633286 -1.387282 1.216539 13 1 0 -0.834532 -1.083537 2.163107 14 1 0 -0.823613 -2.363371 0.937979 15 1 0 2.345717 -0.362023 -0.198405 16 8 0 2.172936 0.772307 0.968606 17 1 0 2.601439 1.605213 0.764980 18 7 0 -0.426458 0.968268 0.520532 19 8 0 -0.602140 1.888770 -0.554301 20 1 0 -0.325198 1.351571 -1.310616 21 1 0 -1.028813 1.338572 1.251052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401692 0.000000 3 H 2.616254 3.025933 0.000000 4 O 3.349147 2.623308 2.837672 0.000000 5 H 3.790415 3.188348 3.404363 0.958655 0.000000 6 H 1.967963 0.985503 2.735870 1.644273 2.228723 7 C 1.519197 2.350462 3.975930 4.760597 5.179739 8 H 2.150785 2.597366 4.762579 5.006653 5.298788 9 H 2.161918 3.308697 4.271515 5.500711 5.861106 10 H 2.148251 2.601323 4.293228 5.136585 5.703659 11 C 1.525208 2.436788 2.844107 3.380999 3.447921 12 H 2.166024 2.686506 2.412220 2.654230 2.604441 13 H 2.167736 3.371275 3.134454 4.306792 4.358828 14 H 2.150643 2.737854 3.866139 3.772797 3.661247 15 H 3.296993 2.917640 2.044645 0.987353 1.554371 16 O 3.423670 3.620718 0.998243 2.601751 3.063438 17 H 4.108048 4.210701 1.564931 3.149198 3.717319 18 N 1.496768 2.323581 1.658510 3.585884 4.204242 19 O 2.388502 2.611656 2.487866 4.052531 4.863536 20 H 2.324521 2.004828 2.698254 3.485113 4.341566 21 H 2.061494 3.178812 2.287122 4.539287 5.087539 6 7 8 9 10 6 H 0.000000 7 C 3.216233 0.000000 8 H 3.438593 1.091308 0.000000 9 H 4.076047 1.092601 1.774980 0.000000 10 H 3.554346 1.091291 1.774932 1.778325 0.000000 11 C 2.508472 2.531897 2.817628 2.753210 3.468879 12 H 2.340045 3.475864 3.785562 3.772945 4.294686 13 H 3.522086 2.816410 3.237832 2.594732 3.780942 14 H 2.850903 2.744696 2.588323 3.032226 3.761103 15 H 2.054342 4.796613 5.229072 5.397790 5.176181 16 O 3.078335 4.866008 5.564577 5.192105 5.221184 17 H 3.701429 5.482850 6.252896 5.815852 5.685129 18 N 2.625275 2.490353 3.431691 2.785598 2.701927 19 O 3.042861 2.967731 3.904319 3.450441 2.617489 20 H 2.409946 3.020021 3.760222 3.761305 2.662196 21 H 3.577055 2.570241 3.610532 2.456682 2.794657 11 12 13 14 15 11 C 0.000000 12 H 1.090303 0.000000 13 H 1.092873 1.772778 0.000000 14 H 1.091508 1.775640 1.771732 0.000000 15 H 3.277934 2.446557 4.026326 3.916811 0.000000 16 O 3.393783 2.663798 3.730396 4.337363 1.636603 17 H 4.281678 3.610064 4.581489 5.245052 2.205339 18 N 2.422834 2.675089 2.659790 3.381097 3.157768 19 O 3.687475 3.923604 4.033971 4.511834 3.725935 20 H 3.684833 3.847924 4.272695 4.370971 3.362618 21 H 2.763374 3.192812 2.595420 3.720821 4.047270 16 17 18 19 20 16 O 0.000000 17 H 0.958547 0.000000 18 N 2.644999 3.103807 0.000000 19 O 3.356603 3.476180 1.425992 0.000000 20 H 3.430899 3.596892 1.873573 0.968138 0.000000 21 H 3.263683 3.672341 1.016669 1.934959 2.656573 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0967023 1.3159557 1.1293451 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.3127806383 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.2986324638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00696 SCF Done: E(RwB97XD) = -477.782337107 A.U. after 8 cycles Convg = 0.2683D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001635259 0.000300217 -0.000170389 2 8 -0.001983837 -0.000292453 -0.000312863 3 1 0.000409501 0.000073143 0.000151967 4 8 0.004211530 -0.003458291 -0.002258175 5 1 0.000288814 -0.000188780 -0.000090722 6 1 -0.000159559 -0.000066680 -0.000000444 7 6 -0.001793689 -0.000220066 -0.000198798 8 1 -0.000111691 -0.000026208 -0.000032719 9 1 -0.000153629 -0.000058278 -0.000010227 10 1 -0.000184832 -0.000016825 0.000000157 11 6 -0.001171955 0.000389602 -0.000464587 12 1 -0.000094803 0.000050995 -0.000112088 13 1 -0.000035808 0.000030448 -0.000014747 14 1 -0.000092631 0.000024334 -0.000012740 15 1 0.000360176 -0.000200326 -0.000216844 16 8 0.005959945 0.002914953 0.003586329 17 1 0.000252683 0.000249525 0.000236557 18 7 -0.000990107 -0.000116560 -0.000369847 19 8 -0.003134346 0.000444455 0.000245761 20 1 0.000075583 0.000186643 0.000019153 21 1 -0.000016086 -0.000019848 0.000025266 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959945 RMS 0.001355490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.63365 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937417 -0.379226 0.115305 2 8 0 -0.398497 -0.645740 -1.151067 3 1 0 1.195460 0.935932 0.882802 4 8 0 2.188083 -1.033000 -0.907782 5 1 0 2.487158 -1.871168 -0.551311 6 1 0 0.555163 -0.878470 -1.066104 7 6 0 -2.449338 -0.376215 -0.034346 8 1 0 -2.786963 -1.344527 -0.407632 9 1 0 -2.931720 -0.183116 0.926798 10 1 0 -2.746804 0.397837 -0.743757 11 6 0 -0.456892 -1.363502 1.176582 12 1 0 0.632477 -1.386878 1.215600 13 1 0 -0.834853 -1.083274 2.162983 14 1 0 -0.824431 -2.363164 0.937875 15 1 0 2.348749 -0.363735 -0.200239 16 8 0 2.176123 0.773846 0.970503 17 1 0 2.603616 1.607297 0.766935 18 7 0 -0.427044 0.968190 0.520295 19 8 0 -0.603842 1.889013 -0.554160 20 1 0 -0.324571 1.353157 -1.310490 21 1 0 -1.028899 1.338393 1.251292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401842 0.000000 3 H 2.620660 3.029688 0.000000 4 O 3.353041 2.626701 2.840456 0.000000 5 H 3.794467 3.191925 3.406607 0.958668 0.000000 6 H 1.967935 0.985317 2.738662 1.647839 2.232278 7 C 1.519312 2.350671 3.980885 4.764444 5.183737 8 H 2.150834 2.597261 4.767117 5.009818 5.302296 9 H 2.161995 3.308891 4.276426 5.504577 5.865028 10 H 2.148417 2.601825 4.298451 5.140749 5.707869 11 C 1.525126 2.436501 2.846747 3.383740 3.451197 12 H 2.165775 2.685760 2.413121 2.655916 2.606981 13 H 2.167761 3.371167 3.136595 4.309324 4.361642 14 H 2.150673 2.737635 3.868725 3.775054 3.664199 15 H 3.301318 2.920781 2.047484 0.987090 1.553950 16 O 3.428567 3.625597 0.997829 2.606299 3.067370 17 H 4.112155 4.215162 1.564308 3.154126 3.721700 18 N 1.496672 2.323582 1.662821 3.589297 4.207477 19 O 2.388381 2.612170 2.492130 4.056852 4.867571 20 H 2.325860 2.006607 2.700945 3.488460 4.344933 21 H 2.061322 3.178917 2.290312 4.542474 5.090511 6 7 8 9 10 6 H 0.000000 7 C 3.216180 0.000000 8 H 3.438110 1.091312 0.000000 9 H 4.075970 1.092601 1.774975 0.000000 10 H 3.554694 1.091287 1.774944 1.778330 0.000000 11 C 2.507818 2.531980 2.817680 2.753266 3.468964 12 H 2.338938 3.475829 3.785399 3.773056 4.294628 13 H 3.521519 2.816869 3.238372 2.595243 3.781321 14 H 2.850181 2.744723 2.588347 3.032061 3.761188 15 H 2.057091 4.800970 5.232638 5.402424 5.180740 16 O 3.083087 4.871063 5.569469 5.196897 5.226402 17 H 3.706107 5.487141 6.257093 5.819886 5.689638 18 N 2.625175 2.490928 3.432044 2.786422 2.702668 19 O 3.043737 2.967713 3.904262 3.450502 2.617601 20 H 2.411186 3.022235 3.762449 3.763352 2.664776 21 H 3.576878 2.571068 3.611215 2.457847 2.795722 11 12 13 14 15 11 C 0.000000 12 H 1.090319 0.000000 13 H 1.092873 1.772786 0.000000 14 H 1.091508 1.775626 1.771755 0.000000 15 H 3.281278 2.448879 4.029625 3.919450 0.000000 16 O 3.397571 2.666767 3.733213 4.341108 1.641502 17 H 4.284876 3.612724 4.583797 5.248361 2.210283 18 N 2.422476 2.674394 2.659556 3.380859 3.161997 19 O 3.687263 3.923264 4.033698 4.511744 3.730674 20 H 3.685549 3.847709 4.273359 4.372191 3.365564 21 H 2.762790 3.191950 2.594861 3.720424 4.051257 16 17 18 19 20 16 O 0.000000 17 H 0.958556 0.000000 18 N 2.648950 3.107119 0.000000 19 O 3.361012 3.480294 1.426052 0.000000 20 H 3.433949 3.599245 1.873625 0.968074 0.000000 21 H 3.266454 3.674517 1.016679 1.934816 2.656881 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0948957 1.3136621 1.1274266 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.0930655756 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.0789288958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.782466277 A.U. after 8 cycles Convg = 0.2649D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001559848 0.000282389 -0.000175654 2 8 -0.001867485 -0.000300099 -0.000296697 3 1 0.000395246 0.000069937 0.000138097 4 8 0.004046781 -0.003254273 -0.002102008 5 1 0.000272537 -0.000178805 -0.000083295 6 1 -0.000149918 -0.000060438 0.000001546 7 6 -0.001716402 -0.000189406 -0.000199226 8 1 -0.000108216 -0.000023264 -0.000031059 9 1 -0.000145942 -0.000053062 -0.000010058 10 1 -0.000176758 -0.000014381 -0.000000452 11 6 -0.001165393 0.000361484 -0.000438485 12 1 -0.000094890 0.000042084 -0.000104675 13 1 -0.000038217 0.000030406 -0.000014082 14 1 -0.000096516 0.000023763 -0.000011216 15 1 0.000343548 -0.000189223 -0.000201395 16 8 0.005762529 0.002747152 0.003391161 17 1 0.000251044 0.000231775 0.000217013 18 7 -0.000897200 -0.000132770 -0.000391093 19 8 -0.003118026 0.000443232 0.000264056 20 1 0.000066734 0.000185523 0.000018121 21 1 -0.000003611 -0.000022024 0.000029399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762529 RMS 0.001299182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.67989 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938570 -0.379019 0.115171 2 8 0 -0.399526 -0.645913 -1.151231 3 1 0 1.198998 0.936544 0.883990 4 8 0 2.190337 -1.034790 -0.908932 5 1 0 2.489546 -1.872739 -0.552025 6 1 0 0.553846 -0.878987 -1.066085 7 6 0 -2.450608 -0.376347 -0.034497 8 1 0 -2.787923 -1.344724 -0.407906 9 1 0 -2.933001 -0.183571 0.926708 10 1 0 -2.748361 0.397720 -0.743765 11 6 0 -0.457773 -1.363239 1.176260 12 1 0 0.631632 -1.386535 1.214687 13 1 0 -0.835210 -1.083000 2.162859 14 1 0 -0.825320 -2.362952 0.937781 15 1 0 2.351771 -0.365421 -0.202012 16 8 0 2.179339 0.775361 0.972375 17 1 0 2.605871 1.609315 0.768806 18 7 0 -0.427597 0.968099 0.520035 19 8 0 -0.605610 1.889265 -0.554003 20 1 0 -0.323997 1.354802 -1.310369 21 1 0 -1.028879 1.338185 1.251576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401989 0.000000 3 H 2.625069 3.033409 0.000000 4 O 3.356915 2.630081 2.843146 0.000000 5 H 3.798464 3.195448 3.408772 0.958680 0.000000 6 H 1.967902 0.985135 2.741380 1.651386 2.235785 7 C 1.519430 2.350893 3.985840 4.768286 5.187692 8 H 2.150884 2.597173 4.771657 5.012998 5.305775 9 H 2.162070 3.309091 4.281343 5.508424 5.868897 10 H 2.148590 2.602349 4.303668 5.144910 5.712041 11 C 1.525046 2.436219 2.849441 3.386501 3.454453 12 H 2.165539 2.685028 2.414118 2.657638 2.609503 13 H 2.167787 3.371062 3.138800 4.311862 4.364434 14 H 2.150699 2.737425 3.871361 3.777374 3.667174 15 H 3.305621 2.923923 2.050219 0.986839 1.553544 16 O 3.433475 3.630464 0.997428 2.610763 3.071231 17 H 4.116282 4.219598 1.563707 3.158918 3.725967 18 N 1.496574 2.323564 1.667114 3.592643 4.210629 19 O 2.388256 2.612715 2.496419 4.061206 4.871619 20 H 2.327230 2.008454 2.703638 3.491873 4.348348 21 H 2.061156 3.179027 2.293440 4.545564 5.093361 6 7 8 9 10 6 H 0.000000 7 C 3.216141 0.000000 8 H 3.437663 1.091315 0.000000 9 H 4.075896 1.092602 1.774970 0.000000 10 H 3.555058 1.091283 1.774958 1.778334 0.000000 11 C 2.507186 2.532050 2.817716 2.753297 3.469044 12 H 2.337857 3.475794 3.785223 3.773151 4.294584 13 H 3.520962 2.817311 3.238892 2.595722 3.781685 14 H 2.849514 2.744720 2.588334 3.031855 3.761249 15 H 2.059832 4.805312 5.236208 5.407022 5.185289 16 O 3.087785 4.876129 5.574372 5.201698 5.231633 17 H 3.710698 5.491460 6.261311 5.823957 5.694176 18 N 2.625020 2.491509 3.432399 2.787253 2.703418 19 O 3.044632 2.967643 3.904167 3.450493 2.617652 20 H 2.412487 3.024434 3.764679 3.765369 2.667318 21 H 3.576650 2.571948 3.611941 2.459057 2.796870 11 12 13 14 15 11 C 0.000000 12 H 1.090332 0.000000 13 H 1.092872 1.772791 0.000000 14 H 1.091508 1.775606 1.771776 0.000000 15 H 3.284633 2.451242 4.032912 3.922138 0.000000 16 O 3.401402 2.669814 3.736076 4.344903 1.646300 17 H 4.288124 3.615460 4.586173 5.251717 2.215093 18 N 2.422122 2.673726 2.659328 3.380621 3.166151 19 O 3.687065 3.922996 4.033412 4.511657 3.735453 20 H 3.686321 3.847605 4.274053 4.373465 3.368584 21 H 2.762159 3.191044 2.594240 3.719990 4.055118 16 17 18 19 20 16 O 0.000000 17 H 0.958566 0.000000 18 N 2.652899 3.110462 0.000000 19 O 3.365495 3.484510 1.426111 0.000000 20 H 3.437058 3.601649 1.873673 0.968011 0.000000 21 H 3.269157 3.676681 1.016689 1.934673 2.657197 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0931220 1.3113694 1.1255067 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.8743623013 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.8602372124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.782589930 A.U. after 8 cycles Convg = 0.2623D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483322 0.000265785 -0.000180403 2 8 -0.001756583 -0.000307323 -0.000281607 3 1 0.000380201 0.000067248 0.000124773 4 8 0.003886999 -0.003055582 -0.001950734 5 1 0.000256885 -0.000169169 -0.000076012 6 1 -0.000141259 -0.000054136 0.000003283 7 6 -0.001638587 -0.000158372 -0.000199710 8 1 -0.000104718 -0.000020265 -0.000029637 9 1 -0.000138244 -0.000047783 -0.000010221 10 1 -0.000168947 -0.000011915 -0.000001480 11 6 -0.001159537 0.000333080 -0.000411478 12 1 -0.000094871 0.000033157 -0.000097219 13 1 -0.000040388 0.000030259 -0.000013638 14 1 -0.000100249 0.000023067 -0.000009638 15 1 0.000327406 -0.000179457 -0.000187246 16 8 0.005567880 0.002584404 0.003200409 17 1 0.000248544 0.000214498 0.000198158 18 7 -0.000808438 -0.000146925 -0.000409576 19 8 -0.003099266 0.000439848 0.000281454 20 1 0.000057906 0.000183968 0.000017442 21 1 0.000008590 -0.000024386 0.000033079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005567880 RMS 0.001244521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.72613 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939714 -0.378815 0.115027 2 8 0 -0.400537 -0.646097 -1.151394 3 1 0 1.202558 0.937157 0.885108 4 8 0 2.192598 -1.036545 -0.910046 5 1 0 2.491896 -1.874292 -0.552706 6 1 0 0.552556 -0.879471 -1.066051 7 6 0 -2.451874 -0.376460 -0.034655 8 1 0 -2.788892 -1.344900 -0.408178 9 1 0 -2.934268 -0.183996 0.926611 10 1 0 -2.749914 0.397618 -0.743784 11 6 0 -0.458689 -1.362987 1.175945 12 1 0 0.630749 -1.386261 1.213802 13 1 0 -0.835603 -1.082715 2.162734 14 1 0 -0.826285 -2.362738 0.937697 15 1 0 2.354781 -0.367082 -0.203725 16 8 0 2.182584 0.776848 0.974220 17 1 0 2.608202 1.611264 0.770585 18 7 0 -0.428115 0.967994 0.519751 19 8 0 -0.607445 1.889527 -0.553828 20 1 0 -0.323479 1.356503 -1.310250 21 1 0 -1.028747 1.337947 1.251908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402132 0.000000 3 H 2.629475 3.037095 0.000000 4 O 3.360768 2.633448 2.845744 0.000000 5 H 3.802403 3.198915 3.410857 0.958691 0.000000 6 H 1.967860 0.984954 2.744022 1.654916 2.239247 7 C 1.519552 2.351126 3.990793 4.772121 5.191603 8 H 2.150936 2.597102 4.776196 5.016194 5.309225 9 H 2.162145 3.309296 4.286262 5.512251 5.872711 10 H 2.148774 2.602895 4.308877 5.149068 5.716175 11 C 1.524967 2.435943 2.852190 3.389284 3.457690 12 H 2.165319 2.684315 2.415218 2.659399 2.612009 13 H 2.167814 3.370959 3.141069 4.314407 4.367202 14 H 2.150721 2.737228 3.874051 3.779761 3.670178 15 H 3.309900 2.927064 2.052855 0.986597 1.553148 16 O 3.438389 3.635316 0.997042 2.615139 3.075015 17 H 4.120423 4.224002 1.563129 3.163565 3.730110 18 N 1.496473 2.323527 1.671385 3.595919 4.213694 19 O 2.388126 2.613290 2.500731 4.065591 4.875679 20 H 2.328624 2.010368 2.706333 3.495352 4.351809 21 H 2.060995 3.179142 2.296497 4.548552 5.096081 6 7 8 9 10 6 H 0.000000 7 C 3.216115 0.000000 8 H 3.437252 1.091319 0.000000 9 H 4.075823 1.092602 1.774964 0.000000 10 H 3.555436 1.091278 1.774971 1.778336 0.000000 11 C 2.506581 2.532108 2.817733 2.753303 3.469121 12 H 2.336809 3.475760 3.785033 3.773230 4.294560 13 H 3.520418 2.817738 3.239393 2.596169 3.782039 14 H 2.848910 2.744688 2.588282 3.031606 3.761289 15 H 2.062562 4.809637 5.239781 5.411583 5.189831 16 O 3.092424 4.881204 5.579285 5.206503 5.236878 17 H 3.715194 5.495801 6.265542 5.828060 5.698742 18 N 2.624807 2.492093 3.432755 2.788086 2.704182 19 O 3.045541 2.967516 3.904029 3.450406 2.617641 20 H 2.413845 3.026610 3.766905 3.767348 2.669819 21 H 3.576366 2.572883 3.612709 2.460313 2.798110 11 12 13 14 15 11 C 0.000000 12 H 1.090344 0.000000 13 H 1.092872 1.772794 0.000000 14 H 1.091508 1.775581 1.771795 0.000000 15 H 3.287998 2.453649 4.036188 3.924878 0.000000 16 O 3.405277 2.672945 3.738983 4.348750 1.650994 17 H 4.291423 3.618276 4.588616 5.255123 2.219765 18 N 2.421776 2.673091 2.659106 3.380384 3.170230 19 O 3.686880 3.922808 4.033111 4.511573 3.740273 20 H 3.687149 3.847615 4.274772 4.374795 3.371679 21 H 2.761482 3.190092 2.593552 3.719515 4.058849 16 17 18 19 20 16 O 0.000000 17 H 0.958576 0.000000 18 N 2.656846 3.113830 0.000000 19 O 3.370052 3.488824 1.426168 0.000000 20 H 3.440226 3.604100 1.873711 0.967949 0.000000 21 H 3.271788 3.678828 1.016700 1.934533 2.657518 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0913832 1.3090783 1.1235865 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.6568078183 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.6426944084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.782708240 A.U. after 8 cycles Convg = 0.2601D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.83D-02 5.70D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.96D-03 1.73D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.14D-04 2.93D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.45D-06 2.01D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 8.10D-09 1.34D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.53D-11 8.42D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001387001 0.000250690 -0.000188569 2 8 -0.001638445 -0.000312063 -0.000265375 3 1 0.000361692 0.000064209 0.000110630 4 8 0.003696742 -0.002846220 -0.001788637 5 1 0.000238782 -0.000160414 -0.000068618 6 1 -0.000130683 -0.000046946 0.000005729 7 6 -0.001530872 -0.000120924 -0.000198736 8 1 -0.000104752 -0.000021908 -0.000029897 9 1 -0.000129635 -0.000041388 -0.000009289 10 1 -0.000161620 -0.000004841 -0.000005027 11 6 -0.001147763 0.000293412 -0.000378937 12 1 -0.000089343 0.000023291 -0.000092024 13 1 -0.000047743 0.000027329 -0.000002582 14 1 -0.000101398 0.000025392 -0.000013612 15 1 0.000304948 -0.000169213 -0.000172478 16 8 0.005338402 0.002408917 0.002994408 17 1 0.000245333 0.000201374 0.000178117 18 7 -0.000717341 -0.000160734 -0.000420297 19 8 -0.003073054 0.000434493 0.000290081 20 1 0.000052294 0.000181306 0.000016194 21 1 0.000021457 -0.000025763 0.000038919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005338402 RMS 0.001182890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.77238 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940839 -0.378612 0.114871 2 8 0 -0.401528 -0.646294 -1.151556 3 1 0 1.206137 0.937770 0.886150 4 8 0 2.194859 -1.038269 -0.911120 5 1 0 2.494187 -1.875834 -0.553349 6 1 0 0.551302 -0.879914 -1.066001 7 6 0 -2.453118 -0.376546 -0.034825 8 1 0 -2.789887 -1.345050 -0.408450 9 1 0 -2.935505 -0.184380 0.926509 10 1 0 -2.751454 0.397553 -0.743810 11 6 0 -0.459643 -1.362754 1.175643 12 1 0 0.629832 -1.386068 1.212940 13 1 0 -0.836063 -1.082477 2.162635 14 1 0 -0.827314 -2.362513 0.937561 15 1 0 2.357742 -0.368723 -0.205367 16 8 0 2.185860 0.778311 0.976035 17 1 0 2.610606 1.613156 0.772272 18 7 0 -0.428595 0.967877 0.519445 19 8 0 -0.609366 1.889798 -0.553640 20 1 0 -0.322982 1.358276 -1.310127 21 1 0 -1.028479 1.337679 1.252306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402265 0.000000 3 H 2.633863 3.040739 0.000000 4 O 3.364581 2.636793 2.848242 0.000000 5 H 3.806257 3.202309 3.412858 0.958703 0.000000 6 H 1.967802 0.984775 2.746576 1.658416 2.242648 7 C 1.519672 2.351356 3.995719 4.775926 5.195436 8 H 2.151012 2.597061 4.780739 5.019412 5.312642 9 H 2.162215 3.309495 4.291159 5.516035 5.876440 10 H 2.148975 2.603465 4.314062 5.153212 5.720254 11 C 1.524901 2.435682 2.855002 3.392087 3.460892 12 H 2.165116 2.683619 2.416432 2.661185 2.614473 13 H 2.167888 3.370895 3.143468 4.316991 4.369959 14 H 2.150713 2.736989 3.876781 3.782165 3.673151 15 H 3.314103 2.930168 2.055366 0.986361 1.552769 16 O 3.443300 3.640153 0.996676 2.619427 3.078728 17 H 4.124569 4.228378 1.562577 3.168076 3.734150 18 N 1.496364 2.323472 1.675628 3.599118 4.216661 19 O 2.387983 2.613898 2.505075 4.070018 4.879756 20 H 2.330052 2.012365 2.708997 3.498879 4.355298 21 H 2.060848 3.179272 2.299457 4.551423 5.098650 6 7 8 9 10 6 H 0.000000 7 C 3.216091 0.000000 8 H 3.436898 1.091334 0.000000 9 H 4.075743 1.092606 1.774958 0.000000 10 H 3.555830 1.091281 1.774996 1.778338 0.000000 11 C 2.506015 2.532150 2.817749 2.753276 3.469205 12 H 2.335793 3.475720 3.784847 3.773290 4.294562 13 H 3.519929 2.818161 3.239885 2.596583 3.782411 14 H 2.848322 2.744601 2.588179 3.031312 3.761288 15 H 2.065244 4.813888 5.243333 5.416049 5.194322 16 O 3.096998 4.886271 5.584221 5.211295 5.242128 17 H 3.719593 5.500147 6.269802 5.832175 5.703322 18 N 2.624532 2.492665 3.433121 2.788905 2.704950 19 O 3.046468 2.967306 3.903844 3.450214 2.617537 20 H 2.415256 3.028775 3.769166 3.769297 2.672298 21 H 3.576027 2.573882 3.613545 2.461616 2.799457 11 12 13 14 15 11 C 0.000000 12 H 1.090362 0.000000 13 H 1.092886 1.772832 0.000000 14 H 1.091505 1.775543 1.771828 0.000000 15 H 3.291343 2.456066 4.039463 3.927602 0.000000 16 O 3.409206 2.676169 3.742000 4.352639 1.655579 17 H 4.294785 3.621188 4.591195 5.258570 2.224312 18 N 2.421446 2.672500 2.658957 3.380132 3.174197 19 O 3.686723 3.922717 4.032859 4.511466 3.745122 20 H 3.688052 3.847745 4.275581 4.376153 3.374804 21 H 2.760759 3.189097 2.592851 3.718998 4.062402 16 17 18 19 20 16 O 0.000000 17 H 0.958590 0.000000 18 N 2.660786 3.117218 0.000000 19 O 3.374699 3.493249 1.426228 0.000000 20 H 3.443426 3.606562 1.873739 0.967886 0.000000 21 H 3.274323 3.680932 1.016710 1.934407 2.657859 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0896738 1.3067942 1.1216690 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.4405268484 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.4264251580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.782821394 A.U. after 8 cycles Convg = 0.2572D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336930 0.000233255 -0.000180049 2 8 -0.001548669 -0.000319214 -0.000256546 3 1 0.000356295 0.000059793 0.000100591 4 8 0.003576270 -0.002682683 -0.001667803 5 1 0.000227527 -0.000150065 -0.000062041 6 1 -0.000124793 -0.000044440 0.000003329 7 6 -0.001486519 -0.000094997 -0.000204022 8 1 -0.000092728 -0.000008449 -0.000024777 9 1 -0.000122396 -0.000037498 -0.000011530 10 1 -0.000149093 -0.000010905 -0.000000248 11 6 -0.001145619 0.000277802 -0.000358931 12 1 -0.000098232 0.000017454 -0.000080142 13 1 -0.000040936 0.000028988 -0.000022561 14 1 -0.000108715 0.000018922 -0.000004379 15 1 0.000301038 -0.000161787 -0.000160592 16 8 0.005174662 0.002286349 0.002836884 17 1 0.000240646 0.000179058 0.000163723 18 7 -0.000636568 -0.000168718 -0.000441265 19 8 -0.003054814 0.000429127 0.000318791 20 1 0.000039630 0.000177332 0.000013954 21 1 0.000029945 -0.000029324 0.000037612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174662 RMS 0.001140158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.81862 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941967 -0.378418 0.114715 2 8 0 -0.402505 -0.646502 -1.151720 3 1 0 1.209744 0.938370 0.887126 4 8 0 2.197136 -1.039950 -0.912160 5 1 0 2.496472 -1.877341 -0.553960 6 1 0 0.550064 -0.880352 -1.065957 7 6 0 -2.454372 -0.376617 -0.034997 8 1 0 -2.790835 -1.345173 -0.408717 9 1 0 -2.936744 -0.184742 0.926398 10 1 0 -2.752962 0.397478 -0.743846 11 6 0 -0.460631 -1.362525 1.175337 12 1 0 0.628857 -1.385926 1.212141 13 1 0 -0.836515 -1.082127 2.162468 14 1 0 -0.828454 -2.362305 0.937555 15 1 0 2.360784 -0.370342 -0.206969 16 8 0 2.189152 0.779745 0.977821 17 1 0 2.613079 1.614962 0.773866 18 7 0 -0.429038 0.967746 0.519115 19 8 0 -0.611331 1.890074 -0.553425 20 1 0 -0.322639 1.360058 -1.310019 21 1 0 -1.028140 1.337373 1.252714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402407 0.000000 3 H 2.638259 3.044349 0.000000 4 O 3.368391 2.640137 2.850636 0.000000 5 H 3.810086 3.205674 3.414766 0.958714 0.000000 6 H 1.967759 0.984595 2.749084 1.661918 2.246026 7 C 1.519798 2.351609 4.000655 4.779743 5.199264 8 H 2.151026 2.596982 4.785229 5.022596 5.316006 9 H 2.162285 3.309707 4.296078 5.519818 5.880152 10 H 2.149150 2.604017 4.319221 5.157324 5.724282 11 C 1.524817 2.435418 2.857855 3.394911 3.464096 12 H 2.164926 2.682963 2.417729 2.663053 2.616980 13 H 2.167861 3.370754 3.145804 4.319509 4.372660 14 H 2.150758 2.736875 3.879594 3.784741 3.676267 15 H 3.318389 2.933358 2.057830 0.986130 1.552373 16 O 3.448217 3.644971 0.996307 2.623621 3.082354 17 H 4.128728 4.232712 1.562035 3.172421 3.738034 18 N 1.496260 2.323401 1.679852 3.602247 4.219552 19 O 2.387842 2.614534 2.509431 4.074460 4.883836 20 H 2.331466 2.014379 2.711727 3.502513 4.358872 21 H 2.060681 3.179384 2.302386 4.554201 5.101112 6 7 8 9 10 6 H 0.000000 7 C 3.216094 0.000000 8 H 3.436514 1.091318 0.000000 9 H 4.075681 1.092602 1.774942 0.000000 10 H 3.556203 1.091259 1.774987 1.778334 0.000000 11 C 2.505473 2.532178 2.817690 2.753230 3.469244 12 H 2.334854 3.475681 3.784592 3.773328 4.294544 13 H 3.519382 2.818521 3.240301 2.596946 3.782679 14 H 2.847904 2.744527 2.588039 3.030972 3.761282 15 H 2.068014 4.818230 5.246921 5.420588 5.198863 16 O 3.101542 4.891348 5.589100 5.216099 5.247357 17 H 3.723919 5.504517 6.274009 5.836329 5.707899 18 N 2.624225 2.493256 3.433446 2.789749 2.705716 19 O 3.047423 2.967061 3.903589 3.449969 2.617381 20 H 2.416736 3.030842 3.771289 3.771142 2.674618 21 H 3.575649 2.574897 3.614346 2.462942 2.800833 11 12 13 14 15 11 C 0.000000 12 H 1.090361 0.000000 13 H 1.092859 1.772775 0.000000 14 H 1.091510 1.775519 1.771816 0.000000 15 H 3.294781 2.458629 4.042721 3.930533 0.000000 16 O 3.413163 2.679469 3.744945 4.356609 1.660086 17 H 4.298174 3.624162 4.593713 5.262090 2.228704 18 N 2.421113 2.671928 2.658689 3.379921 3.178173 19 O 3.686560 3.922686 4.032464 4.511418 3.750064 20 H 3.688969 3.847994 4.276272 4.377605 3.378130 21 H 2.759982 3.188047 2.591978 3.718443 4.065928 16 17 18 19 20 16 O 0.000000 17 H 0.958592 0.000000 18 N 2.664709 3.120619 0.000000 19 O 3.379386 3.497744 1.426276 0.000000 20 H 3.446747 3.609154 1.873755 0.967830 0.000000 21 H 3.276810 3.683046 1.016718 1.934256 2.658166 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0880106 1.3045106 1.1197520 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.2261041879 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.2120143735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.782929570 A.U. after 8 cycles Convg = 0.2713D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001257269 0.000218966 -0.000188921 2 8 -0.001460307 -0.000323225 -0.000247752 3 1 0.000336103 0.000057281 0.000088222 4 8 0.003432322 -0.002507365 -0.001533462 5 1 0.000213499 -0.000143774 -0.000057065 6 1 -0.000115544 -0.000038213 0.000006630 7 6 -0.001392762 -0.000061149 -0.000199155 8 1 -0.000095304 -0.000015755 -0.000027380 9 1 -0.000116843 -0.000031612 -0.000009916 10 1 -0.000144870 -0.000001126 -0.000007280 11 6 -0.001140927 0.000244876 -0.000337613 12 1 -0.000089736 0.000008651 -0.000077718 13 1 -0.000050680 0.000031758 -0.000004261 14 1 -0.000110416 0.000023083 -0.000005434 15 1 0.000283555 -0.000153057 -0.000149507 16 8 0.004987099 0.002137006 0.002667110 17 1 0.000239656 0.000171457 0.000146175 18 7 -0.000558419 -0.000183217 -0.000447427 19 8 -0.003029192 0.000420592 0.000327059 20 1 0.000030370 0.000175029 0.000013904 21 1 0.000039666 -0.000030206 0.000043791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987099 RMS 0.001090747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.86487 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943071 -0.378226 0.114545 2 8 0 -0.403464 -0.646724 -1.151885 3 1 0 1.213359 0.938964 0.888022 4 8 0 2.199415 -1.041596 -0.913158 5 1 0 2.498694 -1.878843 -0.554542 6 1 0 0.548862 -0.880737 -1.065892 7 6 0 -2.455597 -0.376657 -0.035182 8 1 0 -2.791824 -1.345276 -0.408987 9 1 0 -2.937952 -0.185053 0.926279 10 1 0 -2.754459 0.397451 -0.743902 11 6 0 -0.461659 -1.362314 1.175049 12 1 0 0.627860 -1.385871 1.211344 13 1 0 -0.837046 -1.081820 2.162357 14 1 0 -0.829664 -2.362077 0.937490 15 1 0 2.363771 -0.371941 -0.208496 16 8 0 2.192470 0.781151 0.979574 17 1 0 2.615621 1.616713 0.775360 18 7 0 -0.429440 0.967600 0.518764 19 8 0 -0.613384 1.890358 -0.553197 20 1 0 -0.322338 1.361909 -1.309913 21 1 0 -1.027657 1.337035 1.253199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402537 0.000000 3 H 2.642621 3.047908 0.000000 4 O 3.372158 2.643462 2.852924 0.000000 5 H 3.813826 3.208964 3.416593 0.958725 0.000000 6 H 1.967692 0.984420 2.751481 1.665391 2.249341 7 C 1.519920 2.351853 4.005547 4.783526 5.203008 8 H 2.151084 2.596948 4.789727 5.025821 5.319348 9 H 2.162356 3.309915 4.300961 5.523562 5.883780 10 H 2.149357 2.604598 4.324349 5.161432 5.728262 11 C 1.524748 2.435175 2.860761 3.397761 3.467272 12 H 2.164750 2.682315 2.419133 2.664923 2.619425 13 H 2.167907 3.370682 3.148279 4.322095 4.375379 14 H 2.150760 2.736708 3.882430 3.787332 3.679353 15 H 3.322588 2.936507 2.060162 0.985900 1.552000 16 O 3.453121 3.649769 0.995964 2.627715 3.085911 17 H 4.132886 4.237015 1.561530 3.176622 3.741820 18 N 1.496148 2.323313 1.684031 3.605295 4.222344 19 O 2.387686 2.615202 2.513812 4.078942 4.887934 20 H 2.332908 2.016473 2.714436 3.506207 4.362485 21 H 2.060536 3.179520 2.305205 4.556861 5.103425 6 7 8 9 10 6 H 0.000000 7 C 3.216090 0.000000 8 H 3.436205 1.091331 0.000000 9 H 4.075610 1.092605 1.774939 0.000000 10 H 3.556596 1.091259 1.775010 1.778338 0.000000 11 C 2.504972 2.532187 2.817646 2.753154 3.469305 12 H 2.333924 3.475636 3.784358 3.773360 4.294567 13 H 3.518915 2.818890 3.240737 2.597284 3.782996 14 H 2.847498 2.744384 2.587848 3.030584 3.761238 15 H 2.070723 4.822485 5.250499 5.425026 5.203355 16 O 3.106002 4.896404 5.594013 5.220883 5.252590 17 H 3.728131 5.508880 6.278258 5.840490 5.712489 18 N 2.623845 2.493832 3.433800 2.790576 2.706495 19 O 3.048384 2.966723 3.903298 3.449609 2.617126 20 H 2.418264 3.032878 3.773445 3.772941 2.676894 21 H 3.575208 2.575981 3.615238 2.464317 2.802335 11 12 13 14 15 11 C 0.000000 12 H 1.090378 0.000000 13 H 1.092872 1.772801 0.000000 14 H 1.091507 1.775486 1.771838 0.000000 15 H 3.298195 2.461176 4.045998 3.933440 0.000000 16 O 3.417170 2.682854 3.748013 4.360613 1.664474 17 H 4.301628 3.627229 4.596384 5.265648 2.232968 18 N 2.420795 2.671400 2.658507 3.379684 3.182028 19 O 3.686425 3.922750 4.032133 4.511334 3.755032 20 H 3.689965 3.848364 4.277077 4.379072 3.381499 21 H 2.759157 3.186959 2.591092 3.717836 4.069267 16 17 18 19 20 16 O 0.000000 17 H 0.958605 0.000000 18 N 2.668617 3.124034 0.000000 19 O 3.384160 3.502345 1.426330 0.000000 20 H 3.450114 3.611771 1.873769 0.967773 0.000000 21 H 3.279191 3.685109 1.016730 1.934129 2.658503 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0863801 1.3022347 1.1178402 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.0128775939 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.9987996611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.783032977 A.U. after 8 cycles Convg = 0.2569D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185814 0.000205084 -0.000186507 2 8 -0.001369287 -0.000327451 -0.000237925 3 1 0.000324363 0.000053336 0.000077598 4 8 0.003288955 -0.002344806 -0.001410102 5 1 0.000199648 -0.000134677 -0.000051328 6 1 -0.000108469 -0.000033577 0.000005980 7 6 -0.001318864 -0.000030067 -0.000204133 8 1 -0.000088895 -0.000007709 -0.000024346 9 1 -0.000108911 -0.000026540 -0.000011403 10 1 -0.000134382 -0.000001858 -0.000005480 11 6 -0.001130678 0.000221059 -0.000307806 12 1 -0.000092843 0.000001600 -0.000070649 13 1 -0.000049197 0.000029516 -0.000011685 14 1 -0.000114040 0.000020608 -0.000003723 15 1 0.000272451 -0.000145229 -0.000136779 16 8 0.004795118 0.002008148 0.002502467 17 1 0.000233108 0.000154970 0.000131323 18 7 -0.000482599 -0.000190745 -0.000455386 19 8 -0.002999668 0.000409378 0.000341369 20 1 0.000020514 0.000171680 0.000013842 21 1 0.000049489 -0.000032722 0.000044674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004795118 RMS 0.001043340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.91111 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944159 -0.378038 0.114369 2 8 0 -0.404405 -0.646958 -1.152051 3 1 0 1.216988 0.939543 0.888840 4 8 0 2.201701 -1.043206 -0.914117 5 1 0 2.500870 -1.880326 -0.555089 6 1 0 0.547689 -0.881092 -1.065826 7 6 0 -2.456808 -0.376670 -0.035376 8 1 0 -2.792804 -1.345345 -0.409256 9 1 0 -2.939140 -0.185322 0.926149 10 1 0 -2.755924 0.397444 -0.743970 11 6 0 -0.462724 -1.362118 1.174769 12 1 0 0.626818 -1.385892 1.210580 13 1 0 -0.837610 -1.081489 2.162230 14 1 0 -0.830966 -2.361850 0.937454 15 1 0 2.366774 -0.373525 -0.209965 16 8 0 2.195804 0.782532 0.981294 17 1 0 2.618216 1.618398 0.776753 18 7 0 -0.429800 0.967441 0.518392 19 8 0 -0.615504 1.890647 -0.552947 20 1 0 -0.322142 1.363795 -1.309812 21 1 0 -1.027061 1.336662 1.253728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402666 0.000000 3 H 2.646957 3.051416 0.000000 4 O 3.375895 2.646774 2.855102 0.000000 5 H 3.817495 3.212193 3.418325 0.958735 0.000000 6 H 1.967621 0.984244 2.753796 1.668847 2.252607 7 C 1.520043 2.352100 4.010408 4.787292 5.206693 8 H 2.151129 2.596909 4.794184 5.029041 5.322636 9 H 2.162423 3.310120 4.305823 5.527276 5.887343 10 H 2.149561 2.605177 4.329431 5.165508 5.732172 11 C 1.524677 2.434942 2.863709 3.400634 3.470423 12 H 2.164583 2.681692 2.420634 2.666839 2.621855 13 H 2.167932 3.370599 3.150788 4.324671 4.378059 14 H 2.150765 2.736574 3.885315 3.790014 3.682482 15 H 3.326785 2.939682 2.062409 0.985673 1.551625 16 O 3.458013 3.654544 0.995631 2.631718 3.089393 17 H 4.137031 4.241269 1.561040 3.180671 3.745483 18 N 1.496033 2.323211 1.688171 3.608266 4.225040 19 O 2.387521 2.615898 2.518208 4.083451 4.892036 20 H 2.334347 2.018608 2.717164 3.509987 4.366156 21 H 2.060389 3.179656 2.307943 4.559410 5.105597 6 7 8 9 10 6 H 0.000000 7 C 3.216095 0.000000 8 H 3.435914 1.091335 0.000000 9 H 4.075540 1.092606 1.774929 0.000000 10 H 3.556980 1.091251 1.775024 1.778336 0.000000 11 C 2.504512 2.532179 2.817568 2.753052 3.469349 12 H 2.333047 3.475584 3.784089 3.773371 4.294590 13 H 3.518459 2.819228 3.241133 2.597584 3.783275 14 H 2.847185 2.744212 2.587608 3.030148 3.761164 15 H 2.073450 4.826742 5.254084 5.429448 5.207840 16 O 3.110406 4.901445 5.598902 5.225651 5.257798 17 H 3.732242 5.513231 6.282478 5.844650 5.717054 18 N 2.623415 2.494405 3.434138 2.791400 2.707270 19 O 3.049360 2.966312 3.902939 3.449153 2.616781 20 H 2.419845 3.034831 3.775528 3.774647 2.679049 21 H 3.574716 2.577105 3.616148 2.465723 2.803907 11 12 13 14 15 11 C 0.000000 12 H 1.090390 0.000000 13 H 1.092873 1.772807 0.000000 14 H 1.091506 1.775451 1.771848 0.000000 15 H 3.301646 2.463795 4.049271 3.936439 0.000000 16 O 3.421217 2.686327 3.751104 4.364676 1.668771 17 H 4.305123 3.630377 4.599094 5.269256 2.237095 18 N 2.420487 2.670908 2.658313 3.379457 3.185832 19 O 3.686301 3.922894 4.031762 4.511258 3.760065 20 H 3.691003 3.848854 4.277872 4.380586 3.384999 21 H 2.758282 3.185824 2.590120 3.717186 4.072499 16 17 18 19 20 16 O 0.000000 17 H 0.958615 0.000000 18 N 2.672502 3.127443 0.000000 19 O 3.388992 3.507016 1.426380 0.000000 20 H 3.453562 3.614455 1.873770 0.967718 0.000000 21 H 3.281484 3.687129 1.016741 1.933999 2.658831 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0847883 1.2999672 1.1159340 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.8016582668 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.7875922768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.783131791 A.U. after 8 cycles Convg = 0.2601D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115001 0.000191437 -0.000185379 2 8 -0.001284492 -0.000330277 -0.000229498 3 1 0.000311385 0.000049365 0.000067516 4 8 0.003149738 -0.002189847 -0.001292564 5 1 0.000186755 -0.000127761 -0.000046197 6 1 -0.000100303 -0.000029063 0.000005907 7 6 -0.001242515 0.000002107 -0.000206215 8 1 -0.000084940 -0.000004446 -0.000023326 9 1 -0.000101685 -0.000021192 -0.000011897 10 1 -0.000125324 0.000000589 -0.000006472 11 6 -0.001119726 0.000195014 -0.000283186 12 1 -0.000091842 -0.000005156 -0.000065053 13 1 -0.000050678 0.000028987 -0.000010939 14 1 -0.000116773 0.000019877 -0.000002692 15 1 0.000259897 -0.000137633 -0.000125527 16 8 0.004606024 0.001883968 0.002346736 17 1 0.000227378 0.000142543 0.000116644 18 7 -0.000408461 -0.000199542 -0.000461070 19 8 -0.002967917 0.000397871 0.000353592 20 1 0.000010611 0.000167656 0.000012590 21 1 0.000057867 -0.000034498 0.000047029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606024 RMS 0.000997698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.95736 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945230 -0.377854 0.114187 2 8 0 -0.405329 -0.647204 -1.152218 3 1 0 1.220627 0.940105 0.889581 4 8 0 2.203989 -1.044778 -0.915037 5 1 0 2.502999 -1.881794 -0.555605 6 1 0 0.546549 -0.881410 -1.065758 7 6 0 -2.458001 -0.376652 -0.035581 8 1 0 -2.793785 -1.345380 -0.409526 9 1 0 -2.940300 -0.185540 0.926007 10 1 0 -2.757352 0.397469 -0.744055 11 6 0 -0.463826 -1.361937 1.174500 12 1 0 0.625737 -1.385992 1.209846 13 1 0 -0.838215 -1.081150 2.162105 14 1 0 -0.832357 -2.361620 0.937429 15 1 0 2.369772 -0.375093 -0.211369 16 8 0 2.199154 0.783886 0.982982 17 1 0 2.620860 1.620022 0.778042 18 7 0 -0.430116 0.967268 0.517999 19 8 0 -0.617697 1.890940 -0.552677 20 1 0 -0.322059 1.365718 -1.309720 21 1 0 -1.026341 1.336251 1.254307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402792 0.000000 3 H 2.651261 3.054869 0.000000 4 O 3.379596 2.650068 2.857168 0.000000 5 H 3.821090 3.215358 3.419964 0.958745 0.000000 6 H 1.967547 0.984072 2.756020 1.672279 2.255819 7 C 1.520167 2.352347 4.015230 4.791032 5.210316 8 H 2.151171 2.596876 4.798606 5.032261 5.325879 9 H 2.162485 3.310322 4.310652 5.530953 5.890836 10 H 2.149765 2.605753 4.334459 5.169547 5.736012 11 C 1.524609 2.434724 2.866698 3.403527 3.473552 12 H 2.164428 2.681091 2.422228 2.668788 2.624261 13 H 2.167959 3.370525 3.153350 4.327254 4.380717 14 H 2.150766 2.736458 3.888241 3.792769 3.685645 15 H 3.330950 2.942860 2.064551 0.985449 1.551256 16 O 3.462888 3.659294 0.995311 2.635624 3.092801 17 H 4.141160 4.245473 1.560571 3.184565 3.749029 18 N 1.495914 2.323092 1.692265 3.611153 4.227639 19 O 2.387344 2.616624 2.522624 4.087990 4.896148 20 H 2.335786 2.020790 2.719918 3.513856 4.369894 21 H 2.060245 3.179798 2.310589 4.561840 5.107625 6 7 8 9 10 6 H 0.000000 7 C 3.216110 0.000000 8 H 3.435657 1.091338 0.000000 9 H 4.075472 1.092606 1.774920 0.000000 10 H 3.557356 1.091242 1.775037 1.778335 0.000000 11 C 2.504101 2.532156 2.817466 2.752922 3.469383 12 H 2.332219 3.475528 3.783800 3.773363 4.294619 13 H 3.518034 2.819548 3.241505 2.597849 3.783539 14 H 2.846956 2.744005 2.587321 3.029666 3.761059 15 H 2.076169 4.830972 5.257665 5.433822 5.212293 16 O 3.114747 4.906466 5.603774 5.230394 5.262977 17 H 3.736245 5.517564 6.286677 5.848799 5.721589 18 N 2.622931 2.494973 3.434468 2.792215 2.708039 19 O 3.050351 2.965818 3.902514 3.448588 2.616334 20 H 2.421482 3.036697 3.777543 3.776250 2.681070 21 H 3.574172 2.578274 3.617090 2.467158 2.805559 11 12 13 14 15 11 C 0.000000 12 H 1.090402 0.000000 13 H 1.092873 1.772817 0.000000 14 H 1.091505 1.775416 1.771855 0.000000 15 H 3.305113 2.466460 4.052539 3.939499 0.000000 16 O 3.425303 2.689884 3.754237 4.368792 1.672967 17 H 4.308660 3.633605 4.601864 5.272910 2.241085 18 N 2.420191 2.670451 2.658128 3.379233 3.189558 19 O 3.686194 3.923123 4.031375 4.511182 3.765152 20 H 3.692093 3.849472 4.278686 4.382138 3.388621 21 H 2.757356 3.184642 2.589076 3.716489 4.075597 16 17 18 19 20 16 O 0.000000 17 H 0.958624 0.000000 18 N 2.676359 3.130840 0.000000 19 O 3.393887 3.511761 1.426430 0.000000 20 H 3.457098 3.617208 1.873765 0.967665 0.000000 21 H 3.283678 3.689096 1.016752 1.933872 2.659158 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0832350 1.2977097 1.1140353 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.5924029109 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.5783488995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.783226197 A.U. after 8 cycles Convg = 0.2620D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045827 0.000178956 -0.000183426 2 8 -0.001203378 -0.000333170 -0.000222015 3 1 0.000298931 0.000045600 0.000058423 4 8 0.003013435 -0.002042984 -0.001180454 5 1 0.000174143 -0.000120800 -0.000041538 6 1 -0.000093208 -0.000024992 0.000005739 7 6 -0.001164979 0.000034148 -0.000208124 8 1 -0.000081223 -0.000001275 -0.000022352 9 1 -0.000095327 -0.000015924 -0.000012338 10 1 -0.000116899 0.000003369 -0.000007790 11 6 -0.001106448 0.000169653 -0.000260082 12 1 -0.000090689 -0.000010996 -0.000059906 13 1 -0.000051672 0.000028522 -0.000010541 14 1 -0.000118871 0.000019230 -0.000001545 15 1 0.000248390 -0.000130295 -0.000114526 16 8 0.004418266 0.001765278 0.002196851 17 1 0.000221093 0.000131215 0.000102717 18 7 -0.000339923 -0.000207052 -0.000464888 19 8 -0.002932745 0.000384293 0.000365269 20 1 0.000000981 0.000163494 0.000011797 21 1 0.000065951 -0.000036268 0.000048730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418266 RMS 0.000953463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.00360 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946280 -0.377675 0.113998 2 8 0 -0.406234 -0.647464 -1.152388 3 1 0 1.224274 0.940647 0.890249 4 8 0 2.206281 -1.046313 -0.915914 5 1 0 2.505074 -1.883248 -0.556089 6 1 0 0.545440 -0.881694 -1.065690 7 6 0 -2.459170 -0.376600 -0.035798 8 1 0 -2.794764 -1.345376 -0.409796 9 1 0 -2.941436 -0.185705 0.925850 10 1 0 -2.758741 0.397526 -0.744158 11 6 0 -0.464965 -1.361773 1.174241 12 1 0 0.624620 -1.386164 1.209138 13 1 0 -0.838859 -1.080800 2.161981 14 1 0 -0.833834 -2.361388 0.937416 15 1 0 2.372771 -0.376646 -0.212706 16 8 0 2.202516 0.785214 0.984634 17 1 0 2.623547 1.621585 0.779226 18 7 0 -0.430387 0.967079 0.517584 19 8 0 -0.619966 1.891236 -0.552386 20 1 0 -0.322084 1.367677 -1.309636 21 1 0 -1.025498 1.335802 1.254938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402915 0.000000 3 H 2.655531 3.058271 0.000000 4 O 3.383258 2.653344 2.859121 0.000000 5 H 3.824606 3.218455 3.421509 0.958755 0.000000 6 H 1.967467 0.983903 2.758159 1.675686 2.258975 7 C 1.520288 2.352591 4.020008 4.794742 5.213867 8 H 2.151210 2.596844 4.802988 5.035479 5.329071 9 H 2.162546 3.310520 4.315446 5.534594 5.894257 10 H 2.149973 2.606328 4.339433 5.173550 5.739778 11 C 1.524542 2.434521 2.869725 3.406438 3.476652 12 H 2.164279 2.680512 2.423907 2.670766 2.626638 13 H 2.167985 3.370458 3.155957 4.329838 4.383345 14 H 2.150762 2.736359 3.891205 3.795597 3.688832 15 H 3.335091 2.946050 2.066595 0.985227 1.550892 16 O 3.467742 3.664016 0.995000 2.639429 3.096137 17 H 4.145266 4.249623 1.560118 3.188305 3.752460 18 N 1.495791 2.322960 1.696314 3.613956 4.230139 19 O 2.387154 2.617381 2.527060 4.092556 4.900267 20 H 2.337223 2.023019 2.722696 3.517812 4.373691 21 H 2.060103 3.179946 2.313141 4.564150 5.109505 6 7 8 9 10 6 H 0.000000 7 C 3.216128 0.000000 8 H 3.435428 1.091342 0.000000 9 H 4.075407 1.092606 1.774909 0.000000 10 H 3.557724 1.091232 1.775050 1.778331 0.000000 11 C 2.503734 2.532116 2.817341 2.752770 3.469409 12 H 2.331437 3.475463 3.783490 3.773342 4.294653 13 H 3.517639 2.819847 3.241853 2.598085 3.783786 14 H 2.846810 2.743765 2.586988 3.029145 3.760926 15 H 2.078892 4.835178 5.261245 5.438158 5.216723 16 O 3.119025 4.911457 5.608624 5.235111 5.268121 17 H 3.740140 5.521867 6.290845 5.852933 5.726084 18 N 2.622396 2.495529 3.434788 2.793020 2.708804 19 O 3.051359 2.965234 3.902017 3.447910 2.615780 20 H 2.423176 3.038470 3.779487 3.777750 2.682957 21 H 3.573577 2.579483 3.618060 2.468623 2.807290 11 12 13 14 15 11 C 0.000000 12 H 1.090416 0.000000 13 H 1.092874 1.772830 0.000000 14 H 1.091504 1.775383 1.771861 0.000000 15 H 3.308602 2.469170 4.055803 3.942626 0.000000 16 O 3.429426 2.693518 3.757408 4.372958 1.677060 17 H 4.312235 3.636907 4.604688 5.276608 2.244938 18 N 2.419907 2.670026 2.657950 3.379013 3.193214 19 O 3.686100 3.923430 4.030967 4.511104 3.770297 20 H 3.693232 3.850209 4.279512 4.383727 3.392368 21 H 2.756379 3.183408 2.587958 3.715747 4.078565 16 17 18 19 20 16 O 0.000000 17 H 0.958632 0.000000 18 N 2.680185 3.134222 0.000000 19 O 3.398840 3.516571 1.426478 0.000000 20 H 3.460715 3.620022 1.873751 0.967613 0.000000 21 H 3.285771 3.691003 1.016762 1.933748 2.659483 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0817228 1.2954644 1.1121456 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.3853894869 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.3713474820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.783316368 A.U. after 8 cycles Convg = 0.2662D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979077 0.000166213 -0.000180694 2 8 -0.001126304 -0.000334993 -0.000214983 3 1 0.000286247 0.000041663 0.000049858 4 8 0.002881240 -0.001906355 -0.001076313 5 1 0.000162082 -0.000114370 -0.000037271 6 1 -0.000085964 -0.000021284 0.000005360 7 6 -0.001090517 0.000066287 -0.000209981 8 1 -0.000077419 0.000001837 -0.000021516 9 1 -0.000088617 -0.000010748 -0.000012959 10 1 -0.000108037 0.000005947 -0.000008902 11 6 -0.001090416 0.000145902 -0.000238212 12 1 -0.000089581 -0.000016640 -0.000055096 13 1 -0.000052601 0.000027953 -0.000009775 14 1 -0.000120441 0.000018659 -0.000000476 15 1 0.000237141 -0.000122753 -0.000103635 16 8 0.004233303 0.001654574 0.002054812 17 1 0.000214458 0.000120898 0.000089732 18 7 -0.000275171 -0.000214054 -0.000466697 19 8 -0.002894520 0.000369833 0.000375961 20 1 -0.000008508 0.000159279 0.000010434 21 1 0.000072701 -0.000037850 0.000050353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233303 RMS 0.000911111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.04984 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947307 -0.377501 0.113804 2 8 0 -0.407120 -0.647738 -1.152561 3 1 0 1.227925 0.941167 0.890842 4 8 0 2.208574 -1.047812 -0.916750 5 1 0 2.507095 -1.884691 -0.556543 6 1 0 0.544367 -0.881945 -1.065624 7 6 0 -2.460313 -0.376511 -0.036027 8 1 0 -2.795742 -1.345332 -0.410069 9 1 0 -2.942541 -0.185810 0.925679 10 1 0 -2.760082 0.397621 -0.744280 11 6 0 -0.466139 -1.361627 1.173994 12 1 0 0.623466 -1.386414 1.208457 13 1 0 -0.839542 -1.080441 2.161860 14 1 0 -0.835399 -2.361155 0.937416 15 1 0 2.375766 -0.378183 -0.213977 16 8 0 2.205887 0.786518 0.986252 17 1 0 2.626269 1.623093 0.780303 18 7 0 -0.430613 0.966876 0.517149 19 8 0 -0.622307 1.891533 -0.552072 20 1 0 -0.322233 1.369672 -1.309564 21 1 0 -1.024535 1.335313 1.255619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403036 0.000000 3 H 2.659757 3.061615 0.000000 4 O 3.386878 2.656600 2.860961 0.000000 5 H 3.828039 3.221481 3.422962 0.958765 0.000000 6 H 1.967385 0.983737 2.760208 1.679066 2.262071 7 C 1.520407 2.352831 4.024731 4.798420 5.217345 8 H 2.151244 2.596815 4.807322 5.038693 5.332208 9 H 2.162601 3.310712 4.320194 5.538193 5.897602 10 H 2.150180 2.606894 4.344337 5.177506 5.743461 11 C 1.524477 2.434333 2.872784 3.409366 3.479723 12 H 2.164139 2.679955 2.425672 2.672775 2.628985 13 H 2.168011 3.370401 3.158608 4.332426 4.385945 14 H 2.150754 2.736279 3.894201 3.798496 3.692045 15 H 3.339199 2.949246 2.068537 0.985011 1.550537 16 O 3.472569 3.668708 0.994701 2.643140 3.099403 17 H 4.149343 4.253714 1.559682 3.191894 3.755783 18 N 1.495664 2.322813 1.700310 3.616675 4.232537 19 O 2.386951 2.618165 2.531513 4.097149 4.904391 20 H 2.338655 2.025290 2.725507 3.521863 4.377558 21 H 2.059961 3.180098 2.315597 4.566341 5.111239 6 7 8 9 10 6 H 0.000000 7 C 3.216153 0.000000 8 H 3.435230 1.091345 0.000000 9 H 4.075343 1.092607 1.774899 0.000000 10 H 3.558080 1.091221 1.775064 1.778327 0.000000 11 C 2.503418 2.532062 2.817193 2.752594 3.469424 12 H 2.330706 3.475391 3.783160 3.773303 4.294690 13 H 3.517280 2.820128 3.242176 2.598290 3.784018 14 H 2.846749 2.743492 2.586612 3.028582 3.760764 15 H 2.081610 4.839352 5.264819 5.442445 5.221113 16 O 3.123238 4.916413 5.613447 5.239790 5.273218 17 H 3.743926 5.526132 6.294977 5.857039 5.730525 18 N 2.621811 2.496072 3.435095 2.793808 2.709554 19 O 3.052384 2.964556 3.901445 3.447113 2.615110 20 H 2.424930 3.040138 3.781347 3.779133 2.684686 21 H 3.572934 2.580726 3.619053 2.470105 2.809090 11 12 13 14 15 11 C 0.000000 12 H 1.090431 0.000000 13 H 1.092875 1.772848 0.000000 14 H 1.091502 1.775350 1.771866 0.000000 15 H 3.312106 2.471923 4.059060 3.945815 0.000000 16 O 3.433583 2.697233 3.760615 4.377173 1.681052 17 H 4.315847 3.640284 4.607564 5.280346 2.248655 18 N 2.419635 2.669637 2.657782 3.378796 3.196793 19 O 3.686020 3.923819 4.030540 4.511024 3.775495 20 H 3.694423 3.851076 4.280356 4.385354 3.396249 21 H 2.755351 3.182127 2.586767 3.714956 4.081400 16 17 18 19 20 16 O 0.000000 17 H 0.958642 0.000000 18 N 2.683974 3.137578 0.000000 19 O 3.403848 3.521439 1.426524 0.000000 20 H 3.464424 3.622904 1.873732 0.967562 0.000000 21 H 3.287759 3.692846 1.016773 1.933627 2.659806 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0802500 1.2932334 1.1102668 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.1807145383 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.1666845546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00695 SCF Done: E(RwB97XD) = -477.783402464 A.U. after 8 cycles Convg = 0.2715D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914264 0.000154078 -0.000177673 2 8 -0.001051844 -0.000335647 -0.000207463 3 1 0.000274713 0.000038132 0.000042271 4 8 0.002750737 -0.001776778 -0.000976524 5 1 0.000150638 -0.000108209 -0.000033207 6 1 -0.000078831 -0.000017708 0.000005158 7 6 -0.001017558 0.000097284 -0.000211885 8 1 -0.000073985 0.000005048 -0.000020702 9 1 -0.000082545 -0.000005534 -0.000013520 10 1 -0.000099623 0.000008536 -0.000010108 11 6 -0.001071858 0.000123481 -0.000217854 12 1 -0.000087419 -0.000021015 -0.000050907 13 1 -0.000053184 0.000027319 -0.000009135 14 1 -0.000121482 0.000017755 0.000000551 15 1 0.000226086 -0.000115688 -0.000093626 16 8 0.004051306 0.001548791 0.001918292 17 1 0.000207406 0.000110918 0.000077657 18 7 -0.000216277 -0.000220940 -0.000467939 19 8 -0.002853542 0.000354813 0.000385741 20 1 -0.000017528 0.000154748 0.000009357 21 1 0.000079054 -0.000039386 0.000051512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051306 RMS 0.000870121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.09609 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948312 -0.377332 0.113604 2 8 0 -0.407985 -0.648025 -1.152735 3 1 0 1.231582 0.941667 0.891363 4 8 0 2.210866 -1.049274 -0.917542 5 1 0 2.509061 -1.886119 -0.556964 6 1 0 0.543331 -0.882160 -1.065558 7 6 0 -2.461430 -0.376383 -0.036269 8 1 0 -2.796721 -1.345242 -0.410344 9 1 0 -2.943616 -0.185850 0.925492 10 1 0 -2.761374 0.397754 -0.744425 11 6 0 -0.467344 -1.361499 1.173757 12 1 0 0.622281 -1.386731 1.207799 13 1 0 -0.840262 -1.080075 2.161740 14 1 0 -0.837043 -2.360921 0.937428 15 1 0 2.378754 -0.379702 -0.215178 16 8 0 2.209265 0.787794 0.987832 17 1 0 2.629027 1.624541 0.781274 18 7 0 -0.430794 0.966656 0.516692 19 8 0 -0.624725 1.891832 -0.551736 20 1 0 -0.322507 1.371700 -1.309503 21 1 0 -1.023449 1.334783 1.256349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403154 0.000000 3 H 2.663945 3.064904 0.000000 4 O 3.390453 2.659830 2.862688 0.000000 5 H 3.831387 3.224435 3.424322 0.958774 0.000000 6 H 1.967301 0.983576 2.762168 1.682411 2.265104 7 C 1.520523 2.353066 4.029404 4.802059 5.220748 8 H 2.151276 2.596790 4.811613 5.041902 5.335295 9 H 2.162653 3.310900 4.324898 5.541747 5.900871 10 H 2.150388 2.607452 4.349176 5.181411 5.747060 11 C 1.524413 2.434159 2.875877 3.412304 3.482759 12 H 2.164003 2.679413 2.427512 2.674799 2.631295 13 H 2.168037 3.370352 3.161303 4.335009 4.388511 14 H 2.150742 2.736218 3.897232 3.801458 3.695275 15 H 3.343272 2.952444 2.070375 0.984799 1.550191 16 O 3.477368 3.673364 0.994409 2.646748 3.102594 17 H 4.153388 4.257745 1.559260 3.195329 3.758991 18 N 1.495530 2.322649 1.704258 3.619305 4.234833 19 O 2.386733 2.618978 2.535986 4.101767 4.908519 20 H 2.340081 2.027602 2.728357 3.526008 4.381493 21 H 2.059818 3.180253 2.317956 4.568405 5.112822 6 7 8 9 10 6 H 0.000000 7 C 3.216184 0.000000 8 H 3.435069 1.091348 0.000000 9 H 4.075283 1.092607 1.774887 0.000000 10 H 3.558423 1.091210 1.775076 1.778322 0.000000 11 C 2.503150 2.531994 2.817026 2.752401 3.469432 12 H 2.330016 3.475311 3.782815 3.773253 4.294727 13 H 3.516952 2.820393 3.242478 2.598471 3.784237 14 H 2.846774 2.743194 2.586200 3.027990 3.760580 15 H 2.084319 4.843491 5.268387 5.446681 5.225462 16 O 3.127378 4.921330 5.618242 5.244432 5.278267 17 H 3.747595 5.530356 6.299073 5.861115 5.734910 18 N 2.621174 2.496598 3.435387 2.794577 2.710289 19 O 3.053424 2.963780 3.900796 3.446190 2.614320 20 H 2.426741 3.041695 3.783120 3.780394 2.686253 21 H 3.572238 2.582003 3.620069 2.471606 2.810962 11 12 13 14 15 11 C 0.000000 12 H 1.090449 0.000000 13 H 1.092876 1.772872 0.000000 14 H 1.091501 1.775324 1.771868 0.000000 15 H 3.315620 2.474705 4.062306 3.949061 0.000000 16 O 3.437771 2.701012 3.763856 4.381432 1.684935 17 H 4.319490 3.643722 4.610488 5.284121 2.252231 18 N 2.419374 2.669274 2.657622 3.378583 3.200293 19 O 3.685954 3.924279 4.030092 4.510942 3.780744 20 H 3.695664 3.852061 4.281215 4.387016 3.400260 21 H 2.754271 3.180790 2.585504 3.714120 4.084095 16 17 18 19 20 16 O 0.000000 17 H 0.958651 0.000000 18 N 2.687727 3.140911 0.000000 19 O 3.408911 3.526367 1.426569 0.000000 20 H 3.468222 3.625856 1.873706 0.967513 0.000000 21 H 3.289641 3.694623 1.016784 1.933509 2.660127 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0788215 1.2910185 1.1084003 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9786841994 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9646662414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783484638 A.U. after 8 cycles Convg = 0.2786D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853789 0.000142538 -0.000173745 2 8 -0.000979399 -0.000337897 -0.000202132 3 1 0.000262511 0.000034790 0.000035246 4 8 0.002623444 -0.001654482 -0.000882110 5 1 0.000139876 -0.000102505 -0.000029318 6 1 -0.000072552 -0.000014095 0.000004939 7 6 -0.000947665 0.000127174 -0.000214267 8 1 -0.000070685 0.000008129 -0.000019886 9 1 -0.000076550 -0.000000472 -0.000014123 10 1 -0.000091333 0.000011047 -0.000011272 11 6 -0.001049676 0.000103269 -0.000198816 12 1 -0.000085914 -0.000024871 -0.000047054 13 1 -0.000053048 0.000026645 -0.000008877 14 1 -0.000121728 0.000017070 0.000001465 15 1 0.000215223 -0.000109121 -0.000084131 16 8 0.003875601 0.001448333 0.001788258 17 1 0.000199673 0.000101575 0.000066044 18 7 -0.000163171 -0.000225612 -0.000465317 19 8 -0.002808896 0.000338694 0.000394933 20 1 -0.000026455 0.000150552 0.000007927 21 1 0.000084531 -0.000040760 0.000052235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875601 RMS 0.000830814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.14233 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949294 -0.377169 0.113399 2 8 0 -0.408828 -0.648328 -1.152913 3 1 0 1.235240 0.942142 0.891816 4 8 0 2.213154 -1.050700 -0.918290 5 1 0 2.510972 -1.887536 -0.557353 6 1 0 0.542335 -0.882335 -1.065492 7 6 0 -2.462519 -0.376214 -0.036526 8 1 0 -2.797702 -1.345106 -0.410621 9 1 0 -2.944661 -0.185822 0.925286 10 1 0 -2.762611 0.397928 -0.744594 11 6 0 -0.468579 -1.361386 1.173530 12 1 0 0.621066 -1.387113 1.207160 13 1 0 -0.841012 -1.079700 2.161622 14 1 0 -0.838766 -2.360686 0.937454 15 1 0 2.381733 -0.381205 -0.216308 16 8 0 2.212650 0.789044 0.989374 17 1 0 2.631806 1.625934 0.782127 18 7 0 -0.430933 0.966421 0.516218 19 8 0 -0.627216 1.892131 -0.551376 20 1 0 -0.322919 1.373761 -1.309456 21 1 0 -1.022246 1.334213 1.257128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403273 0.000000 3 H 2.668089 3.068137 0.000000 4 O 3.393980 2.663033 2.864300 0.000000 5 H 3.834652 3.227315 3.425588 0.958783 0.000000 6 H 1.967214 0.983419 2.764034 1.685720 2.268075 7 C 1.520635 2.353298 4.034018 4.805659 5.224076 8 H 2.151305 2.596770 4.815855 5.045104 5.338331 9 H 2.162698 3.311082 4.329548 5.545253 5.904064 10 H 2.150592 2.608001 4.353942 5.185261 5.750572 11 C 1.524351 2.434000 2.878993 3.415249 3.485758 12 H 2.163869 2.678886 2.429419 2.676836 2.633566 13 H 2.168062 3.370312 3.164028 4.337583 4.391039 14 H 2.150726 2.736175 3.900289 3.804479 3.698522 15 H 3.347306 2.955641 2.072107 0.984592 1.549854 16 O 3.482136 3.677986 0.994127 2.650253 3.105711 17 H 4.157391 4.261702 1.558847 3.198603 3.762084 18 N 1.495391 2.322477 1.708155 3.621848 4.237030 19 O 2.386500 2.619822 2.540477 4.106407 4.912651 20 H 2.341499 2.029958 2.731254 3.530253 4.385505 21 H 2.059676 3.180416 2.320219 4.570346 5.114258 6 7 8 9 10 6 H 0.000000 7 C 3.216221 0.000000 8 H 3.434946 1.091351 0.000000 9 H 4.075226 1.092607 1.774876 0.000000 10 H 3.558752 1.091197 1.775088 1.778315 0.000000 11 C 2.502929 2.531915 2.816844 2.752191 3.469433 12 H 2.329366 3.475222 3.782454 3.773190 4.294763 13 H 3.516656 2.820644 3.242763 2.598631 3.784444 14 H 2.846885 2.742871 2.585757 3.027371 3.760375 15 H 2.087015 4.847589 5.271945 5.450860 5.229762 16 O 3.131443 4.926206 5.623007 5.249031 5.283260 17 H 3.751134 5.534523 6.303118 5.865146 5.739217 18 N 2.620487 2.497106 3.435664 2.795323 2.711006 19 O 3.054476 2.962904 3.900068 3.445137 2.613406 20 H 2.428611 3.043133 3.784798 3.781521 2.687642 21 H 3.571493 2.583309 3.621102 2.473116 2.812897 11 12 13 14 15 11 C 0.000000 12 H 1.090468 0.000000 13 H 1.092877 1.772900 0.000000 14 H 1.091499 1.775302 1.771868 0.000000 15 H 3.319139 2.477510 4.065529 3.952357 0.000000 16 O 3.441984 2.704853 3.767124 4.385731 1.688710 17 H 4.323155 3.647216 4.613451 5.287924 2.255663 18 N 2.419125 2.668937 2.657467 3.378374 3.203713 19 O 3.685898 3.924806 4.029621 4.510857 3.786040 20 H 3.696954 3.853166 4.282088 4.388713 3.404412 21 H 2.753142 3.179400 2.584169 3.713238 4.086654 16 17 18 19 20 16 O 0.000000 17 H 0.958660 0.000000 18 N 2.691444 3.144207 0.000000 19 O 3.414022 3.531334 1.426612 0.000000 20 H 3.472121 3.628872 1.873680 0.967465 0.000000 21 H 3.291421 3.696326 1.016794 1.933394 2.660447 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0774369 1.2888210 1.1065471 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.7793123053 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.7653063612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783563033 A.U. after 8 cycles Convg = 0.2864D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793651 0.000130682 -0.000171534 2 8 -0.000910455 -0.000339271 -0.000195354 3 1 0.000252107 0.000031504 0.000029240 4 8 0.002497296 -0.001539208 -0.000791978 5 1 0.000129580 -0.000096716 -0.000025732 6 1 -0.000065997 -0.000011045 0.000004648 7 6 -0.000880922 0.000156362 -0.000216104 8 1 -0.000067496 0.000010906 -0.000019225 9 1 -0.000070686 0.000004363 -0.000014876 10 1 -0.000083314 0.000013655 -0.000012474 11 6 -0.001025717 0.000083205 -0.000180953 12 1 -0.000083824 -0.000028409 -0.000043598 13 1 -0.000052867 0.000026006 -0.000007985 14 1 -0.000121218 0.000016357 0.000002248 15 1 0.000205238 -0.000102080 -0.000074696 16 8 0.003702313 0.001352329 0.001662910 17 1 0.000192679 0.000093280 0.000055072 18 7 -0.000115640 -0.000229348 -0.000462842 19 8 -0.002761841 0.000323133 0.000403596 20 1 -0.000034523 0.000146057 0.000006760 21 1 0.000088937 -0.000041764 0.000052875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702313 RMS 0.000792738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.18857 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950249 -0.377013 0.113187 2 8 0 -0.409648 -0.648646 -1.153093 3 1 0 1.238902 0.942597 0.892203 4 8 0 2.215435 -1.052089 -0.918990 5 1 0 2.512826 -1.888937 -0.557708 6 1 0 0.541380 -0.882474 -1.065427 7 6 0 -2.463578 -0.376002 -0.036797 8 1 0 -2.798684 -1.344921 -0.410902 9 1 0 -2.945670 -0.185722 0.925061 10 1 0 -2.763790 0.398148 -0.744786 11 6 0 -0.469842 -1.361294 1.173314 12 1 0 0.619824 -1.387564 1.206541 13 1 0 -0.841793 -1.079319 2.161508 14 1 0 -0.840561 -2.360454 0.937492 15 1 0 2.384705 -0.382685 -0.217366 16 8 0 2.216039 0.790267 0.990875 17 1 0 2.634616 1.627269 0.782867 18 7 0 -0.431030 0.966171 0.515723 19 8 0 -0.629782 1.892430 -0.550992 20 1 0 -0.323463 1.375856 -1.309423 21 1 0 -1.020928 1.333601 1.257954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403389 0.000000 3 H 2.672194 3.071320 0.000000 4 O 3.397451 2.666201 2.865799 0.000000 5 H 3.837826 3.230117 3.426763 0.958791 0.000000 6 H 1.967125 0.983267 2.765816 1.688986 2.270979 7 C 1.520744 2.353525 4.038577 4.809212 5.227325 8 H 2.151331 2.596755 4.820054 5.048296 5.341315 9 H 2.162738 3.311258 4.334147 5.548704 5.907176 10 H 2.150796 2.608539 4.358636 5.189048 5.753993 11 C 1.524292 2.433856 2.882142 3.418195 3.488718 12 H 2.163738 2.678373 2.431402 2.678880 2.635793 13 H 2.168090 3.370282 3.166792 4.340143 4.393527 14 H 2.150709 2.736150 3.903378 3.807553 3.701778 15 H 3.351301 2.958840 2.073736 0.984393 1.549529 16 O 3.486869 3.682567 0.993849 2.653650 3.108749 17 H 4.161355 4.265592 1.558444 3.201717 3.765060 18 N 1.495248 2.322292 1.712007 3.624300 4.239125 19 O 2.386253 2.620697 2.544990 4.111067 4.916784 20 H 2.342911 2.032358 2.734201 3.534594 4.389588 21 H 2.059536 3.180584 2.322390 4.572160 5.115545 6 7 8 9 10 6 H 0.000000 7 C 3.216266 0.000000 8 H 3.434863 1.091354 0.000000 9 H 4.075172 1.092607 1.774865 0.000000 10 H 3.559066 1.091184 1.775101 1.778307 0.000000 11 C 2.502758 2.531828 2.816648 2.751967 3.469429 12 H 2.328757 3.475128 3.782080 3.773116 4.294798 13 H 3.516394 2.820884 3.243032 2.598772 3.784644 14 H 2.847082 2.742531 2.585289 3.026730 3.760153 15 H 2.089700 4.851650 5.275498 5.454983 5.234012 16 O 3.135430 4.931036 5.627739 5.253582 5.288192 17 H 3.754549 5.538640 6.307118 5.869135 5.743453 18 N 2.619753 2.497591 3.435923 2.796039 2.711698 19 O 3.055545 2.961923 3.899256 3.443950 2.612361 20 H 2.430544 3.044450 3.786381 3.782515 2.688852 21 H 3.570700 2.584640 3.622150 2.474630 2.814891 11 12 13 14 15 11 C 0.000000 12 H 1.090489 0.000000 13 H 1.092879 1.772935 0.000000 14 H 1.091497 1.775282 1.771870 0.000000 15 H 3.322666 2.480342 4.068738 3.955706 0.000000 16 O 3.446223 2.708757 3.770420 4.390068 1.692368 17 H 4.326848 3.650768 4.616458 5.291758 2.258946 18 N 2.418889 2.668631 2.657323 3.378171 3.207055 19 O 3.685855 3.925404 4.029131 4.510769 3.791384 20 H 3.698296 3.854394 4.282979 4.390448 3.408700 21 H 2.751966 3.177963 2.582766 3.712313 4.089077 16 17 18 19 20 16 O 0.000000 17 H 0.958669 0.000000 18 N 2.695123 3.147475 0.000000 19 O 3.419183 3.536352 1.426653 0.000000 20 H 3.476112 3.631958 1.873652 0.967418 0.000000 21 H 3.293099 3.697966 1.016805 1.933280 2.660765 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0760978 1.2866430 1.1047085 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.5827718879 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.5687779459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783637791 A.U. after 8 cycles Convg = 0.2950D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.81D-02 5.70D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.94D-03 1.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.17D-04 3.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.53D-06 2.11D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 8.16D-09 1.43D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.58D-11 8.59D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 311 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716835 0.000119748 -0.000172340 2 8 -0.000833230 -0.000341534 -0.000188458 3 1 0.000236024 0.000029133 0.000021564 4 8 0.002339240 -0.001416223 -0.000692844 5 1 0.000116071 -0.000091062 -0.000021926 6 1 -0.000057808 -0.000007023 0.000005923 7 6 -0.000787054 0.000188950 -0.000217018 8 1 -0.000068983 0.000008600 -0.000020475 9 1 -0.000064874 0.000010161 -0.000014415 10 1 -0.000075871 0.000020692 -0.000016510 11 6 -0.000990859 0.000055378 -0.000159858 12 1 -0.000075966 -0.000031695 -0.000042130 13 1 -0.000057012 0.000022506 0.000002409 14 1 -0.000117555 0.000018345 -0.000002389 15 1 0.000186549 -0.000094677 -0.000064846 16 8 0.003499855 0.001246268 0.001527771 17 1 0.000183694 0.000086266 0.000042786 18 7 -0.000063281 -0.000231665 -0.000451590 19 8 -0.002706973 0.000306856 0.000403739 20 1 -0.000039045 0.000142788 0.000004879 21 1 0.000093912 -0.000041814 0.000055727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499855 RMS 0.000748644 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= -0.0000180401 Current lowest Hessian eigenvalue = 0.0000286248 Pt 70 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.23482 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951160 -0.376861 0.112967 2 8 0 -0.410437 -0.648989 -1.153276 3 1 0 1.242563 0.943035 0.892507 4 8 0 2.217690 -1.053442 -0.919634 5 1 0 2.514572 -1.890331 -0.558008 6 1 0 0.540481 -0.882568 -1.065363 7 6 0 -2.464583 -0.375731 -0.037091 8 1 0 -2.799692 -1.344667 -0.411190 9 1 0 -2.946627 -0.185521 0.924809 10 1 0 -2.764883 0.398440 -0.745010 11 6 0 -0.471130 -1.361230 1.173114 12 1 0 0.618565 -1.388079 1.205944 13 1 0 -0.842641 -1.079013 2.161421 14 1 0 -0.842401 -2.360218 0.937457 15 1 0 2.387583 -0.384148 -0.218323 16 8 0 2.219430 0.791462 0.992333 17 1 0 2.637448 1.628541 0.783457 18 7 0 -0.431071 0.965907 0.515206 19 8 0 -0.632456 1.892732 -0.550581 20 1 0 -0.324097 1.378040 -1.309402 21 1 0 -1.019444 1.332943 1.258854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403498 0.000000 3 H 2.676235 3.074439 0.000000 4 O 3.400829 2.669310 2.867167 0.000000 5 H 3.840846 3.232792 3.427822 0.958799 0.000000 6 H 1.967027 0.983123 2.767490 1.692177 2.273770 7 C 1.520844 2.353732 4.043047 4.812676 5.230425 8 H 2.151385 2.596767 4.824213 5.051480 5.344221 9 H 2.162773 3.311420 4.338663 5.552065 5.910145 10 H 2.151001 2.609062 4.363218 5.192734 5.757264 11 C 1.524245 2.433734 2.885329 3.421123 3.491582 12 H 2.163608 2.677875 2.433456 2.680907 2.637920 13 H 2.168169 3.370301 3.169684 4.342715 4.395953 14 H 2.150655 2.736067 3.906479 3.810592 3.704926 15 H 3.355147 2.961957 2.075193 0.984203 1.549226 16 O 3.491548 3.687104 0.993584 2.656933 3.111700 17 H 4.165250 4.269388 1.558048 3.204645 3.767902 18 N 1.495097 2.322100 1.715789 3.626634 4.241073 19 O 2.385984 2.621617 2.549534 4.115759 4.920915 20 H 2.344360 2.034866 2.737163 3.539026 4.393733 21 H 2.059405 3.180773 2.324417 4.573804 5.116615 6 7 8 9 10 6 H 0.000000 7 C 3.216307 0.000000 8 H 3.434856 1.091369 0.000000 9 H 4.075117 1.092611 1.774853 0.000000 10 H 3.559359 1.091178 1.775126 1.778296 0.000000 11 C 2.502649 2.531731 2.816468 2.751733 3.469430 12 H 2.328191 3.475023 3.781731 3.773033 4.294833 13 H 3.516212 2.821127 3.243293 2.598902 3.784868 14 H 2.847297 2.742154 2.584798 3.026092 3.759897 15 H 2.092292 4.855556 5.278979 5.458937 5.238105 16 O 3.139325 4.935791 5.632452 5.258060 5.293033 17 H 3.757802 5.542664 6.311073 5.873048 5.747568 18 N 2.618964 2.498038 3.436179 2.796709 2.712350 19 O 3.056643 2.960791 3.898345 3.442571 2.611121 20 H 2.432570 3.045680 3.787940 3.783396 2.689905 21 H 3.569851 2.586014 3.623248 2.476157 2.816970 11 12 13 14 15 11 C 0.000000 12 H 1.090520 0.000000 13 H 1.092894 1.773015 0.000000 14 H 1.091491 1.775264 1.771884 0.000000 15 H 3.326113 2.483110 4.071899 3.958974 0.000000 16 O 3.450490 2.712710 3.773820 4.394418 1.695884 17 H 4.330568 3.654364 4.619594 5.295589 2.262059 18 N 2.418681 2.668352 2.657274 3.377957 3.210222 19 O 3.685840 3.926086 4.028696 4.510645 3.796737 20 H 3.699745 3.855774 4.283994 4.392220 3.413059 21 H 2.750740 3.176450 2.581360 3.711345 4.091245 16 17 18 19 20 16 O 0.000000 17 H 0.958681 0.000000 18 N 2.698748 3.150691 0.000000 19 O 3.424417 3.541430 1.426696 0.000000 20 H 3.480171 3.635046 1.873631 0.967368 0.000000 21 H 3.294623 3.699492 1.016814 1.933178 2.661105 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0748011 1.2844977 1.1028923 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.3897941172 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.3758120487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783709064 A.U. after 8 cycles Convg = 0.3127D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000685955 0.000107330 -0.000157785 2 8 -0.000774132 -0.000343338 -0.000181174 3 1 0.000231655 0.000026093 0.000019811 4 8 0.002249943 -0.001325417 -0.000623822 5 1 0.000110960 -0.000085534 -0.000018168 6 1 -0.000056836 -0.000006827 0.000002047 7 6 -0.000766279 0.000208651 -0.000222432 8 1 -0.000056732 0.000022560 -0.000015921 9 1 -0.000059237 0.000013155 -0.000017161 10 1 -0.000064859 0.000014080 -0.000011702 11 6 -0.000964894 0.000053087 -0.000152952 12 1 -0.000084193 -0.000031761 -0.000034033 13 1 -0.000047532 0.000023910 -0.000017272 14 1 -0.000119210 0.000011386 0.000006261 15 1 0.000187942 -0.000091117 -0.000059159 16 8 0.003367969 0.001175599 0.001427801 17 1 0.000177301 0.000074290 0.000035583 18 7 -0.000031523 -0.000234132 -0.000459402 19 8 -0.002658685 0.000294599 0.000423655 20 1 -0.000049360 0.000137220 0.000003665 21 1 0.000093655 -0.000043836 0.000052161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367969 RMS 0.000720509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.28106 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952075 -0.376722 0.112749 2 8 0 -0.411209 -0.649340 -1.153460 3 1 0 1.246231 0.943449 0.892790 4 8 0 2.219958 -1.054757 -0.920241 5 1 0 2.516344 -1.891693 -0.558296 6 1 0 0.539596 -0.882663 -1.065311 7 6 0 -2.465599 -0.375435 -0.037390 8 1 0 -2.800640 -1.344377 -0.411477 9 1 0 -2.947588 -0.185283 0.924543 10 1 0 -2.765929 0.398730 -0.745255 11 6 0 -0.472435 -1.361163 1.172905 12 1 0 0.617267 -1.388615 1.205383 13 1 0 -0.843442 -1.078553 2.161261 14 1 0 -0.844331 -2.360004 0.937597 15 1 0 2.390586 -0.385588 -0.219253 16 8 0 2.222820 0.792625 0.993751 17 1 0 2.640307 1.629749 0.783974 18 7 0 -0.431094 0.965627 0.514672 19 8 0 -0.635150 1.893031 -0.550140 20 1 0 -0.324956 1.380187 -1.309406 21 1 0 -1.017948 1.332242 1.259737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403617 0.000000 3 H 2.680273 3.077535 0.000000 4 O 3.404202 2.672414 2.868458 0.000000 5 H 3.843874 3.235464 3.428829 0.958807 0.000000 6 H 1.966948 0.982976 2.769147 1.695370 2.276563 7 C 1.520953 2.353965 4.047515 4.816155 5.233559 8 H 2.151363 2.596728 4.828295 5.054615 5.347095 9 H 2.162806 3.311595 4.343174 5.555425 5.913138 10 H 2.151177 2.609557 4.367761 5.196375 5.760503 11 C 1.524175 2.433601 2.888514 3.424051 3.494470 12 H 2.163472 2.677393 2.435535 2.682975 2.640103 13 H 2.168126 3.370226 3.172420 4.345186 4.398335 14 H 2.150673 2.736145 3.909637 3.813804 3.708254 15 H 3.359120 2.965193 2.076662 0.984015 1.548909 16 O 3.496212 3.691598 0.993311 2.660112 3.114574 17 H 4.169134 4.273131 1.557657 3.207431 3.770625 18 N 1.494946 2.321891 1.719559 3.628912 4.242986 19 O 2.385716 2.622555 2.554085 4.120446 4.925050 20 H 2.345748 2.037336 2.740263 3.543585 4.397995 21 H 2.059243 3.180931 2.326439 4.575381 5.117639 6 7 8 9 10 6 H 0.000000 7 C 3.216380 0.000000 8 H 3.434801 1.091349 0.000000 9 H 4.075084 1.092606 1.774836 0.000000 10 H 3.559621 1.091147 1.775116 1.778285 0.000000 11 C 2.502554 2.531635 2.816219 2.751501 3.469391 12 H 2.327675 3.474922 3.781307 3.772939 4.294835 13 H 3.515954 2.821318 3.243496 2.599005 3.784990 14 H 2.847706 2.741829 2.584308 3.025437 3.759674 15 H 2.095009 4.859600 5.282524 5.463012 5.242278 16 O 3.143179 4.940536 5.637074 5.262530 5.297822 17 H 3.760991 5.546682 6.314937 5.876961 5.751637 18 N 2.618160 2.498486 3.436368 2.797379 2.712977 19 O 3.057762 2.959627 3.897356 3.441140 2.609832 20 H 2.434651 3.046734 3.789267 3.784102 2.690701 21 H 3.568977 2.587353 3.624258 2.477650 2.819020 11 12 13 14 15 11 C 0.000000 12 H 1.090532 0.000000 13 H 1.092869 1.772996 0.000000 14 H 1.091495 1.775268 1.771855 0.000000 15 H 3.329676 2.486023 4.075044 3.962488 0.000000 16 O 3.454751 2.716689 3.777083 4.398823 1.699326 17 H 4.334280 3.657977 4.622589 5.299475 2.265040 18 N 2.418456 2.668070 2.657058 3.377788 3.213457 19 O 3.685802 3.926781 4.028075 4.510590 3.802193 20 H 3.701165 3.857229 4.284830 4.394065 3.417685 21 H 2.749465 3.174893 2.579754 3.710337 4.093465 16 17 18 19 20 16 O 0.000000 17 H 0.958685 0.000000 18 N 2.702352 3.153900 0.000000 19 O 3.429649 3.546519 1.426724 0.000000 20 H 3.484384 3.638311 1.873603 0.967323 0.000000 21 H 3.296136 3.701039 1.016822 1.933048 2.661397 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0735645 1.2823586 1.1010829 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.1995071214 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.1855370620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783776962 A.U. after 8 cycles Convg = 0.3229D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628324 0.000097719 -0.000165658 2 8 -0.000721502 -0.000345506 -0.000178192 3 1 0.000217828 0.000024519 0.000013209 4 8 0.002133688 -0.001228877 -0.000544355 5 1 0.000101672 -0.000081152 -0.000016104 6 1 -0.000048892 -0.000003399 0.000005238 7 6 -0.000689100 0.000233486 -0.000219110 8 1 -0.000062371 0.000013427 -0.000019559 9 1 -0.000056758 0.000017823 -0.000015726 10 1 -0.000062222 0.000024045 -0.000018625 11 6 -0.000936789 0.000033310 -0.000139592 12 1 -0.000071998 -0.000034075 -0.000036050 13 1 -0.000053806 0.000025204 0.000001458 14 1 -0.000115169 0.000016183 0.000003142 15 1 0.000172335 -0.000084024 -0.000051686 16 8 0.003213928 0.001084989 0.001319972 17 1 0.000171489 0.000072070 0.000025915 18 7 -0.000000957 -0.000237906 -0.000445752 19 8 -0.002605141 0.000280117 0.000423456 20 1 -0.000054694 0.000135616 0.000003189 21 1 0.000096783 -0.000043570 0.000054830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213928 RMS 0.000686638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.32730 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952944 -0.376588 0.112516 2 8 0 -0.411953 -0.649718 -1.153649 3 1 0 1.249895 0.943849 0.892980 4 8 0 2.222197 -1.056034 -0.920786 5 1 0 2.518010 -1.893046 -0.558527 6 1 0 0.538770 -0.882703 -1.065245 7 6 0 -2.466555 -0.375081 -0.037715 8 1 0 -2.801647 -1.344029 -0.411778 9 1 0 -2.948497 -0.184940 0.924248 10 1 0 -2.766900 0.399108 -0.745535 11 6 0 -0.473757 -1.361122 1.172720 12 1 0 0.615974 -1.389216 1.204816 13 1 0 -0.844310 -1.078179 2.161167 14 1 0 -0.846286 -2.359774 0.937641 15 1 0 2.393465 -0.387000 -0.220077 16 8 0 2.226213 0.793757 0.995119 17 1 0 2.643186 1.630900 0.784343 18 7 0 -0.431069 0.965331 0.514121 19 8 0 -0.637950 1.893333 -0.549673 20 1 0 -0.325888 1.382431 -1.309423 21 1 0 -1.016291 1.331498 1.260704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403725 0.000000 3 H 2.684246 3.080565 0.000000 4 O 3.407474 2.675456 2.869609 0.000000 5 H 3.846747 3.238011 3.429718 0.958815 0.000000 6 H 1.966845 0.982838 2.770674 1.698481 2.279242 7 C 1.521050 2.354172 4.051885 4.819534 5.236540 8 H 2.151402 2.596744 4.832368 5.057771 5.349926 9 H 2.162839 3.311756 4.347601 5.558690 5.915990 10 H 2.151370 2.610051 4.372198 5.199927 5.763611 11 C 1.524126 2.433497 2.891733 3.426954 3.497260 12 H 2.163340 2.676910 2.437681 2.684986 2.642152 13 H 2.168180 3.370240 3.175310 4.347689 4.400675 14 H 2.150637 2.736135 3.912787 3.816947 3.711447 15 H 3.362911 2.968324 2.077933 0.983836 1.548624 16 O 3.500818 3.696044 0.993054 2.663163 3.117350 17 H 4.172949 4.276786 1.557273 3.210033 3.773217 18 N 1.494786 2.321681 1.723263 3.631074 4.244756 19 O 2.385425 2.623541 2.558657 4.125159 4.929181 20 H 2.347180 2.039927 2.743360 3.548223 4.402311 21 H 2.059104 3.181123 2.328324 4.576791 5.118454 6 7 8 9 10 6 H 0.000000 7 C 3.216439 0.000000 8 H 3.434855 1.091362 0.000000 9 H 4.075044 1.092609 1.774829 0.000000 10 H 3.559875 1.091139 1.775142 1.778276 0.000000 11 C 2.502515 2.531535 2.816025 2.751268 3.469382 12 H 2.327164 3.474815 3.780946 3.772857 4.294858 13 H 3.515801 2.821544 3.243746 2.599124 3.785188 14 H 2.848100 2.741459 2.583816 3.024793 3.759424 15 H 2.097599 4.863455 5.286004 5.466887 5.246278 16 O 3.146916 4.945199 5.641708 5.266924 5.302528 17 H 3.764006 5.550603 6.318791 5.880796 5.755595 18 N 2.617291 2.498886 3.436579 2.797994 2.713568 19 O 3.058898 2.958310 3.896295 3.439518 2.608351 20 H 2.436819 3.047712 3.790612 3.784708 2.691363 21 H 3.568044 2.588739 3.625347 2.479154 2.821166 11 12 13 14 15 11 C 0.000000 12 H 1.090565 0.000000 13 H 1.092883 1.773071 0.000000 14 H 1.091489 1.775267 1.771865 0.000000 15 H 3.333130 2.488821 4.078141 3.965871 0.000000 16 O 3.459029 2.720700 3.780466 4.403216 1.702604 17 H 4.338014 3.661623 4.625731 5.303338 2.267849 18 N 2.418254 2.667817 2.656965 3.377588 3.216494 19 O 3.685793 3.927554 4.027546 4.510480 3.807627 20 H 3.702699 3.858825 4.285833 4.395931 3.422344 21 H 2.748142 3.173278 2.578170 3.709281 4.095410 16 17 18 19 20 16 O 0.000000 17 H 0.958698 0.000000 18 N 2.705909 3.157063 0.000000 19 O 3.434950 3.551665 1.426761 0.000000 20 H 3.488649 3.641565 1.873593 0.967276 0.000000 21 H 3.297504 3.702477 1.016833 1.932942 2.661730 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0723725 1.2802533 1.0992976 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.0125448758 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 461.9985866504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783841654 A.U. after 8 cycles Convg = 0.3312D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581139 0.000087029 -0.000159042 2 8 -0.000660921 -0.000349420 -0.000171260 3 1 0.000209975 0.000021976 0.000010262 4 8 0.002015910 -0.001136823 -0.000470925 5 1 0.000093547 -0.000075843 -0.000012431 6 1 -0.000045791 -0.000001929 0.000003698 7 6 -0.000639827 0.000253741 -0.000224450 8 1 -0.000056668 0.000021422 -0.000017146 9 1 -0.000050948 0.000021452 -0.000017480 10 1 -0.000053262 0.000022187 -0.000016636 11 6 -0.000899687 0.000024404 -0.000124625 12 1 -0.000073430 -0.000034099 -0.000031506 13 1 -0.000049389 0.000022491 -0.000006360 14 1 -0.000112769 0.000012971 0.000004375 15 1 0.000164657 -0.000079507 -0.000045029 16 8 0.003058970 0.001007463 0.001214678 17 1 0.000163983 0.000062250 0.000018275 18 7 0.000027147 -0.000236653 -0.000440767 19 8 -0.002549332 0.000267848 0.000430147 20 1 -0.000059767 0.000133955 0.000004054 21 1 0.000098740 -0.000044916 0.000052167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058970 RMS 0.000653921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.37355 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953788 -0.376463 0.112277 2 8 0 -0.412671 -0.650117 -1.153840 3 1 0 1.253560 0.944234 0.893125 4 8 0 2.224420 -1.057275 -0.921281 5 1 0 2.519626 -1.894378 -0.558721 6 1 0 0.537980 -0.882723 -1.065182 7 6 0 -2.467483 -0.374683 -0.038056 8 1 0 -2.802647 -1.343623 -0.412083 9 1 0 -2.949373 -0.184520 0.923929 10 1 0 -2.767798 0.399524 -0.745844 11 6 0 -0.475090 -1.361091 1.172540 12 1 0 0.614663 -1.389841 1.204280 13 1 0 -0.845189 -1.077784 2.161056 14 1 0 -0.848280 -2.359554 0.937718 15 1 0 2.396346 -0.388390 -0.220834 16 8 0 2.229601 0.794854 0.996442 17 1 0 2.646090 1.631982 0.784600 18 7 0 -0.431013 0.965021 0.513551 19 8 0 -0.640816 1.893639 -0.549176 20 1 0 -0.326943 1.384731 -1.309453 21 1 0 -1.014552 1.330710 1.261696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403832 0.000000 3 H 2.688187 3.083560 0.000000 4 O 3.410682 2.678454 2.870658 0.000000 5 H 3.849534 3.240482 3.430524 0.958822 0.000000 6 H 1.966743 0.982702 2.772146 1.701545 2.281857 7 C 1.521143 2.354376 4.056205 4.822860 5.239449 8 H 2.151425 2.596755 4.836390 5.060898 5.352703 9 H 2.162864 3.311912 4.351975 5.561892 5.918768 10 H 2.151548 2.610523 4.376557 5.203392 5.766616 11 C 1.524074 2.433397 2.894966 3.429832 3.499997 12 H 2.163203 2.676441 2.439860 2.686992 2.644165 13 H 2.168211 3.370238 3.178199 4.350140 4.402952 14 H 2.150613 2.736155 3.915959 3.820118 3.714634 15 H 3.366675 2.971460 2.079122 0.983662 1.548343 16 O 3.505382 3.700440 0.992797 2.666097 3.120035 17 H 4.176720 4.280367 1.556892 3.212465 3.775674 18 N 1.494621 2.321464 1.726932 3.633145 4.246433 19 O 2.385127 2.624568 2.563252 4.129883 4.933311 20 H 2.348628 2.042589 2.746521 3.552960 4.406712 21 H 2.058955 3.181312 2.330138 4.578079 5.119133 6 7 8 9 10 6 H 0.000000 7 C 3.216504 0.000000 8 H 3.434932 1.091364 0.000000 9 H 4.075007 1.092609 1.774817 0.000000 10 H 3.560099 1.091123 1.775154 1.778262 0.000000 11 C 2.502507 2.531437 2.815822 2.751037 3.469362 12 H 2.326694 3.474704 3.780578 3.772765 4.294864 13 H 3.515652 2.821752 3.243972 2.599230 3.785357 14 H 2.848571 2.741107 2.583337 3.024162 3.759181 15 H 2.100193 4.867281 5.289477 5.470718 5.250221 16 O 3.150578 4.949809 5.646287 5.271263 5.307151 17 H 3.766903 5.554466 6.322579 5.884581 5.759461 18 N 2.616391 2.499257 3.436755 2.798570 2.714116 19 O 3.060066 2.956896 3.895147 3.437763 2.606743 20 H 2.439079 3.048589 3.791873 3.785192 2.691851 21 H 3.567072 2.590121 3.626414 2.480633 2.823330 11 12 13 14 15 11 C 0.000000 12 H 1.090594 0.000000 13 H 1.092886 1.773124 0.000000 14 H 1.091485 1.775275 1.771863 0.000000 15 H 3.336582 2.491635 4.081201 3.969298 0.000000 16 O 3.463303 2.724723 3.783838 4.407618 1.705765 17 H 4.341744 3.665275 4.628875 5.307205 2.270500 18 N 2.418058 2.667568 2.656853 3.377400 3.219471 19 O 3.685788 3.928368 4.026969 4.510382 3.813111 20 H 3.704291 3.860535 4.286839 4.397868 3.427149 21 H 2.746773 3.171599 2.576505 3.708188 4.097246 16 17 18 19 20 16 O 0.000000 17 H 0.958709 0.000000 18 N 2.709429 3.160200 0.000000 19 O 3.440285 3.556849 1.426793 0.000000 20 H 3.492997 3.644876 1.873588 0.967225 0.000000 21 H 3.298793 3.703875 1.016842 1.932828 2.662054 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0712320 1.2781728 1.0975300 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.8290182577 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 461.8150718345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783903262 A.U. after 8 cycles Convg = 0.3430D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536078 0.000076949 -0.000156460 2 8 -0.000606824 -0.000354644 -0.000165585 3 1 0.000199712 0.000020182 0.000006398 4 8 0.001904058 -0.001052003 -0.000402290 5 1 0.000085965 -0.000071228 -0.000009582 6 1 -0.000041560 -0.000000505 0.000003390 7 6 -0.000588300 0.000271941 -0.000226657 8 1 -0.000054099 0.000023592 -0.000016692 9 1 -0.000046484 0.000025096 -0.000018025 10 1 -0.000046609 0.000023962 -0.000017542 11 6 -0.000862878 0.000014453 -0.000112743 12 1 -0.000070475 -0.000034040 -0.000028616 13 1 -0.000048267 0.000021204 -0.000005960 14 1 -0.000109009 0.000012203 0.000004265 15 1 0.000155094 -0.000074434 -0.000038738 16 8 0.002910836 0.000931733 0.001115599 17 1 0.000157426 0.000055273 0.000010928 18 7 0.000052512 -0.000235249 -0.000433675 19 8 -0.002492027 0.000257871 0.000437515 20 1 -0.000062532 0.000132958 0.000002934 21 1 0.000099539 -0.000045313 0.000051534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910836 RMS 0.000622892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.41979 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954605 -0.376348 0.112030 2 8 0 -0.413364 -0.650542 -1.154033 3 1 0 1.257219 0.944606 0.893206 4 8 0 2.226623 -1.058479 -0.921722 5 1 0 2.521188 -1.895691 -0.558871 6 1 0 0.537230 -0.882722 -1.065119 7 6 0 -2.468378 -0.374238 -0.038417 8 1 0 -2.803652 -1.343161 -0.412395 9 1 0 -2.950214 -0.184015 0.923582 10 1 0 -2.768621 0.399991 -0.746185 11 6 0 -0.476429 -1.361073 1.172369 12 1 0 0.613346 -1.390491 1.203769 13 1 0 -0.846090 -1.077395 2.160946 14 1 0 -0.850295 -2.359338 0.937797 15 1 0 2.399192 -0.389757 -0.221514 16 8 0 2.232983 0.795919 0.997715 17 1 0 2.649018 1.632994 0.784734 18 7 0 -0.430920 0.964697 0.512962 19 8 0 -0.643754 1.893950 -0.548644 20 1 0 -0.328084 1.387123 -1.309499 21 1 0 -1.012716 1.329878 1.262724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403937 0.000000 3 H 2.692084 3.086508 0.000000 4 O 3.413819 2.681401 2.871595 0.000000 5 H 3.852226 3.242870 3.431243 0.958828 0.000000 6 H 1.966638 0.982569 2.773545 1.704554 2.284399 7 C 1.521232 2.354575 4.060461 4.826121 5.242276 8 H 2.151447 2.596772 4.840366 5.064003 5.355433 9 H 2.162884 3.312061 4.356283 5.565023 5.921465 10 H 2.151718 2.610976 4.380821 5.206766 5.769516 11 C 1.524026 2.433306 2.898211 3.432677 3.502672 12 H 2.163066 2.675984 2.442069 2.688979 2.646126 13 H 2.168248 3.370243 3.181125 4.352558 4.405175 14 H 2.150587 2.736174 3.919139 3.823281 3.717779 15 H 3.370368 2.974571 2.080199 0.983494 1.548073 16 O 3.509894 3.704783 0.992545 2.668908 3.122625 17 H 4.180441 4.283870 1.556519 3.214722 3.777993 18 N 1.494454 2.321245 1.730550 3.635120 4.248010 19 O 2.384821 2.625646 2.567856 4.134621 4.937443 20 H 2.350128 2.045366 2.749712 3.557790 4.411196 21 H 2.058806 3.181510 2.331862 4.579233 5.119666 6 7 8 9 10 6 H 0.000000 7 C 3.216574 0.000000 8 H 3.435046 1.091366 0.000000 9 H 4.074972 1.092609 1.774806 0.000000 10 H 3.560298 1.091105 1.775168 1.778247 0.000000 11 C 2.502534 2.531345 2.815628 2.750814 3.469343 12 H 2.326258 3.474597 3.780226 3.772672 4.294863 13 H 3.515532 2.821958 3.244189 2.599334 3.785525 14 H 2.849087 2.740768 2.582874 3.023557 3.758945 15 H 2.102757 4.871037 5.292920 5.474461 5.254072 16 O 3.154156 4.954354 5.650819 5.275538 5.311683 17 H 3.769673 5.558264 6.326313 5.888311 5.763230 18 N 2.615456 2.499600 3.436910 2.799105 2.714624 19 O 3.061271 2.955378 3.893919 3.435862 2.604994 20 H 2.441451 3.049410 3.793110 3.785591 2.692206 21 H 3.566061 2.591512 3.627481 2.482094 2.825528 11 12 13 14 15 11 C 0.000000 12 H 1.090625 0.000000 13 H 1.092889 1.773181 0.000000 14 H 1.091482 1.775290 1.771861 0.000000 15 H 3.339995 2.494423 4.084215 3.972710 0.000000 16 O 3.467569 2.728749 3.787228 4.412011 1.708793 17 H 4.345472 3.668926 4.632056 5.311059 2.272987 18 N 2.417870 2.667325 2.656756 3.377214 3.222350 19 O 3.685792 3.929225 4.026376 4.510280 3.818620 20 H 3.705976 3.862376 4.287909 4.399888 3.432061 21 H 2.745358 3.169853 2.574787 3.707058 4.098930 16 17 18 19 20 16 O 0.000000 17 H 0.958719 0.000000 18 N 2.712905 3.163306 0.000000 19 O 3.445652 3.562071 1.426821 0.000000 20 H 3.497402 3.648206 1.873602 0.967172 0.000000 21 H 3.299985 3.705219 1.016851 1.932709 2.662392 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0701411 1.2761213 1.0957817 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.6488433691 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 461.6349086710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.783961938 A.U. after 8 cycles Convg = 0.3548D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491301 0.000067500 -0.000154522 2 8 -0.000557097 -0.000361418 -0.000159860 3 1 0.000190189 0.000018653 0.000002964 4 8 0.001795234 -0.000973208 -0.000338053 5 1 0.000078627 -0.000066530 -0.000006623 6 1 -0.000037873 0.000000562 0.000003393 7 6 -0.000537491 0.000288371 -0.000228047 8 1 -0.000052006 0.000025208 -0.000016318 9 1 -0.000042627 0.000028228 -0.000018602 10 1 -0.000040335 0.000025365 -0.000018507 11 6 -0.000825271 0.000006259 -0.000102171 12 1 -0.000067698 -0.000033444 -0.000025953 13 1 -0.000046951 0.000019908 -0.000005854 14 1 -0.000104496 0.000011229 0.000004164 15 1 0.000146111 -0.000069598 -0.000032753 16 8 0.002767696 0.000858151 0.001021698 17 1 0.000151444 0.000049446 0.000004481 18 7 0.000072505 -0.000233155 -0.000426964 19 8 -0.002435034 0.000250670 0.000443643 20 1 -0.000063925 0.000133515 0.000003644 21 1 0.000100300 -0.000045711 0.000050241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767696 RMS 0.000593279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.46604 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955389 -0.376242 0.111773 2 8 0 -0.414030 -0.650999 -1.154229 3 1 0 1.260871 0.944967 0.893227 4 8 0 2.228800 -1.059648 -0.922106 5 1 0 2.522683 -1.896982 -0.558968 6 1 0 0.536519 -0.882705 -1.065055 7 6 0 -2.469234 -0.373746 -0.038799 8 1 0 -2.804661 -1.342643 -0.412714 9 1 0 -2.951020 -0.183424 0.923208 10 1 0 -2.769361 0.400507 -0.746561 11 6 0 -0.477771 -1.361067 1.172206 12 1 0 0.612027 -1.391157 1.203286 13 1 0 -0.847010 -1.077011 2.160835 14 1 0 -0.852318 -2.359130 0.937876 15 1 0 2.402003 -0.391097 -0.222118 16 8 0 2.236355 0.796945 0.998936 17 1 0 2.651973 1.633937 0.784763 18 7 0 -0.430797 0.964361 0.512352 19 8 0 -0.646768 1.894272 -0.548078 20 1 0 -0.329277 1.389630 -1.309554 21 1 0 -1.010787 1.329003 1.263786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404038 0.000000 3 H 2.695936 3.089414 0.000000 4 O 3.416871 2.684293 2.872420 0.000000 5 H 3.854805 3.245164 3.431867 0.958835 0.000000 6 H 1.966525 0.982438 2.774876 1.707501 2.286860 7 C 1.521317 2.354764 4.064648 4.829308 5.245002 8 H 2.151471 2.596793 4.844295 5.067080 5.358104 9 H 2.162902 3.312203 4.360526 5.568077 5.924065 10 H 2.151876 2.611406 4.384987 5.210037 5.772293 11 C 1.523981 2.433221 2.901465 3.435480 3.505266 12 H 2.162925 2.675539 2.444302 2.690937 2.648019 13 H 2.168289 3.370254 3.184084 4.354932 4.407325 14 H 2.150561 2.736186 3.922323 3.826418 3.720853 15 H 3.373986 2.977654 2.081163 0.983332 1.547812 16 O 3.514350 3.709071 0.992297 2.671591 3.125107 17 H 4.184113 4.287307 1.556152 3.216812 3.780175 18 N 1.494281 2.321026 1.734124 3.636996 4.249477 19 O 2.384509 2.626783 2.572475 4.139376 4.941573 20 H 2.351700 2.048286 2.752915 3.562701 4.415753 21 H 2.058655 3.181717 2.333501 4.580250 5.120040 6 7 8 9 10 6 H 0.000000 7 C 3.216642 0.000000 8 H 3.435197 1.091368 0.000000 9 H 4.074937 1.092610 1.774795 0.000000 10 H 3.560465 1.091088 1.775182 1.778230 0.000000 11 C 2.502589 2.531257 2.815446 2.750601 3.469322 12 H 2.325854 3.474488 3.779890 3.772581 4.294851 13 H 3.515434 2.822158 3.244397 2.599437 3.785689 14 H 2.849637 2.740448 2.582438 3.022988 3.758720 15 H 2.105291 4.874715 5.296331 5.478115 5.257821 16 O 3.157646 4.958828 5.655302 5.279746 5.316119 17 H 3.772329 5.561997 6.329995 5.891986 5.766903 18 N 2.614492 2.499904 3.437040 2.799595 2.715082 19 O 3.062520 2.953752 3.892614 3.433814 2.603100 20 H 2.443949 3.050202 3.794359 3.785929 2.692459 21 H 3.565011 2.592904 3.628544 2.483532 2.827752 11 12 13 14 15 11 C 0.000000 12 H 1.090656 0.000000 13 H 1.092892 1.773239 0.000000 14 H 1.091478 1.775308 1.771859 0.000000 15 H 3.343363 2.497180 4.087178 3.976096 0.000000 16 O 3.471818 2.732763 3.790629 4.416383 1.711682 17 H 4.349191 3.672566 4.635267 5.314893 2.275315 18 N 2.417691 2.667084 2.656677 3.377031 3.225131 19 O 3.685806 3.930125 4.025770 4.510181 3.824155 20 H 3.707765 3.864349 4.289052 4.402012 3.437062 21 H 2.743896 3.168036 2.573018 3.705894 4.100461 16 17 18 19 20 16 O 0.000000 17 H 0.958730 0.000000 18 N 2.716339 3.166388 0.000000 19 O 3.451055 3.567342 1.426845 0.000000 20 H 3.501838 3.651534 1.873633 0.967114 0.000000 21 H 3.301085 3.706516 1.016860 1.932586 2.662745 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0690997 1.2741022 1.0940545 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.4722725479 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 461.4583494798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784017834 A.U. after 8 cycles Convg = 0.3701D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449138 0.000058308 -0.000153544 2 8 -0.000510762 -0.000370660 -0.000154738 3 1 0.000180984 0.000017441 -0.000000089 4 8 0.001689733 -0.000899669 -0.000276881 5 1 0.000071948 -0.000062333 -0.000003897 6 1 -0.000034251 0.000001230 0.000003293 7 6 -0.000491158 0.000301391 -0.000229186 8 1 -0.000049716 0.000026920 -0.000015833 9 1 -0.000038876 0.000031165 -0.000019068 10 1 -0.000034659 0.000026336 -0.000019289 11 6 -0.000786139 0.000000112 -0.000093206 12 1 -0.000064342 -0.000032665 -0.000023232 13 1 -0.000045821 0.000018560 -0.000005660 14 1 -0.000099876 0.000010399 0.000004052 15 1 0.000137595 -0.000065577 -0.000028280 16 8 0.002626957 0.000790573 0.000931973 17 1 0.000144810 0.000042690 -0.000001326 18 7 0.000091744 -0.000230183 -0.000420033 19 8 -0.002375968 0.000245969 0.000451960 20 1 -0.000063304 0.000135967 0.000003986 21 1 0.000100237 -0.000045975 0.000048999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626957 RMS 0.000564841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.51228 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956141 -0.376147 0.111504 2 8 0 -0.414672 -0.651492 -1.154429 3 1 0 1.264510 0.945320 0.893186 4 8 0 2.230949 -1.060783 -0.922432 5 1 0 2.524121 -1.898252 -0.559017 6 1 0 0.535846 -0.882677 -1.064990 7 6 0 -2.470054 -0.373210 -0.039200 8 1 0 -2.805676 -1.342071 -0.413039 9 1 0 -2.951789 -0.182748 0.922805 10 1 0 -2.770025 0.401067 -0.746973 11 6 0 -0.479110 -1.361070 1.172051 12 1 0 0.610710 -1.391836 1.202833 13 1 0 -0.847952 -1.076634 2.160722 14 1 0 -0.854342 -2.358927 0.937955 15 1 0 2.404781 -0.392411 -0.222650 16 8 0 2.239712 0.797938 1.000103 17 1 0 2.654945 1.634809 0.784668 18 7 0 -0.430640 0.964012 0.511721 19 8 0 -0.649853 1.894608 -0.547468 20 1 0 -0.330480 1.392296 -1.309616 21 1 0 -1.008767 1.328080 1.264878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404133 0.000000 3 H 2.699739 3.092279 0.000000 4 O 3.419838 2.687127 2.873138 0.000000 5 H 3.857282 3.247373 3.432407 0.958841 0.000000 6 H 1.966401 0.982308 2.776145 1.710386 2.289244 7 C 1.521398 2.354946 4.068763 4.832420 5.247641 8 H 2.151496 2.596817 4.848175 5.070128 5.360726 9 H 2.162921 3.312339 4.364699 5.571052 5.926579 10 H 2.152027 2.611817 4.389055 5.213208 5.774961 11 C 1.523939 2.433138 2.904722 3.438233 3.507784 12 H 2.162786 2.675108 2.446556 2.692865 2.649851 13 H 2.168335 3.370267 3.187074 4.357260 4.409411 14 H 2.150534 2.736186 3.925505 3.829522 3.723863 15 H 3.377531 2.980713 2.082027 0.983174 1.547560 16 O 3.518743 3.713301 0.992054 2.674146 3.127488 17 H 4.187724 4.290667 1.555789 3.218723 3.782212 18 N 1.494106 2.320811 1.737642 3.638770 4.250841 19 O 2.384195 2.627991 2.577095 4.144147 4.945709 20 H 2.353386 2.051399 2.756106 3.567692 4.420391 21 H 2.058501 3.181933 2.335048 4.581130 5.120264 6 7 8 9 10 6 H 0.000000 7 C 3.216711 0.000000 8 H 3.435382 1.091370 0.000000 9 H 4.074902 1.092611 1.774784 0.000000 10 H 3.560606 1.091069 1.775194 1.778212 0.000000 11 C 2.502667 2.531176 2.815276 2.750402 3.469304 12 H 2.325482 3.474384 3.779578 3.772494 4.294835 13 H 3.515356 2.822353 3.244593 2.599539 3.785849 14 H 2.850215 2.740150 2.582031 3.022460 3.758509 15 H 2.107799 4.878323 5.299714 5.481685 5.261477 16 O 3.161049 4.963227 5.659730 5.283881 5.320455 17 H 3.774858 5.565655 6.333617 5.895597 5.770472 18 N 2.613498 2.500177 3.437150 2.800043 2.715500 19 O 3.063825 2.952028 3.891238 3.431621 2.601076 20 H 2.446602 3.051023 3.795683 3.786255 2.692671 21 H 3.563924 2.594295 3.629599 2.484945 2.830005 11 12 13 14 15 11 C 0.000000 12 H 1.090688 0.000000 13 H 1.092895 1.773301 0.000000 14 H 1.091475 1.775331 1.771856 0.000000 15 H 3.346687 2.499909 4.090097 3.979456 0.000000 16 O 3.476042 2.736760 3.794037 4.420727 1.714440 17 H 4.352891 3.676186 4.638505 5.318695 2.277476 18 N 2.417518 2.666846 2.656613 3.376851 3.227816 19 O 3.685829 3.931067 4.025148 4.510084 3.829720 20 H 3.709688 3.866475 4.290296 4.404280 3.442140 21 H 2.742386 3.166148 2.571195 3.704692 4.101846 16 17 18 19 20 16 O 0.000000 17 H 0.958741 0.000000 18 N 2.719720 3.169433 0.000000 19 O 3.456479 3.572643 1.426865 0.000000 20 H 3.506273 3.654806 1.873694 0.967050 0.000000 21 H 3.302085 3.707758 1.016868 1.932453 2.663122 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0681044 1.2721183 1.0923480 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.2991903459 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 461.2852788060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784071112 A.U. after 8 cycles Convg = 0.3839D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411156 0.000049689 -0.000153456 2 8 -0.000467422 -0.000383041 -0.000149992 3 1 0.000171829 0.000016247 -0.000003000 4 8 0.001590026 -0.000833427 -0.000222042 5 1 0.000065636 -0.000058249 -0.000001324 6 1 -0.000031192 0.000001577 0.000003031 7 6 -0.000448267 0.000311890 -0.000229558 8 1 -0.000047370 0.000028082 -0.000015254 9 1 -0.000035012 0.000033724 -0.000019619 10 1 -0.000028891 0.000027492 -0.000020111 11 6 -0.000746575 -0.000005166 -0.000084192 12 1 -0.000061574 -0.000031499 -0.000020519 13 1 -0.000044606 0.000017329 -0.000005323 14 1 -0.000094699 0.000009832 0.000003618 15 1 0.000129058 -0.000061019 -0.000023268 16 8 0.002492310 0.000726735 0.000847865 17 1 0.000139149 0.000037242 -0.000006354 18 7 0.000106660 -0.000226842 -0.000415099 19 8 -0.002317427 0.000244438 0.000461328 20 1 -0.000060697 0.000141099 0.000005618 21 1 0.000100220 -0.000046133 0.000047651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492310 RMS 0.000538221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.55852 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956861 -0.376063 0.111222 2 8 0 -0.415288 -0.652027 -1.154632 3 1 0 1.268132 0.945668 0.893084 4 8 0 2.233068 -1.061885 -0.922702 5 1 0 2.525496 -1.899500 -0.559010 6 1 0 0.535210 -0.882645 -1.064924 7 6 0 -2.470836 -0.372631 -0.039621 8 1 0 -2.806693 -1.341448 -0.413367 9 1 0 -2.952518 -0.181986 0.922376 10 1 0 -2.770602 0.401674 -0.747421 11 6 0 -0.480441 -1.361081 1.171904 12 1 0 0.609399 -1.392516 1.202417 13 1 0 -0.848914 -1.076269 2.160608 14 1 0 -0.856350 -2.358730 0.938028 15 1 0 2.407511 -0.393697 -0.223110 16 8 0 2.243048 0.798892 1.001214 17 1 0 2.657941 1.635607 0.784472 18 7 0 -0.430453 0.963652 0.511065 19 8 0 -0.653008 1.894965 -0.546813 20 1 0 -0.331632 1.395170 -1.309680 21 1 0 -1.006657 1.327112 1.265998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404223 0.000000 3 H 2.703493 3.095104 0.000000 4 O 3.422718 2.689900 2.873752 0.000000 5 H 3.859647 3.249486 3.432859 0.958846 0.000000 6 H 1.966270 0.982180 2.777354 1.713207 2.291545 7 C 1.521476 2.355120 4.072804 4.835455 5.250184 8 H 2.151521 2.596843 4.852001 5.073143 5.363289 9 H 2.162935 3.312467 4.368793 5.573943 5.928996 10 H 2.152162 2.612205 4.393012 5.216268 5.777504 11 C 1.523903 2.433058 2.907978 3.440934 3.510216 12 H 2.162649 2.674693 2.448820 2.694763 2.651619 13 H 2.168392 3.370286 3.190099 4.359544 4.411425 14 H 2.150506 2.736164 3.928675 3.832575 3.726781 15 H 3.380989 2.983733 2.082781 0.983023 1.547317 16 O 3.523070 3.717470 0.991815 2.676573 3.129760 17 H 4.191285 4.293964 1.555436 3.220469 3.784107 18 N 1.493926 2.320602 1.741107 3.640444 4.252098 19 O 2.383885 2.629283 2.581714 4.148939 4.949849 20 H 2.355237 2.054764 2.759250 3.572752 4.425103 21 H 2.058348 3.182163 2.336499 4.581870 5.120330 6 7 8 9 10 6 H 0.000000 7 C 3.216780 0.000000 8 H 3.435599 1.091372 0.000000 9 H 4.074865 1.092612 1.774775 0.000000 10 H 3.560713 1.091049 1.775210 1.778194 0.000000 11 C 2.502767 2.531106 2.815123 2.750217 3.469286 12 H 2.325146 3.474287 3.779293 3.772408 4.294810 13 H 3.515301 2.822543 3.244776 2.599637 3.786005 14 H 2.850803 2.739882 2.581661 3.021983 3.758315 15 H 2.110268 4.881843 5.303052 5.485150 5.265014 16 O 3.164365 4.967545 5.664096 5.287934 5.324677 17 H 3.777280 5.569246 6.337184 5.899145 5.773938 18 N 2.612481 2.500414 3.437234 2.800442 2.715861 19 O 3.065195 2.950210 3.889799 3.429284 2.598916 20 H 2.449441 3.051945 3.797155 3.786627 2.692907 21 H 3.562805 2.595687 3.630649 2.486329 2.832277 11 12 13 14 15 11 C 0.000000 12 H 1.090721 0.000000 13 H 1.092898 1.773364 0.000000 14 H 1.091471 1.775356 1.771853 0.000000 15 H 3.349950 2.502593 4.092960 3.982761 0.000000 16 O 3.480231 2.740722 3.797453 4.425023 1.717058 17 H 4.356568 3.679773 4.641772 5.322456 2.279477 18 N 2.417351 2.666605 2.656573 3.376670 3.230395 19 O 3.685865 3.932049 4.024518 4.509992 3.835302 20 H 3.711781 3.868767 4.291677 4.406732 3.447258 21 H 2.740828 3.164183 2.569329 3.703456 4.103069 16 17 18 19 20 16 O 0.000000 17 H 0.958752 0.000000 18 N 2.723050 3.172452 0.000000 19 O 3.461922 3.577984 1.426879 0.000000 20 H 3.510663 3.657981 1.873790 0.966977 0.000000 21 H 3.302984 3.708950 1.016876 1.932306 2.663533 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0671513 1.2701722 1.0906627 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 461.1295643822 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 461.1156642479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784121949 A.U. after 8 cycles Convg = 0.3982D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374682 0.000040526 -0.000154229 2 8 -0.000428146 -0.000399944 -0.000145668 3 1 0.000163001 0.000015418 -0.000005867 4 8 0.001493398 -0.000772192 -0.000170793 5 1 0.000059869 -0.000054549 0.000001124 6 1 -0.000028254 0.000001438 0.000002901 7 6 -0.000406554 0.000319669 -0.000230256 8 1 -0.000045666 0.000028956 -0.000014769 9 1 -0.000031897 0.000035947 -0.000019954 10 1 -0.000023895 0.000027969 -0.000020743 11 6 -0.000708021 -0.000007763 -0.000076573 12 1 -0.000058585 -0.000030433 -0.000017708 13 1 -0.000043394 0.000016004 -0.000005172 14 1 -0.000089383 0.000008977 0.000003207 15 1 0.000121471 -0.000057206 -0.000019135 16 8 0.002362801 0.000667114 0.000768536 17 1 0.000133657 0.000032329 -0.000010665 18 7 0.000120470 -0.000223054 -0.000410691 19 8 -0.002260962 0.000247524 0.000472141 20 1 -0.000055437 0.000149772 0.000008415 21 1 0.000100208 -0.000046503 0.000045901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362801 RMS 0.000513243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.60476 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957546 -0.375993 0.110923 2 8 0 -0.415878 -0.652616 -1.154838 3 1 0 1.271728 0.946014 0.892912 4 8 0 2.235149 -1.062954 -0.922914 5 1 0 2.526808 -1.900726 -0.558952 6 1 0 0.534610 -0.882621 -1.064855 7 6 0 -2.471579 -0.372014 -0.040063 8 1 0 -2.807716 -1.340778 -0.413699 9 1 0 -2.953209 -0.181142 0.921916 10 1 0 -2.771095 0.402319 -0.747906 11 6 0 -0.481761 -1.361096 1.171765 12 1 0 0.608098 -1.393197 1.202042 13 1 0 -0.849895 -1.075915 2.160493 14 1 0 -0.858333 -2.358539 0.938096 15 1 0 2.410199 -0.394956 -0.223499 16 8 0 2.246356 0.799808 1.002266 17 1 0 2.660953 1.636334 0.784178 18 7 0 -0.430236 0.963279 0.510382 19 8 0 -0.656233 1.895354 -0.546104 20 1 0 -0.332643 1.398328 -1.309737 21 1 0 -1.004455 1.326098 1.267142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404305 0.000000 3 H 2.707188 3.097888 0.000000 4 O 3.425497 2.692603 2.874257 0.000000 5 H 3.861899 3.251501 3.433229 0.958851 0.000000 6 H 1.966126 0.982052 2.778506 1.715954 2.293759 7 C 1.521548 2.355285 4.076761 4.838399 5.252626 8 H 2.151550 2.596871 4.855770 5.076117 5.365798 9 H 2.162949 3.312589 4.372804 5.576741 5.931318 10 H 2.152282 2.612571 4.396851 5.219207 5.779922 11 C 1.523872 2.432975 2.911226 3.443569 3.512560 12 H 2.162518 2.674298 2.451096 2.696626 2.653325 13 H 2.168460 3.370308 3.193156 4.361773 4.413368 14 H 2.150476 2.736112 3.931828 3.835561 3.729601 15 H 3.384362 2.986720 2.083432 0.982876 1.547084 16 O 3.527320 3.721575 0.991581 2.678866 3.131922 17 H 4.194790 4.297204 1.555092 3.222053 3.785866 18 N 1.493745 2.320406 1.744508 3.642009 4.253247 19 O 2.383588 2.630680 2.586319 4.153752 4.954002 20 H 2.357328 2.058469 2.762292 3.577862 4.429887 21 H 2.058193 3.182408 2.337845 4.582461 5.120238 6 7 8 9 10 6 H 0.000000 7 C 3.216844 0.000000 8 H 3.435848 1.091374 0.000000 9 H 4.074827 1.092613 1.774765 0.000000 10 H 3.560788 1.091029 1.775225 1.778173 0.000000 11 C 2.502882 2.531044 2.814990 2.750049 3.469268 12 H 2.324846 3.474197 3.779041 3.772328 4.294778 13 H 3.515265 2.822726 3.244946 2.599735 3.786155 14 H 2.851392 2.739642 2.581333 3.021560 3.758138 15 H 2.112708 4.885277 5.306354 5.488519 5.268440 16 O 3.167591 4.971772 5.668395 5.291899 5.328781 17 H 3.779602 5.572765 6.340697 5.902627 5.777302 18 N 2.611445 2.500615 3.437298 2.800796 2.716172 19 O 3.066651 2.948306 3.888310 3.426808 2.596635 20 H 2.452514 3.053069 3.798891 3.787132 2.693276 21 H 3.561653 2.597079 3.631694 2.487689 2.834573 11 12 13 14 15 11 C 0.000000 12 H 1.090753 0.000000 13 H 1.092901 1.773427 0.000000 14 H 1.091467 1.775379 1.771850 0.000000 15 H 3.353151 2.505238 4.095771 3.986008 0.000000 16 O 3.484374 2.744644 3.800868 4.429263 1.719537 17 H 4.360214 3.683325 4.645061 5.326169 2.281321 18 N 2.417189 2.666367 2.656557 3.376490 3.232871 19 O 3.685916 3.933080 4.023880 4.509911 3.840912 20 H 3.714097 3.871259 4.293243 4.409440 3.452386 21 H 2.739219 3.162141 2.567418 3.702185 4.104132 16 17 18 19 20 16 O 0.000000 17 H 0.958764 0.000000 18 N 2.726318 3.175439 0.000000 19 O 3.467375 3.583360 1.426885 0.000000 20 H 3.514942 3.660976 1.873934 0.966892 0.000000 21 H 3.303772 3.710083 1.016883 1.932142 2.663993 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662348 1.2682698 1.0889996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.9633954991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.9495066415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784170546 A.U. after 8 cycles Convg = 0.4144D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339891 0.000031903 -0.000156953 2 8 -0.000394881 -0.000423337 -0.000142656 3 1 0.000154892 0.000014556 -0.000008006 4 8 0.001404272 -0.000717651 -0.000124019 5 1 0.000054393 -0.000050948 0.000003422 6 1 -0.000025379 0.000000835 0.000002660 7 6 -0.000368308 0.000325215 -0.000230309 8 1 -0.000043404 0.000029743 -0.000014113 9 1 -0.000028775 0.000037813 -0.000020232 10 1 -0.000019257 0.000028385 -0.000021560 11 6 -0.000670313 -0.000009477 -0.000068954 12 1 -0.000055696 -0.000029185 -0.000015324 13 1 -0.000042298 0.000014792 -0.000005162 14 1 -0.000084101 0.000008340 0.000002713 15 1 0.000113538 -0.000053336 -0.000015370 16 8 0.002238440 0.000612858 0.000694135 17 1 0.000127790 0.000027336 -0.000014167 18 7 0.000133727 -0.000219866 -0.000409012 19 8 -0.002207437 0.000255814 0.000485479 20 1 -0.000047407 0.000162989 0.000012956 21 1 0.000100095 -0.000046780 0.000044469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238440 RMS 0.000490395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.65101 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958193 -0.375937 0.110602 2 8 0 -0.416449 -0.653271 -1.155050 3 1 0 1.275286 0.946354 0.892683 4 8 0 2.237191 -1.063992 -0.923068 5 1 0 2.528056 -1.901925 -0.558831 6 1 0 0.534041 -0.882614 -1.064791 7 6 0 -2.472278 -0.371360 -0.040522 8 1 0 -2.808733 -1.340066 -0.414029 9 1 0 -2.953858 -0.180220 0.921430 10 1 0 -2.771503 0.402998 -0.748430 11 6 0 -0.483064 -1.361114 1.171635 12 1 0 0.606812 -1.393877 1.201706 13 1 0 -0.850893 -1.075572 2.160376 14 1 0 -0.860282 -2.358353 0.938155 15 1 0 2.412824 -0.396182 -0.223819 16 8 0 2.249623 0.800686 1.003255 17 1 0 2.663964 1.636990 0.783790 18 7 0 -0.429985 0.962895 0.509668 19 8 0 -0.659524 1.895784 -0.545333 20 1 0 -0.333409 1.401863 -1.309778 21 1 0 -1.002159 1.325035 1.268308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404377 0.000000 3 H 2.710818 3.100641 0.000000 4 O 3.428173 2.695238 2.874666 0.000000 5 H 3.864028 3.253417 3.433514 0.958855 0.000000 6 H 1.965968 0.981924 2.779618 1.718634 2.295885 7 C 1.521616 2.355436 4.080623 4.841252 5.254961 8 H 2.151576 2.596887 4.859467 5.079043 5.368237 9 H 2.162967 3.312701 4.376717 5.579445 5.933534 10 H 2.152387 2.612915 4.400567 5.222027 5.782209 11 C 1.523847 2.432887 2.914450 3.446136 3.514802 12 H 2.162394 2.673922 2.453371 2.698448 2.654954 13 H 2.168542 3.370330 3.196227 4.363946 4.415228 14 H 2.150443 2.736019 3.934947 3.838472 3.732309 15 H 3.387625 2.989660 2.083980 0.982734 1.546859 16 O 3.531480 3.725615 0.991351 2.681026 3.133966 17 H 4.198224 4.300388 1.554755 3.223477 3.787482 18 N 1.493563 2.320228 1.747834 3.643464 4.254279 19 O 2.383311 2.632208 2.590907 4.158595 4.958169 20 H 2.359748 2.062622 2.765181 3.583011 4.434740 21 H 2.058039 3.182674 2.339070 4.582899 5.119973 6 7 8 9 10 6 H 0.000000 7 C 3.216903 0.000000 8 H 3.436115 1.091375 0.000000 9 H 4.074784 1.092615 1.774755 0.000000 10 H 3.560829 1.091008 1.775241 1.778154 0.000000 11 C 2.503011 2.530990 2.814872 2.749897 3.469250 12 H 2.324584 3.474115 3.778815 3.772253 4.294742 13 H 3.515249 2.822899 3.245097 2.599827 3.786300 14 H 2.851970 2.739431 2.581041 3.021192 3.757978 15 H 2.115106 4.888603 5.309590 5.491767 5.271731 16 O 3.170731 4.975893 5.672607 5.295760 5.332753 17 H 3.781829 5.576195 6.344135 5.906024 5.780548 18 N 2.610397 2.500782 3.437337 2.801106 2.716432 19 O 3.068213 2.946329 3.886780 3.424201 2.594246 20 H 2.455876 3.054520 3.801022 3.787879 2.693909 21 H 3.560474 2.598470 3.632730 2.489025 2.836893 11 12 13 14 15 11 C 0.000000 12 H 1.090784 0.000000 13 H 1.092905 1.773491 0.000000 14 H 1.091463 1.775399 1.771846 0.000000 15 H 3.356271 2.507827 4.098512 3.989176 0.000000 16 O 3.488454 2.748511 3.804270 4.433427 1.721870 17 H 4.363811 3.686826 4.648355 5.329814 2.283010 18 N 2.417031 2.666128 2.656567 3.376307 3.235221 19 O 3.685988 3.934161 4.023238 4.509848 3.846531 20 H 3.716699 3.873981 4.295049 4.412485 3.457465 21 H 2.737555 3.160017 2.565460 3.700876 4.105014 16 17 18 19 20 16 O 0.000000 17 H 0.958774 0.000000 18 N 2.729512 3.178375 0.000000 19 O 3.472823 3.588749 1.426884 0.000000 20 H 3.519032 3.663681 1.874140 0.966791 0.000000 21 H 3.304433 3.711136 1.016889 1.931954 2.664518 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0653461 1.2664165 1.0873593 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.8005747439 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.7866969929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784217145 A.U. after 8 cycles Convg = 0.4332D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.80D-02 5.65D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.88D-03 1.38D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.17D-04 3.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.62D-06 2.18D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 59 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 8.23D-09 1.51D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.67D-11 8.51D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290388 0.000022697 -0.000166619 2 8 -0.000351607 -0.000456695 -0.000140249 3 1 0.000140690 0.000014749 -0.000013377 4 8 0.001284825 -0.000657229 -0.000072131 5 1 0.000046384 -0.000047578 0.000005876 6 1 -0.000020448 0.000001485 0.000004368 7 6 -0.000304076 0.000333744 -0.000228669 8 1 -0.000046299 0.000024803 -0.000015447 9 1 -0.000024918 0.000040798 -0.000019767 10 1 -0.000016780 0.000033018 -0.000025493 11 6 -0.000627042 -0.000020792 -0.000057740 12 1 -0.000047642 -0.000029286 -0.000014326 13 1 -0.000046124 0.000011379 0.000005712 14 1 -0.000076756 0.000010392 -0.000002530 15 1 0.000099909 -0.000048498 -0.000010540 16 8 0.002086611 0.000551337 0.000611264 17 1 0.000122060 0.000025139 -0.000018895 18 7 0.000155155 -0.000214777 -0.000404296 19 8 -0.002151585 0.000268469 0.000498323 20 1 -0.000032958 0.000182675 0.000018477 21 1 0.000100989 -0.000045828 0.000046058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151585 RMS 0.000463636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.69724 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958764 -0.375901 0.110248 2 8 0 -0.416970 -0.654036 -1.155264 3 1 0 1.278757 0.946703 0.892330 4 8 0 2.239135 -1.064988 -0.923146 5 1 0 2.529150 -1.903094 -0.558620 6 1 0 0.533546 -0.882615 -1.064718 7 6 0 -2.472889 -0.370652 -0.041011 8 1 0 -2.809764 -1.339291 -0.414350 9 1 0 -2.954408 -0.179170 0.920910 10 1 0 -2.771783 0.403735 -0.749007 11 6 0 -0.484340 -1.361156 1.171525 12 1 0 0.605558 -1.394577 1.201449 13 1 0 -0.851961 -1.075353 2.160288 14 1 0 -0.862150 -2.358178 0.938103 15 1 0 2.415276 -0.397364 -0.224032 16 8 0 2.252807 0.801520 1.004159 17 1 0 2.666960 1.637556 0.783269 18 7 0 -0.429673 0.962501 0.508904 19 8 0 -0.662923 1.896278 -0.544473 20 1 0 -0.333593 1.406160 -1.309783 21 1 0 -0.999687 1.323919 1.269516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404429 0.000000 3 H 2.714302 3.103304 0.000000 4 O 3.430642 2.697712 2.874922 0.000000 5 H 3.865908 3.255111 3.433669 0.958859 0.000000 6 H 1.965780 0.981798 2.780608 1.721144 2.297814 7 C 1.521671 2.355562 4.084287 4.843907 5.257061 8 H 2.151633 2.596920 4.863043 5.081879 5.370539 9 H 2.162977 3.312792 4.380421 5.581944 5.935514 10 H 2.152485 2.613250 4.404053 5.224632 5.784255 11 C 1.523848 2.432797 2.917649 3.448576 3.516848 12 H 2.162295 2.673585 2.455675 2.700205 2.656434 13 H 2.168710 3.370402 3.199435 4.366067 4.416959 14 H 2.150372 2.735776 3.937996 3.841166 3.734728 15 H 3.390627 2.992439 2.084335 0.982603 1.546655 16 O 3.535475 3.729538 0.991139 2.683010 3.135854 17 H 4.201529 4.303479 1.554439 3.224691 3.788913 18 N 1.493379 2.320088 1.751000 3.644724 4.255100 19 O 2.383061 2.633944 2.595422 4.163464 4.962334 20 H 2.362852 2.067664 2.767684 3.588174 4.439674 21 H 2.057903 3.182990 2.340058 4.583079 5.119412 6 7 8 9 10 6 H 0.000000 7 C 3.216945 0.000000 8 H 3.436459 1.091388 0.000000 9 H 4.074724 1.092619 1.774746 0.000000 10 H 3.560839 1.090996 1.775269 1.778132 0.000000 11 C 2.503173 2.530942 2.814795 2.749751 3.469248 12 H 2.324393 3.474042 3.778662 3.772170 4.294722 13 H 3.515315 2.823071 3.245215 2.599901 3.786478 14 H 2.852462 2.739234 2.580787 3.020913 3.757819 15 H 2.117340 4.891663 5.312673 5.494725 5.274746 16 O 3.173707 4.979816 5.676695 5.299412 5.336509 17 H 3.783884 5.579461 6.347473 5.909248 5.783607 18 N 2.609316 2.500886 3.437364 2.801329 2.716623 19 O 3.069925 2.944218 3.885198 3.421364 2.591681 20 H 2.459772 3.056702 3.804040 3.789186 2.695199 21 H 3.559247 2.599879 3.633795 2.490328 2.839277 11 12 13 14 15 11 C 0.000000 12 H 1.090821 0.000000 13 H 1.092923 1.773594 0.000000 14 H 1.091457 1.775400 1.771858 0.000000 15 H 3.359204 2.510281 4.101157 3.992101 0.000000 16 O 3.492442 2.752307 3.807738 4.437455 1.723998 17 H 4.367346 3.690269 4.651759 5.333337 2.284491 18 N 2.416907 2.665921 2.656735 3.376115 3.237308 19 O 3.686112 3.935354 4.022693 4.509780 3.852114 20 H 3.719899 3.877166 4.297441 4.416175 3.462345 21 H 2.735839 3.157794 2.563553 3.699539 4.105541 16 17 18 19 20 16 O 0.000000 17 H 0.958787 0.000000 18 N 2.732561 3.181213 0.000000 19 O 3.478252 3.594156 1.426867 0.000000 20 H 3.522695 3.665751 1.874483 0.966630 0.000000 21 H 3.304850 3.712022 1.016892 1.931724 2.665188 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0644729 1.2646577 1.0857641 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.6431544145 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.6292873924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784262086 A.U. after 8 cycles Convg = 0.4883D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282801 0.000012812 -0.000165617 2 8 -0.000332936 -0.000498011 -0.000136842 3 1 0.000141331 0.000012391 -0.000011582 4 8 0.001238344 -0.000624972 -0.000045993 5 1 0.000046290 -0.000044763 0.000008552 6 1 -0.000022090 -0.000002934 0.000000652 7 6 -0.000312635 0.000328225 -0.000231977 8 1 -0.000034449 0.000036152 -0.000010552 9 1 -0.000021788 0.000040746 -0.000021743 10 1 -0.000008050 0.000023803 -0.000020030 11 6 -0.000598432 -0.000004645 -0.000059096 12 1 -0.000054949 -0.000026310 -0.000007011 13 1 -0.000036399 0.000013020 -0.000015228 14 1 -0.000075118 0.000004009 0.000004991 15 1 0.000104319 -0.000046948 -0.000009217 16 8 0.002006092 0.000521152 0.000560205 17 1 0.000117588 0.000018541 -0.000018551 18 7 0.000162970 -0.000217866 -0.000431332 19 8 -0.002127977 0.000319057 0.000555556 20 1 -0.000008331 0.000184120 0.000012995 21 1 0.000099023 -0.000047581 0.000041820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127977 RMS 0.000453539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.74348 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959354 -0.375882 0.109875 2 8 0 -0.417504 -0.654860 -1.155486 3 1 0 1.282203 0.947013 0.892001 4 8 0 2.241089 -1.065965 -0.923204 5 1 0 2.530334 -1.904222 -0.558404 6 1 0 0.533022 -0.882709 -1.064658 7 6 0 -2.473531 -0.369964 -0.041495 8 1 0 -2.810717 -1.338538 -0.414661 9 1 0 -2.954984 -0.178140 0.920387 10 1 0 -2.772039 0.404414 -0.749601 11 6 0 -0.485593 -1.361156 1.171397 12 1 0 0.604304 -1.395222 1.201221 13 1 0 -0.852937 -1.074926 2.160114 14 1 0 -0.864020 -2.358012 0.938257 15 1 0 2.417855 -0.398513 -0.224269 16 8 0 2.255960 0.802319 1.005024 17 1 0 2.669924 1.638100 0.782794 18 7 0 -0.429373 0.962093 0.508108 19 8 0 -0.666296 1.896834 -0.543545 20 1 0 -0.333427 1.410747 -1.309717 21 1 0 -0.997252 1.322756 1.270677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404482 0.000000 3 H 2.717783 3.105994 0.000000 4 O 3.433119 2.700200 2.875154 0.000000 5 H 3.867859 3.256863 3.433809 0.958862 0.000000 6 H 1.965601 0.981664 2.781667 1.723684 2.299790 7 C 1.521736 2.355715 4.087955 4.846594 5.259259 8 H 2.151601 2.596865 4.866528 5.084649 5.372846 9 H 2.163001 3.312902 4.384122 5.584464 5.937582 10 H 2.152531 2.613550 4.407510 5.227199 5.786321 11 C 1.523825 2.432669 2.920754 3.450984 3.518941 12 H 2.162202 2.673256 2.457891 2.701974 2.657998 13 H 2.168748 3.370351 3.202369 4.368058 4.418664 14 H 2.150383 2.735665 3.941015 3.843973 3.737319 15 H 3.393774 2.995353 2.084755 0.982471 1.546434 16 O 3.539448 3.733441 0.990915 2.684915 3.137666 17 H 4.204831 4.306600 1.554123 3.225879 3.790296 18 N 1.493200 2.319962 1.754164 3.645963 4.255945 19 O 2.382872 2.635813 2.599923 4.168357 4.966556 20 H 2.366235 2.073062 2.769994 3.593275 4.444616 21 H 2.057734 3.183291 2.341045 4.583225 5.118865 6 7 8 9 10 6 H 0.000000 7 C 3.217007 0.000000 8 H 3.436694 1.091367 0.000000 9 H 4.074679 1.092616 1.774736 0.000000 10 H 3.560811 1.090956 1.775264 1.778117 0.000000 11 C 2.503284 2.530902 2.814656 2.749622 3.469194 12 H 2.324212 3.473984 3.778446 3.772093 4.294659 13 H 3.515251 2.823186 3.245283 2.599952 3.786535 14 H 2.853053 2.739119 2.580570 3.020644 3.757713 15 H 2.119740 4.894883 5.315812 5.497836 5.277847 16 O 3.176699 4.983727 5.680667 5.303055 5.340207 17 H 3.786015 5.582733 6.350724 5.912465 5.786638 18 N 2.608274 2.501004 3.437325 2.801574 2.716786 19 O 3.071772 2.942198 3.883656 3.418583 2.589195 20 H 2.463884 3.059308 3.807447 3.790842 2.696899 21 H 3.558034 2.601249 3.634763 2.491608 2.841610 11 12 13 14 15 11 C 0.000000 12 H 1.090837 0.000000 13 H 1.092900 1.773588 0.000000 14 H 1.091459 1.775412 1.771826 0.000000 15 H 3.362228 2.512851 4.103766 3.995223 0.000000 16 O 3.496343 2.756020 3.810974 4.441443 1.726084 17 H 4.370794 3.693631 4.654897 5.336838 2.285937 18 N 2.416733 2.665676 2.656685 3.375951 3.239496 19 O 3.686214 3.936529 4.021935 4.509828 3.857790 20 H 3.723241 3.880414 4.299789 4.420233 3.467156 21 H 2.734051 3.155505 2.561407 3.698150 4.106164 16 17 18 19 20 16 O 0.000000 17 H 0.958792 0.000000 18 N 2.735592 3.184035 0.000000 19 O 3.483619 3.599511 1.426831 0.000000 20 H 3.526064 3.667479 1.874829 0.966489 0.000000 21 H 3.305270 3.712903 1.016895 1.931449 2.665865 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0636136 1.2629123 1.0841650 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.4863639201 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.4725077021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784305613 A.U. after 8 cycles Convg = 0.4914D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247369 0.000004199 -0.000188308 2 8 -0.000317411 -0.000542176 -0.000140632 3 1 0.000129082 0.000012650 -0.000016845 4 8 0.001166784 -0.000587068 -0.000010717 5 1 0.000041903 -0.000042772 0.000009439 6 1 -0.000017580 -0.000002468 0.000004485 7 6 -0.000260357 0.000328598 -0.000228168 8 1 -0.000042920 0.000024185 -0.000013867 9 1 -0.000021284 0.000042609 -0.000019889 10 1 -0.000010843 0.000031611 -0.000027151 11 6 -0.000570682 -0.000008330 -0.000050125 12 1 -0.000043469 -0.000026547 -0.000011337 13 1 -0.000043285 0.000013973 0.000004647 14 1 -0.000069798 0.000009756 0.000000645 15 1 0.000091809 -0.000043116 -0.000006987 16 8 0.001905580 0.000475699 0.000503123 17 1 0.000113983 0.000020423 -0.000020963 18 7 0.000174019 -0.000217898 -0.000430629 19 8 -0.002090044 0.000344508 0.000575379 20 1 0.000009760 0.000209734 0.000024146 21 1 0.000102120 -0.000047568 0.000043752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090044 RMS 0.000438011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.78972 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959865 -0.375883 0.109455 2 8 0 -0.417999 -0.655801 -1.155716 3 1 0 1.285532 0.947330 0.891534 4 8 0 2.242942 -1.066900 -0.923192 5 1 0 2.531374 -1.905315 -0.558103 6 1 0 0.532565 -0.882812 -1.064582 7 6 0 -2.474079 -0.369240 -0.042007 8 1 0 -2.811730 -1.337751 -0.414955 9 1 0 -2.955461 -0.177000 0.919834 10 1 0 -2.772204 0.405145 -0.750246 11 6 0 -0.486810 -1.361169 1.171302 12 1 0 0.603104 -1.395893 1.201009 13 1 0 -0.853969 -1.074630 2.160019 14 1 0 -0.865810 -2.357827 0.938273 15 1 0 2.420200 -0.399609 -0.224399 16 8 0 2.259006 0.803074 1.005799 17 1 0 2.672842 1.638574 0.782218 18 7 0 -0.429015 0.961674 0.507270 19 8 0 -0.669746 1.897470 -0.542524 20 1 0 -0.332553 1.416068 -1.309558 21 1 0 -0.994623 1.321538 1.271908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404504 0.000000 3 H 2.721093 3.108581 0.000000 4 O 3.435380 2.702531 2.875236 0.000000 5 H 3.869566 3.258408 3.433824 0.958865 0.000000 6 H 1.965372 0.981535 2.782582 1.726055 2.301579 7 C 1.521784 2.355829 4.091397 4.849072 5.261220 8 H 2.151650 2.596869 4.869914 5.087373 5.375069 9 H 2.163024 3.312986 4.387589 5.586775 5.939421 10 H 2.152595 2.613866 4.410740 5.229581 5.788185 11 C 1.523841 2.432549 2.923804 3.453266 3.520848 12 H 2.162125 2.672928 2.460117 2.703614 2.659362 13 H 2.168934 3.370399 3.205439 4.370024 4.420268 14 H 2.150323 2.735365 3.943921 3.846541 3.739621 15 H 3.396596 2.998060 2.084951 0.982349 1.546243 16 O 3.543233 3.737221 0.990716 2.686646 3.139322 17 H 4.207993 4.309645 1.553833 3.226891 3.791519 18 N 1.493022 2.319885 1.757138 3.647010 4.256588 19 O 2.382724 2.637910 2.604304 4.173265 4.970772 20 H 2.370275 2.079329 2.771771 3.598275 4.449533 21 H 2.057606 3.183665 2.341756 4.583113 5.118024 6 7 8 9 10 6 H 0.000000 7 C 3.217036 0.000000 8 H 3.437047 1.091381 0.000000 9 H 4.074604 1.092622 1.774729 0.000000 10 H 3.560778 1.090942 1.775295 1.778102 0.000000 11 C 2.503423 2.530865 2.814607 2.749496 3.469185 12 H 2.324033 3.473926 3.778334 3.772021 4.294630 13 H 3.515298 2.823340 3.245389 2.600012 3.786688 14 H 2.853515 2.738970 2.580385 3.020428 3.757586 15 H 2.121923 4.897771 5.318789 5.500596 5.280645 16 O 3.179510 4.987415 5.684543 5.306467 5.343699 17 H 3.787986 5.585826 6.353917 5.915491 5.789501 18 N 2.607198 2.501065 3.437322 2.801735 2.716912 19 O 3.073770 2.940087 3.882142 3.415613 2.586603 20 H 2.468459 3.062703 3.811844 3.793113 2.699388 21 H 3.556775 2.602671 3.635822 2.492882 2.844060 11 12 13 14 15 11 C 0.000000 12 H 1.090872 0.000000 13 H 1.092919 1.773689 0.000000 14 H 1.091453 1.775403 1.771834 0.000000 15 H 3.365010 2.515195 4.106250 3.998036 0.000000 16 O 3.500121 2.759633 3.814264 4.445259 1.727952 17 H 4.374156 3.696916 4.658134 5.340190 2.287202 18 N 2.416584 2.665457 2.656821 3.375743 3.241366 19 O 3.686379 3.937803 4.021325 4.509850 3.863359 20 H 3.727131 3.884009 4.302722 4.424861 3.471585 21 H 2.732199 3.153124 2.559326 3.696706 4.106373 16 17 18 19 20 16 O 0.000000 17 H 0.958806 0.000000 18 N 2.738456 3.186739 0.000000 19 O 3.488924 3.604838 1.426791 0.000000 20 H 3.528854 3.668437 1.875271 0.966326 0.000000 21 H 3.305407 3.713571 1.016900 1.931167 2.666690 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0627565 1.2612692 1.0826155 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.3345619313 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.3207159950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784347990 A.U. after 8 cycles Convg = 0.5454D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226125 -0.000004208 -0.000194315 2 8 -0.000294381 -0.000575825 -0.000139356 3 1 0.000125121 0.000011236 -0.000018026 4 8 0.001098566 -0.000553840 0.000018859 5 1 0.000038953 -0.000039883 0.000011756 6 1 -0.000016471 -0.000004971 0.000002493 7 6 -0.000241889 0.000325865 -0.000232399 8 1 -0.000037064 0.000029914 -0.000010747 9 1 -0.000017168 0.000043637 -0.000021185 10 1 -0.000005639 0.000026427 -0.000024859 11 6 -0.000540630 -0.000001713 -0.000043952 12 1 -0.000046033 -0.000025429 -0.000006817 13 1 -0.000038040 0.000012462 -0.000004666 14 1 -0.000066455 0.000007086 0.000002043 15 1 0.000088096 -0.000040353 -0.000004321 16 8 0.001805851 0.000443934 0.000446754 17 1 0.000108522 0.000015221 -0.000021229 18 7 0.000186720 -0.000215962 -0.000445245 19 8 -0.002055439 0.000382265 0.000607922 20 1 0.000028682 0.000214040 0.000037190 21 1 0.000104824 -0.000049902 0.000040100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055439 RMS 0.000424477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.83596 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960352 -0.375897 0.109009 2 8 0 -0.418480 -0.656797 -1.155956 3 1 0 1.288803 0.947631 0.891018 4 8 0 2.244753 -1.067813 -0.923137 5 1 0 2.532391 -1.906375 -0.557754 6 1 0 0.532125 -0.882966 -1.064518 7 6 0 -2.474599 -0.368508 -0.042533 8 1 0 -2.812710 -1.336959 -0.415228 9 1 0 -2.955896 -0.175810 0.919263 10 1 0 -2.772319 0.405854 -0.750933 11 6 0 -0.488005 -1.361170 1.171206 12 1 0 0.601917 -1.396553 1.200841 13 1 0 -0.854987 -1.074294 2.159896 14 1 0 -0.867567 -2.357645 0.938328 15 1 0 2.422507 -0.400668 -0.224494 16 8 0 2.261993 0.803797 1.006515 17 1 0 2.675729 1.639006 0.781625 18 7 0 -0.428634 0.961247 0.506406 19 8 0 -0.673216 1.898159 -0.541436 20 1 0 -0.331339 1.421622 -1.309238 21 1 0 -0.991912 1.320260 1.273162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404517 0.000000 3 H 2.724328 3.111126 0.000000 4 O 3.437553 2.704800 2.875241 0.000000 5 H 3.871201 3.259897 3.433774 0.958868 0.000000 6 H 1.965140 0.981409 2.783482 1.728366 2.303310 7 C 1.521829 2.355939 4.094745 4.851471 5.263121 8 H 2.151673 2.596852 4.873196 5.090023 5.377235 9 H 2.163040 3.313059 4.390944 5.588994 5.941190 10 H 2.152640 2.614160 4.413869 5.231860 5.789963 11 C 1.523857 2.432418 2.926792 3.455473 3.522690 12 H 2.162064 2.672628 2.462316 2.705228 2.660697 13 H 2.169101 3.370418 3.208437 4.371901 4.421800 14 H 2.150280 2.735066 3.946774 3.849059 3.741874 15 H 3.399349 3.000737 2.085081 0.982232 1.546057 16 O 3.546929 3.740929 0.990519 2.688267 3.140874 17 H 4.211096 4.312662 1.553554 3.227820 3.792652 18 N 1.492850 2.319831 1.760030 3.647969 4.257155 19 O 2.382615 2.640137 2.608629 4.178184 4.975003 20 H 2.374480 2.085884 2.773204 3.603139 4.454351 21 H 2.057473 3.184053 2.342338 4.582861 5.117044 6 7 8 9 10 6 H 0.000000 7 C 3.217066 0.000000 8 H 3.437384 1.091383 0.000000 9 H 4.074525 1.092626 1.774721 0.000000 10 H 3.560723 1.090919 1.775311 1.778085 0.000000 11 C 2.503559 2.530830 2.814536 2.749371 3.469162 12 H 2.323896 3.473875 3.778215 3.771940 4.294597 13 H 3.515329 2.823469 3.245449 2.600051 3.786810 14 H 2.853981 2.738851 2.580212 3.020246 3.757474 15 H 2.124098 4.900591 5.321702 5.503268 5.283354 16 O 3.182262 4.991003 5.688304 5.309766 5.347082 17 H 3.789937 5.588849 6.357027 5.918421 5.792291 18 N 2.606144 2.501111 3.437292 2.801857 2.717024 19 O 3.075893 2.937969 3.880638 3.412567 2.584008 20 H 2.473173 3.066377 3.816572 3.795564 2.702198 21 H 3.555509 2.604103 3.636864 2.494134 2.846568 11 12 13 14 15 11 C 0.000000 12 H 1.090899 0.000000 13 H 1.092923 1.773755 0.000000 14 H 1.091450 1.775386 1.771830 0.000000 15 H 3.367732 2.517522 4.108656 4.000813 0.000000 16 O 3.503812 2.763179 3.817470 4.448991 1.729707 17 H 4.377447 3.700143 4.661285 5.343475 2.288376 18 N 2.416424 2.665239 2.656922 3.375539 3.243152 19 O 3.686552 3.939114 4.020660 4.509915 3.868921 20 H 3.731096 3.887618 4.305659 4.429667 3.475784 21 H 2.730271 3.150649 2.557133 3.695208 4.106436 16 17 18 19 20 16 O 0.000000 17 H 0.958815 0.000000 18 N 2.741237 3.189385 0.000000 19 O 3.494171 3.610136 1.426743 0.000000 20 H 3.531260 3.668981 1.875627 0.966172 0.000000 21 H 3.305410 3.714135 1.016900 1.930880 2.667475 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0619207 1.2596777 1.0810889 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.1863567598 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.1725208575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784388989 A.U. after 8 cycles Convg = 0.5760D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204308 -0.000008865 -0.000198972 2 8 -0.000273426 -0.000572702 -0.000139640 3 1 0.000118647 0.000010775 -0.000020116 4 8 0.001034468 -0.000525337 0.000045628 5 1 0.000035974 -0.000037369 0.000013541 6 1 -0.000014601 -0.000006577 0.000001984 7 6 -0.000217339 0.000322037 -0.000233486 8 1 -0.000035558 0.000029371 -0.000009443 9 1 -0.000014865 0.000044670 -0.000021515 10 1 -0.000002521 0.000026018 -0.000025784 11 6 -0.000514353 0.000001216 -0.000039972 12 1 -0.000043373 -0.000024557 -0.000006020 13 1 -0.000037236 0.000012470 -0.000004692 14 1 -0.000063303 0.000006590 0.000002330 15 1 0.000083291 -0.000038184 -0.000002756 16 8 0.001712841 0.000413422 0.000396158 17 1 0.000103995 0.000013335 -0.000021882 18 7 0.000195851 -0.000211777 -0.000442729 19 8 -0.002009323 0.000408123 0.000629062 20 1 0.000039455 0.000188152 0.000038366 21 1 0.000105683 -0.000050812 0.000039936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009323 RMS 0.000409603 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= -0.0001697296 Current lowest Hessian eigenvalue = 0.0000605519 Pt 84 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.88220 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960816 -0.375915 0.108550 2 8 0 -0.418941 -0.657788 -1.156209 3 1 0 1.292061 0.947936 0.890430 4 8 0 2.246539 -1.068724 -0.923035 5 1 0 2.533378 -1.907429 -0.557346 6 1 0 0.531706 -0.883146 -1.064471 7 6 0 -2.475090 -0.367747 -0.043088 8 1 0 -2.813694 -1.336141 -0.415491 9 1 0 -2.956298 -0.174533 0.918651 10 1 0 -2.772367 0.406579 -0.751678 11 6 0 -0.489196 -1.361170 1.171110 12 1 0 0.600731 -1.397227 1.200687 13 1 0 -0.856020 -1.073941 2.159761 14 1 0 -0.869327 -2.357463 0.938389 15 1 0 2.424796 -0.401712 -0.224552 16 8 0 2.264967 0.804505 1.007180 17 1 0 2.678633 1.639408 0.780987 18 7 0 -0.428228 0.960817 0.505546 19 8 0 -0.676730 1.898857 -0.540309 20 1 0 -0.330293 1.426869 -1.308749 21 1 0 -0.989095 1.318909 1.274496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404527 0.000000 3 H 2.727522 3.113616 0.000000 4 O 3.439663 2.707032 2.875170 0.000000 5 H 3.872770 3.261353 3.433662 0.958870 0.000000 6 H 1.964913 0.981290 2.784356 1.730635 2.305000 7 C 1.521869 2.356037 4.098037 4.853808 5.264962 8 H 2.151699 2.596858 4.876439 5.092649 5.379375 9 H 2.163046 3.313120 4.394234 5.591145 5.942899 10 H 2.152674 2.614410 4.416918 5.234052 5.791660 11 C 1.523872 2.432302 2.929783 3.457632 3.524474 12 H 2.162006 2.672351 2.464546 2.706805 2.661975 13 H 2.169260 3.370442 3.211455 4.373732 4.423279 14 H 2.150240 2.734791 3.949628 3.851541 3.744083 15 H 3.402057 3.003397 2.085143 0.982119 1.545874 16 O 3.550578 3.744584 0.990327 2.689806 3.142352 17 H 4.214177 4.315646 1.553284 3.228680 3.793717 18 N 1.492685 2.319784 1.762867 3.648871 4.257662 19 O 2.382501 2.642389 2.612930 4.183123 4.979247 20 H 2.378303 2.092109 2.774490 3.607883 4.459009 21 H 2.057343 3.184452 2.342819 4.582495 5.115928 6 7 8 9 10 6 H 0.000000 7 C 3.217091 0.000000 8 H 3.437743 1.091386 0.000000 9 H 4.074442 1.092629 1.774712 0.000000 10 H 3.560636 1.090896 1.775331 1.778067 0.000000 11 C 2.503711 2.530798 2.814466 2.749261 3.469138 12 H 2.323787 3.473828 3.778103 3.771868 4.294559 13 H 3.515375 2.823587 3.245483 2.600088 3.786925 14 H 2.854462 2.738748 2.580049 3.020103 3.757368 15 H 2.126272 4.903362 5.324602 5.505878 5.285990 16 O 3.184980 4.994534 5.692025 5.312999 5.350389 17 H 3.791871 5.591836 6.360118 5.921299 5.795026 18 N 2.605115 2.501144 3.437262 2.801930 2.717126 19 O 3.078084 2.935782 3.879098 3.409390 2.581330 20 H 2.477677 3.069641 3.820918 3.797592 2.704634 21 H 3.554244 2.605574 3.637926 2.495372 2.849173 11 12 13 14 15 11 C 0.000000 12 H 1.090925 0.000000 13 H 1.092928 1.773827 0.000000 14 H 1.091448 1.775366 1.771823 0.000000 15 H 3.370427 2.519835 4.111033 4.003578 0.000000 16 O 3.507483 2.766722 3.820675 4.452704 1.731378 17 H 4.380731 3.703374 4.664446 5.346753 2.289479 18 N 2.416261 2.665024 2.657005 3.375338 3.244884 19 O 3.686719 3.940450 4.019957 4.509978 3.874504 20 H 3.734717 3.890963 4.308248 4.434113 3.479900 21 H 2.728261 3.148077 2.554825 3.693646 4.106377 16 17 18 19 20 16 O 0.000000 17 H 0.958825 0.000000 18 N 2.743970 3.192012 0.000000 19 O 3.499415 3.615467 1.426704 0.000000 20 H 3.533587 3.669578 1.875756 0.966069 0.000000 21 H 3.305297 3.714633 1.016900 1.930655 2.668114 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0611302 1.2581154 1.0795799 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 460.0416304811 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 460.0278043887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784428105 A.U. after 8 cycles Convg = 0.5666D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185367 -0.000008815 -0.000191411 2 8 -0.000249484 -0.000529401 -0.000140079 3 1 0.000112367 0.000010619 -0.000021158 4 8 0.000971396 -0.000500122 0.000070742 5 1 0.000033275 -0.000035418 0.000014889 6 1 -0.000012994 -0.000006457 0.000001361 7 6 -0.000194840 0.000318077 -0.000233171 8 1 -0.000033623 0.000028750 -0.000008517 9 1 -0.000013044 0.000045457 -0.000021895 10 1 -0.000001049 0.000024352 -0.000026448 11 6 -0.000488275 0.000001253 -0.000038412 12 1 -0.000041522 -0.000024010 -0.000004917 13 1 -0.000035657 0.000012367 -0.000004900 14 1 -0.000060369 0.000006487 0.000002368 15 1 0.000078184 -0.000035047 -0.000000609 16 8 0.001624619 0.000385533 0.000346802 17 1 0.000099454 0.000011268 -0.000022231 18 7 0.000193395 -0.000200492 -0.000413280 19 8 -0.001929287 0.000391208 0.000620122 20 1 0.000028986 0.000155217 0.000032743 21 1 0.000103835 -0.000050825 0.000038002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929287 RMS 0.000389748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.92844 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961266 -0.375929 0.108094 2 8 0 -0.419384 -0.658724 -1.156478 3 1 0 1.295354 0.948263 0.889784 4 8 0 2.248323 -1.069646 -0.922878 5 1 0 2.534352 -1.908492 -0.556872 6 1 0 0.531305 -0.883307 -1.064445 7 6 0 -2.475560 -0.366951 -0.043676 8 1 0 -2.814681 -1.335296 -0.415739 9 1 0 -2.956684 -0.173154 0.917991 10 1 0 -2.772376 0.407307 -0.752495 11 6 0 -0.490401 -1.361174 1.171008 12 1 0 0.599529 -1.397934 1.200545 13 1 0 -0.857076 -1.073572 2.159610 14 1 0 -0.871122 -2.357278 0.938453 15 1 0 2.427088 -0.402752 -0.224564 16 8 0 2.267970 0.805208 1.007796 17 1 0 2.681605 1.639781 0.780293 18 7 0 -0.427810 0.960389 0.504715 19 8 0 -0.680284 1.899523 -0.539173 20 1 0 -0.329888 1.431527 -1.308190 21 1 0 -0.986226 1.317500 1.275898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404546 0.000000 3 H 2.730724 3.116074 0.000000 4 O 3.441745 2.709259 2.875039 0.000000 5 H 3.874310 3.262821 3.433508 0.958873 0.000000 6 H 1.964700 0.981181 2.785216 1.732892 2.306693 7 C 1.521907 2.356123 4.101332 4.856114 5.266776 8 H 2.151729 2.596901 4.879694 5.095270 5.381508 9 H 2.163041 3.313170 4.397522 5.593264 5.944586 10 H 2.152717 2.614612 4.419970 5.236205 5.793320 11 C 1.523880 2.432215 2.932833 3.459763 3.526224 12 H 2.161949 2.672109 2.466857 2.708361 2.663217 13 H 2.169396 3.370476 3.214534 4.375529 4.424721 14 H 2.150202 2.734573 3.952541 3.854023 3.746286 15 H 3.404750 3.006058 2.085146 0.982012 1.545700 16 O 3.554224 3.748205 0.990139 2.691276 3.143774 17 H 4.217280 4.318604 1.553023 3.229477 3.794725 18 N 1.492524 2.319732 1.765706 3.649760 4.258151 19 O 2.382348 2.644572 2.617242 4.188070 4.983491 20 H 2.381469 2.097659 2.775977 3.612687 4.463640 21 H 2.057205 3.184843 2.343294 4.582073 5.114738 6 7 8 9 10 6 H 0.000000 7 C 3.217115 0.000000 8 H 3.438130 1.091387 0.000000 9 H 4.074364 1.092631 1.774704 0.000000 10 H 3.560520 1.090871 1.775348 1.778040 0.000000 11 C 2.503895 2.530769 2.814377 2.749175 3.469121 12 H 2.323720 3.473784 3.777979 3.771813 4.294531 13 H 3.515442 2.823698 3.245480 2.600139 3.787048 14 H 2.854994 2.738649 2.579866 3.019998 3.757260 15 H 2.128457 4.906114 5.327507 5.508462 5.288604 16 O 3.187675 4.998062 5.695749 5.316227 5.353694 17 H 3.793788 5.594841 6.363234 5.924188 5.797788 18 N 2.604108 2.501168 3.437231 2.801950 2.717254 19 O 3.080260 2.933502 3.877491 3.406070 2.578577 20 H 2.481839 3.072039 3.824392 3.798808 2.706209 21 H 3.552979 2.607061 3.638985 2.496568 2.851870 11 12 13 14 15 11 C 0.000000 12 H 1.090949 0.000000 13 H 1.092932 1.773899 0.000000 14 H 1.091445 1.775344 1.771813 0.000000 15 H 3.373120 2.522161 4.113396 4.006367 0.000000 16 O 3.511191 2.770322 3.823925 4.456459 1.732973 17 H 4.384064 3.706666 4.667662 5.350081 2.290515 18 N 2.416096 2.664824 2.657055 3.375139 3.246605 19 O 3.686858 3.941796 4.019201 4.510005 3.880104 20 H 3.737830 3.894023 4.310346 4.437948 3.484214 21 H 2.726196 3.145454 2.552421 3.692034 4.106260 16 17 18 19 20 16 O 0.000000 17 H 0.958835 0.000000 18 N 2.746707 3.194680 0.000000 19 O 3.504688 3.620878 1.426681 0.000000 20 H 3.536232 3.670726 1.875683 0.966015 0.000000 21 H 3.305165 3.715168 1.016898 1.930501 2.668575 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0604070 1.2565567 1.0780801 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.8998195059 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.8860031622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784464899 A.U. after 8 cycles Convg = 0.5342D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168751 -0.000003467 -0.000175640 2 8 -0.000222118 -0.000467345 -0.000138525 3 1 0.000105964 0.000010621 -0.000021222 4 8 0.000906940 -0.000475497 0.000094445 5 1 0.000030300 -0.000033144 0.000015903 6 1 -0.000011849 -0.000004982 0.000000840 7 6 -0.000175296 0.000311680 -0.000230126 8 1 -0.000031404 0.000027462 -0.000007629 9 1 -0.000012045 0.000045617 -0.000022020 10 1 0.000000546 0.000022665 -0.000026957 11 6 -0.000462694 -0.000002059 -0.000038553 12 1 -0.000039168 -0.000023340 -0.000004280 13 1 -0.000033830 0.000011933 -0.000005022 14 1 -0.000057334 0.000006226 0.000002184 15 1 0.000072873 -0.000032891 0.000000569 16 8 0.001536310 0.000359415 0.000298645 17 1 0.000094766 0.000009461 -0.000022438 18 7 0.000184918 -0.000185520 -0.000365794 19 8 -0.001820792 0.000337468 0.000587409 20 1 0.000004496 0.000134211 0.000022274 21 1 0.000098168 -0.000048514 0.000035938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820792 RMS 0.000365800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.97468 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961702 -0.375930 0.107649 2 8 0 -0.419805 -0.659597 -1.156756 3 1 0 1.298678 0.948612 0.889099 4 8 0 2.250101 -1.070585 -0.922666 5 1 0 2.535300 -1.909570 -0.556324 6 1 0 0.530928 -0.883425 -1.064432 7 6 0 -2.476012 -0.366120 -0.044294 8 1 0 -2.815663 -1.334428 -0.415974 9 1 0 -2.957069 -0.171677 0.917280 10 1 0 -2.772343 0.408036 -0.753387 11 6 0 -0.491620 -1.361188 1.170900 12 1 0 0.598310 -1.398671 1.200409 13 1 0 -0.858151 -1.073197 2.159446 14 1 0 -0.872950 -2.357094 0.938512 15 1 0 2.429380 -0.403791 -0.224534 16 8 0 2.271005 0.805909 1.008358 17 1 0 2.684637 1.640136 0.779542 18 7 0 -0.427381 0.959963 0.503923 19 8 0 -0.683863 1.900136 -0.538035 20 1 0 -0.330241 1.435705 -1.307697 21 1 0 -0.983356 1.316071 1.277327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404578 0.000000 3 H 2.733934 3.118501 0.000000 4 O 3.443802 2.711477 2.874866 0.000000 5 H 3.875814 3.264291 3.433320 0.958875 0.000000 6 H 1.964502 0.981079 2.786052 1.735132 2.308388 7 C 1.521945 2.356202 4.104635 4.858389 5.268553 8 H 2.151760 2.596977 4.882960 5.097874 5.383613 9 H 2.163032 3.313215 4.400821 5.595360 5.946250 10 H 2.152768 2.614763 4.423031 5.238313 5.794930 11 C 1.523880 2.432153 2.935942 3.461863 3.527926 12 H 2.161888 2.671893 2.469244 2.709889 2.664405 13 H 2.169510 3.370521 3.217672 4.377288 4.426109 14 H 2.150167 2.734407 3.955515 3.856492 3.748463 15 H 3.407427 3.008709 2.085104 0.981907 1.545533 16 O 3.557866 3.751784 0.989952 2.692678 3.145140 17 H 4.220397 4.321526 1.552768 3.230223 3.795689 18 N 1.492362 2.319674 1.768551 3.650642 4.258617 19 O 2.382138 2.646655 2.621561 4.193003 4.987706 20 H 2.384108 2.102641 2.777869 3.617721 4.468418 21 H 2.057057 3.185218 2.343806 4.581630 5.113509 6 7 8 9 10 6 H 0.000000 7 C 3.217137 0.000000 8 H 3.438542 1.091389 0.000000 9 H 4.074296 1.092633 1.774697 0.000000 10 H 3.560368 1.090845 1.775361 1.778009 0.000000 11 C 2.504111 2.530744 2.814261 2.749127 3.469111 12 H 2.323688 3.473744 3.777835 3.771789 4.294509 13 H 3.515530 2.823810 3.245441 2.600225 3.787186 14 H 2.855583 2.738556 2.579654 3.019942 3.757148 15 H 2.130633 4.908846 5.330404 5.511029 5.291188 16 O 3.190325 5.001589 5.699470 5.319466 5.356996 17 H 3.795664 5.597862 6.366364 5.927097 5.800567 18 N 2.603108 2.501185 3.437198 2.801927 2.717406 19 O 3.082373 2.931125 3.875807 3.402619 2.575750 20 H 2.485790 3.073612 3.827026 3.799266 2.706885 21 H 3.551714 2.608537 3.640022 2.497713 2.854610 11 12 13 14 15 11 C 0.000000 12 H 1.090973 0.000000 13 H 1.092936 1.773969 0.000000 14 H 1.091441 1.775322 1.771804 0.000000 15 H 3.375808 2.524493 4.115741 4.009170 0.000000 16 O 3.514943 2.773979 3.827226 4.460259 1.734497 17 H 4.387450 3.710018 4.670938 5.353460 2.291498 18 N 2.415932 2.664637 2.657078 3.374947 3.248316 19 O 3.686957 3.943131 4.018394 4.509984 3.885698 20 H 3.740601 3.896985 4.312119 4.441319 3.488911 21 H 2.724123 3.142834 2.549983 3.690409 4.106127 16 17 18 19 20 16 O 0.000000 17 H 0.958845 0.000000 18 N 2.749450 3.197383 0.000000 19 O 3.509973 3.626349 1.426669 0.000000 20 H 3.539383 3.672581 1.875562 0.965984 0.000000 21 H 3.305068 3.715775 1.016895 1.930380 2.668937 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0597539 1.2550015 1.0765912 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.7609014365 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.7470948668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784499241 A.U. after 8 cycles Convg = 0.5079D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151776 0.000000272 -0.000157451 2 8 -0.000195700 -0.000406027 -0.000133340 3 1 0.000099463 0.000010784 -0.000020777 4 8 0.000840912 -0.000453581 0.000114319 5 1 0.000027221 -0.000031120 0.000016922 6 1 -0.000010816 -0.000002809 0.000000380 7 6 -0.000158062 0.000302833 -0.000224766 8 1 -0.000028789 0.000026419 -0.000006644 9 1 -0.000011128 0.000045196 -0.000022147 10 1 0.000001169 0.000020941 -0.000027305 11 6 -0.000435815 -0.000007466 -0.000038738 12 1 -0.000036619 -0.000022611 -0.000004292 13 1 -0.000032029 0.000010848 -0.000005033 14 1 -0.000054523 0.000005667 0.000001746 15 1 0.000068038 -0.000030785 0.000001889 16 8 0.001448534 0.000336800 0.000253635 17 1 0.000089818 0.000007546 -0.000022654 18 7 0.000172492 -0.000169894 -0.000320628 19 8 -0.001703586 0.000279577 0.000547328 20 1 -0.000019291 0.000122794 0.000013974 21 1 0.000090486 -0.000045384 0.000033586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703586 RMS 0.000341240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.02092 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962122 -0.375924 0.107217 2 8 0 -0.420205 -0.660417 -1.157039 3 1 0 1.302024 0.948988 0.888391 4 8 0 2.251861 -1.071547 -0.922398 5 1 0 2.536205 -1.910668 -0.555699 6 1 0 0.530577 -0.883487 -1.064429 7 6 0 -2.476446 -0.365261 -0.044935 8 1 0 -2.816631 -1.333546 -0.416192 9 1 0 -2.957450 -0.170120 0.916525 10 1 0 -2.772282 0.408758 -0.754345 11 6 0 -0.492844 -1.361218 1.170784 12 1 0 0.597084 -1.399439 1.200266 13 1 0 -0.859231 -1.072837 2.159275 14 1 0 -0.874800 -2.356917 0.938557 15 1 0 2.431662 -0.404835 -0.224463 16 8 0 2.274062 0.806614 1.008866 17 1 0 2.687713 1.640476 0.778723 18 7 0 -0.426952 0.959543 0.503162 19 8 0 -0.687455 1.900706 -0.536892 20 1 0 -0.331198 1.439614 -1.307314 21 1 0 -0.980531 1.314638 1.278745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404619 0.000000 3 H 2.737149 3.120904 0.000000 4 O 3.445822 2.713673 2.874666 0.000000 5 H 3.877266 3.265746 3.433108 0.958877 0.000000 6 H 1.964313 0.980980 2.786863 1.737343 2.310076 7 C 1.521986 2.356272 4.107942 4.860624 5.270278 8 H 2.151789 2.597078 4.886227 5.100441 5.385664 9 H 2.163023 3.313257 4.404125 5.597422 5.947873 10 H 2.152834 2.614873 4.426105 5.240377 5.796484 11 C 1.523876 2.432110 2.939107 3.463918 3.529558 12 H 2.161820 2.671689 2.471703 2.711365 2.665512 13 H 2.169612 3.370575 3.220861 4.378995 4.427418 14 H 2.150136 2.734281 3.958546 3.858929 3.750585 15 H 3.410076 3.011339 2.085033 0.981807 1.545373 16 O 3.561496 3.755316 0.989768 2.694022 3.146459 17 H 4.223516 4.324400 1.552519 3.230920 3.796612 18 N 1.492197 2.319609 1.771404 3.651518 4.259061 19 O 2.381882 2.648651 2.625876 4.197913 4.991884 20 H 2.386449 2.107281 2.780153 3.623020 4.473400 21 H 2.056895 3.185569 2.344383 4.581186 5.112261 6 7 8 9 10 6 H 0.000000 7 C 3.217159 0.000000 8 H 3.438977 1.091390 0.000000 9 H 4.074236 1.092635 1.774690 0.000000 10 H 3.560186 1.090819 1.775369 1.777975 0.000000 11 C 2.504355 2.530727 2.814115 2.749117 3.469117 12 H 2.323677 3.473707 3.777662 3.771797 4.294498 13 H 3.515634 2.823932 3.245368 2.600355 3.787356 14 H 2.856226 2.738471 2.579407 3.019933 3.757035 15 H 2.132786 4.911550 5.333277 5.513572 5.293745 16 O 3.192919 5.005109 5.703176 5.322711 5.360297 17 H 3.797477 5.600887 6.369492 5.930018 5.803358 18 N 2.602107 2.501188 3.437155 2.801862 2.717583 19 O 3.084416 2.928671 3.874060 3.399062 2.572877 20 H 2.489668 3.074616 3.829084 3.799198 2.706904 21 H 3.550445 2.609972 3.641010 2.498784 2.857350 11 12 13 14 15 11 C 0.000000 12 H 1.090997 0.000000 13 H 1.092940 1.774041 0.000000 14 H 1.091438 1.775302 1.771795 0.000000 15 H 3.378479 2.526809 4.118059 4.011973 0.000000 16 O 3.518733 2.777689 3.830574 4.464101 1.735957 17 H 4.390879 3.713423 4.674270 5.356883 2.292432 18 N 2.415780 2.664470 2.657093 3.374765 3.250022 19 O 3.687028 3.944454 4.017559 4.509922 3.891275 20 H 3.743228 3.899985 4.313753 4.444444 3.493988 21 H 2.722076 3.140262 2.547564 3.688797 4.106006 16 17 18 19 20 16 O 0.000000 17 H 0.958853 0.000000 18 N 2.752199 3.200116 0.000000 19 O 3.515250 3.631848 1.426661 0.000000 20 H 3.542987 3.675012 1.875489 0.965957 0.000000 21 H 3.305041 3.716477 1.016892 1.930261 2.669261 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0591557 1.2534569 1.0751135 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.6245393714 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.6107426188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784531238 A.U. after 8 cycles Convg = 0.4916D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137588 0.000002475 -0.000141382 2 8 -0.000171879 -0.000355709 -0.000125934 3 1 0.000093843 0.000010889 -0.000019744 4 8 0.000775438 -0.000429969 0.000134339 5 1 0.000024063 -0.000029506 0.000018014 6 1 -0.000009650 -0.000001027 -0.000000113 7 6 -0.000141667 0.000290077 -0.000217049 8 1 -0.000026601 0.000025033 -0.000005715 9 1 -0.000010394 0.000044445 -0.000021981 10 1 0.000001943 0.000018794 -0.000027124 11 6 -0.000408482 -0.000012924 -0.000040212 12 1 -0.000034171 -0.000021540 -0.000004093 13 1 -0.000030084 0.000009529 -0.000004921 14 1 -0.000051428 0.000005180 0.000000957 15 1 0.000063175 -0.000028892 0.000003001 16 8 0.001359766 0.000312782 0.000208644 17 1 0.000085345 0.000006659 -0.000023227 18 7 0.000160750 -0.000155887 -0.000285236 19 8 -0.001589267 0.000234385 0.000508205 20 1 -0.000035712 0.000117147 0.000011452 21 1 0.000082602 -0.000041941 0.000032120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589267 RMS 0.000317601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.06716 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962529 -0.375912 0.106793 2 8 0 -0.420583 -0.661198 -1.157323 3 1 0 1.305382 0.949390 0.887664 4 8 0 2.253595 -1.072521 -0.922063 5 1 0 2.537054 -1.911779 -0.554986 6 1 0 0.530251 -0.883501 -1.064429 7 6 0 -2.476863 -0.364385 -0.045596 8 1 0 -2.817585 -1.332662 -0.416383 9 1 0 -2.957830 -0.168490 0.915732 10 1 0 -2.772191 0.409456 -0.755368 11 6 0 -0.494070 -1.361263 1.170658 12 1 0 0.595857 -1.400222 1.200122 13 1 0 -0.860319 -1.072505 2.159094 14 1 0 -0.876652 -2.356750 0.938572 15 1 0 2.433921 -0.405875 -0.224338 16 8 0 2.277132 0.807312 1.009304 17 1 0 2.690829 1.640792 0.777829 18 7 0 -0.426524 0.959129 0.502422 19 8 0 -0.691054 1.901250 -0.535737 20 1 0 -0.332521 1.443444 -1.307020 21 1 0 -0.977743 1.313209 1.280146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404665 0.000000 3 H 2.740366 3.123287 0.000000 4 O 3.447791 2.715836 2.874429 0.000000 5 H 3.878649 3.267167 3.432862 0.958878 0.000000 6 H 1.964128 0.980885 2.787648 1.739515 2.311740 7 C 1.522026 2.356337 4.111248 4.862807 5.271932 8 H 2.151817 2.597205 4.889495 5.102965 5.387647 9 H 2.163015 3.313297 4.407428 5.599439 5.949438 10 H 2.152906 2.614943 4.429186 5.242382 5.797962 11 C 1.523869 2.432074 2.942317 3.465908 3.531094 12 H 2.161746 2.671490 2.474214 2.712776 2.666522 13 H 2.169707 3.370633 3.224105 4.380638 4.428629 14 H 2.150104 2.734167 3.961618 3.861302 3.752613 15 H 3.412685 3.013942 2.084919 0.981710 1.545223 16 O 3.565101 3.758785 0.989586 2.695274 3.147700 17 H 4.226631 4.327223 1.552277 3.231544 3.797474 18 N 1.492032 2.319536 1.774261 3.652368 4.259462 19 O 2.381599 2.650597 2.630183 4.202799 4.996022 20 H 2.388689 2.111796 2.782706 3.628536 4.478564 21 H 2.056725 3.185901 2.345009 4.580718 5.110974 6 7 8 9 10 6 H 0.000000 7 C 3.217179 0.000000 8 H 3.439436 1.091392 0.000000 9 H 4.074186 1.092637 1.774682 0.000000 10 H 3.559970 1.090791 1.775372 1.777937 0.000000 11 C 2.504617 2.530713 2.813936 2.749146 3.469129 12 H 2.323682 3.473670 3.777465 3.771834 4.294489 13 H 3.515752 2.824059 3.245251 2.600528 3.787553 14 H 2.856896 2.738390 2.579124 3.019984 3.756913 15 H 2.134910 4.914211 5.336116 5.516076 5.296260 16 O 3.195435 5.008608 5.706856 5.325953 5.363583 17 H 3.799219 5.603910 6.372613 5.932948 5.806159 18 N 2.601101 2.501180 3.437104 2.801760 2.717781 19 O 3.086412 2.926167 3.872282 3.395418 2.569985 20 H 2.493572 3.075327 3.830867 3.798843 2.706556 21 H 3.549171 2.611374 3.641959 2.499795 2.860094 11 12 13 14 15 11 C 0.000000 12 H 1.091021 0.000000 13 H 1.092944 1.774113 0.000000 14 H 1.091433 1.775285 1.771786 0.000000 15 H 3.381111 2.529089 4.120335 4.014744 0.000000 16 O 3.522543 2.781421 3.833970 4.467957 1.737318 17 H 4.394341 3.716855 4.677663 5.360327 2.293291 18 N 2.415640 2.664317 2.657118 3.374595 3.251701 19 O 3.687082 3.945766 4.016713 4.509833 3.896827 20 H 3.745847 3.903087 4.315382 4.447498 3.499341 21 H 2.720060 3.137727 2.545186 3.687206 4.105870 16 17 18 19 20 16 O 0.000000 17 H 0.958862 0.000000 18 N 2.754947 3.202874 0.000000 19 O 3.520508 3.637365 1.426655 0.000000 20 H 3.546873 3.677797 1.875494 0.965924 0.000000 21 H 3.305071 3.717264 1.016892 1.930133 2.669588 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0586115 1.2519319 1.0736479 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.4908552962 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.4770683635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784561076 A.U. after 8 cycles Convg = 0.4836D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123414 0.000004229 -0.000130437 2 8 -0.000150521 -0.000320683 -0.000117710 3 1 0.000087135 0.000010820 -0.000019380 4 8 0.000712177 -0.000408537 0.000151071 5 1 0.000020796 -0.000027836 0.000019091 6 1 -0.000008467 0.000000023 -0.000000132 7 6 -0.000127851 0.000274724 -0.000207426 8 1 -0.000024487 0.000023366 -0.000004720 9 1 -0.000009693 0.000043224 -0.000021562 10 1 0.000002559 0.000017122 -0.000026866 11 6 -0.000379626 -0.000017518 -0.000040903 12 1 -0.000031715 -0.000020270 -0.000003629 13 1 -0.000028301 0.000008004 -0.000004880 14 1 -0.000048110 0.000004643 -0.000000098 15 1 0.000058833 -0.000027138 0.000004054 16 8 0.001271551 0.000290385 0.000166454 17 1 0.000080414 0.000005602 -0.000023827 18 7 0.000149076 -0.000142808 -0.000259319 19 8 -0.001483034 0.000206340 0.000475704 20 1 -0.000043380 0.000115423 0.000014766 21 1 0.000076057 -0.000039116 0.000029749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483034 RMS 0.000295747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.11341 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962918 -0.375898 0.106368 2 8 0 -0.420939 -0.661969 -1.157606 3 1 0 1.308728 0.949810 0.886901 4 8 0 2.255298 -1.073515 -0.921667 5 1 0 2.537834 -1.912909 -0.554188 6 1 0 0.529953 -0.883490 -1.064424 7 6 0 -2.477264 -0.363500 -0.046270 8 1 0 -2.818525 -1.331784 -0.416547 9 1 0 -2.958203 -0.166803 0.914910 10 1 0 -2.772075 0.410128 -0.756444 11 6 0 -0.495286 -1.361321 1.170522 12 1 0 0.594640 -1.401008 1.199987 13 1 0 -0.861415 -1.072212 2.158904 14 1 0 -0.878485 -2.356591 0.938548 15 1 0 2.436160 -0.406916 -0.224166 16 8 0 2.280194 0.808005 1.009670 17 1 0 2.693959 1.641088 0.776849 18 7 0 -0.426097 0.958721 0.501691 19 8 0 -0.694660 1.901797 -0.534551 20 1 0 -0.333945 1.447374 -1.306761 21 1 0 -0.974979 1.311780 1.281529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404709 0.000000 3 H 2.743557 3.125634 0.000000 4 O 3.449701 2.717956 2.874153 0.000000 5 H 3.879948 3.268532 3.432578 0.958880 0.000000 6 H 1.963941 0.980790 2.788395 1.741639 2.313359 7 C 1.522070 2.356401 4.114526 4.864934 5.273505 8 H 2.151846 2.597353 4.892736 5.105442 5.389548 9 H 2.163013 3.313340 4.410704 5.601405 5.950929 10 H 2.152982 2.614988 4.432245 5.244328 5.799357 11 C 1.523864 2.432037 2.945545 3.467824 3.532518 12 H 2.161675 2.671296 2.476750 2.714121 2.667428 13 H 2.169807 3.370691 3.227396 4.382217 4.429733 14 H 2.150069 2.734037 3.964701 3.863584 3.754510 15 H 3.415251 3.016517 2.084772 0.981617 1.545079 16 O 3.568663 3.762184 0.989407 2.696442 3.148874 17 H 4.229719 4.329985 1.552044 3.232096 3.798279 18 N 1.491866 2.319467 1.777100 3.653191 4.259814 19 O 2.381310 2.652549 2.634459 4.207683 5.000139 20 H 2.390996 2.116398 2.785336 3.634193 4.483858 21 H 2.056551 3.186224 2.345650 4.580218 5.109631 6 7 8 9 10 6 H 0.000000 7 C 3.217200 0.000000 8 H 3.439915 1.091393 0.000000 9 H 4.074142 1.092639 1.774674 0.000000 10 H 3.559731 1.090762 1.775372 1.777897 0.000000 11 C 2.504879 2.530705 2.813735 2.749213 3.469150 12 H 2.323696 3.473639 3.777257 3.771899 4.294485 13 H 3.515873 2.824188 3.245090 2.600732 3.787771 14 H 2.857555 2.738316 2.578812 3.020093 3.756783 15 H 2.137003 4.916834 5.338924 5.518541 5.298734 16 O 3.197870 5.012070 5.710494 5.329169 5.366832 17 H 3.800882 5.606910 6.375707 5.935863 5.808939 18 N 2.600094 2.501163 3.437046 2.801628 2.717990 19 O 3.088409 2.923639 3.870501 3.391706 2.567092 20 H 2.497594 3.076023 3.832667 3.798436 2.706142 21 H 3.547890 2.612752 3.642877 2.500759 2.862841 11 12 13 14 15 11 C 0.000000 12 H 1.091046 0.000000 13 H 1.092948 1.774183 0.000000 14 H 1.091428 1.775271 1.771776 0.000000 15 H 3.383699 2.531329 4.122577 4.017463 0.000000 16 O 3.526350 2.785149 3.837404 4.471799 1.738595 17 H 4.397809 3.720287 4.681106 5.363762 2.294081 18 N 2.415516 2.664177 2.657169 3.374432 3.253359 19 O 3.687136 3.947080 4.015874 4.509733 3.902375 20 H 3.748564 3.906320 4.317102 4.450628 3.504837 21 H 2.718069 3.135215 2.542853 3.685633 4.105715 16 17 18 19 20 16 O 0.000000 17 H 0.958871 0.000000 18 N 2.757675 3.205633 0.000000 19 O 3.525729 3.642867 1.426646 0.000000 20 H 3.550827 3.680646 1.875572 0.965880 0.000000 21 H 3.305125 3.718098 1.016892 1.929986 2.669935 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0580995 1.2504365 1.0721929 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.3594075970 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.3456304209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784588943 A.U. after 8 cycles Convg = 0.4813D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.81D-02 5.61D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.83D-03 1.40D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.18D-04 3.17D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.67D-06 2.23D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 59 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 8.29D-09 1.49D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.75D-11 8.22D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094962 0.000003569 -0.000127850 2 8 -0.000123237 -0.000302016 -0.000110061 3 1 0.000074798 0.000011636 -0.000022597 4 8 0.000619983 -0.000377510 0.000176660 5 1 0.000014513 -0.000026593 0.000019958 6 1 -0.000004008 0.000001701 0.000001768 7 6 -0.000086062 0.000262906 -0.000196818 8 1 -0.000027766 0.000015873 -0.000005609 9 1 -0.000008071 0.000042971 -0.000020155 10 1 0.000001139 0.000020047 -0.000029753 11 6 -0.000344213 -0.000030421 -0.000036331 12 1 -0.000023782 -0.000019457 -0.000004820 13 1 -0.000031283 0.000004234 0.000005334 14 1 -0.000041771 0.000006626 -0.000005999 15 1 0.000048241 -0.000023496 0.000005680 16 8 0.001153298 0.000258502 0.000113782 17 1 0.000074120 0.000005700 -0.000026369 18 7 0.000146869 -0.000129004 -0.000234542 19 8 -0.001377222 0.000190719 0.000445589 20 1 -0.000042100 0.000119718 0.000021185 21 1 0.000071518 -0.000035706 0.000030949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377222 RMS 0.000270855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.15965 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963229 -0.375891 0.105924 2 8 0 -0.421229 -0.662786 -1.157887 3 1 0 1.311982 0.950265 0.885994 4 8 0 2.256873 -1.074508 -0.921159 5 1 0 2.538388 -1.914049 -0.553233 6 1 0 0.529740 -0.883459 -1.064408 7 6 0 -2.477572 -0.362575 -0.046977 8 1 0 -2.819461 -1.330879 -0.416665 9 1 0 -2.958486 -0.164971 0.914036 10 1 0 -2.771848 0.410806 -0.757610 11 6 0 -0.496466 -1.361424 1.170386 12 1 0 0.593464 -1.401777 1.199938 13 1 0 -0.862613 -1.072122 2.158725 14 1 0 -0.880186 -2.356466 0.938328 15 1 0 2.438219 -0.407931 -0.223880 16 8 0 2.283172 0.808680 1.009910 17 1 0 2.697070 1.641309 0.775668 18 7 0 -0.425622 0.958320 0.500943 19 8 0 -0.698331 1.902384 -0.533290 20 1 0 -0.335054 1.451832 -1.306456 21 1 0 -0.972100 1.310322 1.282944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404739 0.000000 3 H 2.746595 3.127844 0.000000 4 O 3.451380 2.719887 2.873731 0.000000 5 H 3.880946 3.269648 3.432163 0.958880 0.000000 6 H 1.963736 0.980702 2.789000 1.743562 2.314753 7 C 1.522101 2.356437 4.117609 4.866828 5.274772 8 H 2.151905 2.597551 4.895851 5.107778 5.391222 9 H 2.163003 3.313360 4.413777 5.603138 5.952123 10 H 2.153064 2.615001 4.435101 5.246040 5.800459 11 C 1.523884 2.431997 2.948775 3.469547 3.533638 12 H 2.161620 2.671152 2.479301 2.715343 2.668100 13 H 2.169989 3.370800 3.230906 4.383706 4.430616 14 H 2.149993 2.733736 3.967721 3.865520 3.755946 15 H 3.417550 3.018902 2.084449 0.981535 1.544960 16 O 3.572047 3.765414 0.989248 2.697427 3.149890 17 H 4.232663 4.332583 1.551832 3.232438 3.798911 18 N 1.491703 2.319422 1.779774 3.653839 4.259946 19 O 2.381029 2.654619 2.638609 4.212547 5.004189 20 H 2.393740 2.121581 2.787675 3.639908 4.489228 21 H 2.056397 3.186577 2.346112 4.579492 5.107998 6 7 8 9 10 6 H 0.000000 7 C 3.217206 0.000000 8 H 3.440479 1.091407 0.000000 9 H 4.074087 1.092644 1.774664 0.000000 10 H 3.559456 1.090741 1.775380 1.777851 0.000000 11 C 2.505166 2.530702 2.813533 2.749319 3.469197 12 H 2.323786 3.473615 3.777100 3.771972 4.294506 13 H 3.516081 2.824301 3.244818 2.600934 3.788043 14 H 2.858075 2.738261 2.578492 3.020359 3.756645 15 H 2.138904 4.919183 5.341554 5.520716 5.300943 16 O 3.200103 5.015330 5.713990 5.332182 5.369884 17 H 3.802322 5.609743 6.378688 5.938611 5.811552 18 N 2.599075 2.501096 3.436990 2.801397 2.718181 19 O 3.090496 2.921000 3.868692 3.387773 2.564098 20 H 2.502007 3.077132 3.835033 3.798293 2.706092 21 H 3.546585 2.614139 3.643810 2.501662 2.865674 11 12 13 14 15 11 C 0.000000 12 H 1.091077 0.000000 13 H 1.092965 1.774289 0.000000 14 H 1.091421 1.775251 1.771784 0.000000 15 H 3.386075 2.533399 4.124736 4.019867 0.000000 16 O 3.530084 2.788789 3.840984 4.475501 1.739660 17 H 4.401236 3.723645 4.684751 5.367068 2.294664 18 N 2.415447 2.664055 2.657423 3.374276 3.254780 19 O 3.687235 3.948455 4.015174 4.509604 3.907843 20 H 3.751694 3.909890 4.319275 4.454139 3.510232 21 H 2.716087 3.132629 2.540674 3.684094 4.105264 16 17 18 19 20 16 O 0.000000 17 H 0.958880 0.000000 18 N 2.760254 3.208294 0.000000 19 O 3.530865 3.648325 1.426627 0.000000 20 H 3.554476 3.683058 1.875752 0.965791 0.000000 21 H 3.304994 3.718829 1.016892 1.929816 2.670364 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0576240 1.2490511 1.0707901 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.2349120595 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.2211441234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784615063 A.U. after 8 cycles Convg = 0.5118D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102297 0.000001953 -0.000114832 2 8 -0.000113021 -0.000290472 -0.000101229 3 1 0.000079754 0.000009163 -0.000015832 4 8 0.000593962 -0.000373007 0.000175046 5 1 0.000016125 -0.000024850 0.000021872 6 1 -0.000008206 -0.000001603 -0.000001642 7 6 -0.000114298 0.000236438 -0.000188990 8 1 -0.000014827 0.000025662 -0.000000450 9 1 -0.000007242 0.000039483 -0.000020536 10 1 0.000005946 0.000008736 -0.000023185 11 6 -0.000321736 -0.000014165 -0.000046059 12 1 -0.000031709 -0.000015268 0.000001027 13 1 -0.000021699 0.000005642 -0.000015223 14 1 -0.000040900 -0.000000080 0.000001394 15 1 0.000053249 -0.000024967 0.000005130 16 8 0.001095403 0.000254606 0.000090083 17 1 0.000071014 0.000003219 -0.000024135 18 7 0.000131342 -0.000123906 -0.000237941 19 8 -0.001302415 0.000206551 0.000452385 20 1 -0.000033783 0.000112559 0.000018723 21 1 0.000065337 -0.000035693 0.000024393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302415 RMS 0.000258646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.20589 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963618 -0.375883 0.105472 2 8 0 -0.421569 -0.663586 -1.158175 3 1 0 1.315299 0.950704 0.885243 4 8 0 2.258529 -1.075556 -0.920677 5 1 0 2.539144 -1.915199 -0.552292 6 1 0 0.529439 -0.883519 -1.064397 7 6 0 -2.477983 -0.361742 -0.047654 8 1 0 -2.820305 -1.330090 -0.416758 9 1 0 -2.958873 -0.163282 0.913191 10 1 0 -2.771744 0.411329 -0.758765 11 6 0 -0.497647 -1.361459 1.170215 12 1 0 0.592268 -1.402461 1.199845 13 1 0 -0.863680 -1.071748 2.158450 14 1 0 -0.881946 -2.356331 0.938374 15 1 0 2.440486 -0.408975 -0.223688 16 8 0 2.286206 0.809374 1.010155 17 1 0 2.700188 1.641599 0.774612 18 7 0 -0.425222 0.957917 0.500192 19 8 0 -0.701904 1.903013 -0.532006 20 1 0 -0.336080 1.456341 -1.306125 21 1 0 -0.969406 1.308867 1.284263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404776 0.000000 3 H 2.749788 3.130207 0.000000 4 O 3.453225 2.721957 2.873458 0.000000 5 H 3.882202 3.271001 3.431866 0.958881 0.000000 6 H 1.963545 0.980602 2.789811 1.745648 2.316361 7 C 1.522153 2.356524 4.120898 4.868906 5.276310 8 H 2.151865 2.597665 4.899025 5.110116 5.392997 9 H 2.163019 3.313423 4.417046 5.605052 5.953574 10 H 2.153121 2.615014 4.438199 5.247923 5.801801 11 C 1.523866 2.431915 2.951962 3.471323 3.534934 12 H 2.161549 2.670966 2.481760 2.716599 2.668935 13 H 2.170008 3.370765 3.234086 4.385115 4.431562 14 H 2.150017 2.733651 3.970792 3.867692 3.757730 15 H 3.420142 3.021498 2.084347 0.981444 1.544805 16 O 3.575562 3.768728 0.989059 2.698488 3.150954 17 H 4.235736 4.335310 1.551610 3.232955 3.799660 18 N 1.491541 2.319368 1.782619 3.654641 4.260280 19 O 2.380806 2.656709 2.642838 4.217475 5.008347 20 H 2.396551 2.126802 2.790128 3.645691 4.494714 21 H 2.056201 3.186879 2.346779 4.578952 5.106609 6 7 8 9 10 6 H 0.000000 7 C 3.217235 0.000000 8 H 3.440879 1.091384 0.000000 9 H 4.074054 1.092641 1.774656 0.000000 10 H 3.559193 1.090694 1.775350 1.777817 0.000000 11 C 2.505359 2.530685 2.813219 2.749422 3.469187 12 H 2.323799 3.473585 3.776810 3.772047 4.294481 13 H 3.516099 2.824354 3.244506 2.601118 3.788189 14 H 2.858719 2.738243 2.578137 3.020551 3.756536 15 H 2.141048 4.921845 5.344310 5.523219 5.303447 16 O 3.202481 5.018762 5.717503 5.335384 5.373117 17 H 3.803988 5.612749 6.381704 5.941530 5.814366 18 N 2.598115 2.501092 3.436887 2.801257 2.718436 19 O 3.092637 2.918590 3.867022 3.384092 2.561402 20 H 2.506491 3.078461 3.837518 3.798367 2.706310 21 H 3.545320 2.615481 3.644639 2.502579 2.868443 11 12 13 14 15 11 C 0.000000 12 H 1.091088 0.000000 13 H 1.092942 1.774282 0.000000 14 H 1.091424 1.775258 1.771744 0.000000 15 H 3.388631 2.535621 4.126907 4.022579 0.000000 16 O 3.533833 2.792422 3.844344 4.479289 1.740846 17 H 4.404658 3.726990 4.688114 5.370470 2.295409 18 N 2.415301 2.663866 2.657367 3.374143 3.256483 19 O 3.687282 3.949727 4.014215 4.509594 3.913433 20 H 3.754778 3.913370 4.321212 4.457826 3.515735 21 H 2.714075 3.130055 2.538249 3.682522 4.105150 16 17 18 19 20 16 O 0.000000 17 H 0.958885 0.000000 18 N 2.762964 3.211062 0.000000 19 O 3.535973 3.653740 1.426601 0.000000 20 H 3.558104 3.685473 1.875941 0.965714 0.000000 21 H 3.305093 3.719728 1.016892 1.929611 2.670761 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0571192 1.2476064 1.0693330 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 459.1051094998 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 459.0913512892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784639540 A.U. after 8 cycles Convg = 0.4906D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083307 0.000001778 -0.000126555 2 8 -0.000105700 -0.000289707 -0.000101543 3 1 0.000065523 0.000010627 -0.000020742 4 8 0.000539411 -0.000357948 0.000187209 5 1 0.000012246 -0.000024587 0.000020951 6 1 -0.000002618 -0.000000301 0.000002190 7 6 -0.000077213 0.000220484 -0.000177699 8 1 -0.000023947 0.000011004 -0.000003506 9 1 -0.000007407 0.000038220 -0.000018257 10 1 0.000000181 0.000015018 -0.000028423 11 6 -0.000297506 -0.000018647 -0.000037974 12 1 -0.000020225 -0.000015158 -0.000003648 13 1 -0.000028041 0.000005087 0.000004896 14 1 -0.000034798 0.000006321 -0.000004913 15 1 0.000042455 -0.000020237 0.000005927 16 8 0.001019796 0.000229287 0.000057965 17 1 0.000065341 0.000005564 -0.000025496 18 7 0.000122936 -0.000113241 -0.000219901 19 8 -0.001221966 0.000207286 0.000435815 20 1 -0.000028570 0.000121903 0.000028308 21 1 0.000063410 -0.000032752 0.000025396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221966 RMS 0.000242313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.25213 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963920 -0.375882 0.104981 2 8 0 -0.421842 -0.664469 -1.158467 3 1 0 1.318478 0.951157 0.884300 4 8 0 2.260050 -1.076605 -0.920090 5 1 0 2.539662 -1.916357 -0.551191 6 1 0 0.529238 -0.883562 -1.064366 7 6 0 -2.478288 -0.360890 -0.048369 8 1 0 -2.821195 -1.329307 -0.416793 9 1 0 -2.959143 -0.161467 0.912301 10 1 0 -2.771564 0.411853 -0.760004 11 6 0 -0.498778 -1.361518 1.170070 12 1 0 0.591143 -1.403105 1.199830 13 1 0 -0.864870 -1.071619 2.158247 14 1 0 -0.883519 -2.356195 0.938161 15 1 0 2.442490 -0.409976 -0.223382 16 8 0 2.289124 0.810039 1.010260 17 1 0 2.703228 1.641827 0.773350 18 7 0 -0.424776 0.957523 0.499422 19 8 0 -0.705533 1.903724 -0.530622 20 1 0 -0.336608 1.461454 -1.305675 21 1 0 -0.966556 1.307371 1.285652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404789 0.000000 3 H 2.752765 3.132389 0.000000 4 O 3.454818 2.723825 2.873012 0.000000 5 H 3.883132 3.272081 3.431409 0.958881 0.000000 6 H 1.963321 0.980515 2.790411 1.747511 2.317719 7 C 1.522186 2.356576 4.123927 4.870728 5.277512 8 H 2.151915 2.597881 4.902066 5.112360 5.394579 9 H 2.163019 3.313456 4.420041 5.606702 5.954688 10 H 2.153208 2.615041 4.441062 5.249598 5.802869 11 C 1.523894 2.431847 2.955089 3.472906 3.535916 12 H 2.161505 2.670822 2.484176 2.717704 2.669500 13 H 2.170200 3.370852 3.237526 4.386492 4.432322 14 H 2.149952 2.733301 3.973698 3.869429 3.758962 15 H 3.422370 3.023830 2.083997 0.981367 1.544696 16 O 3.578859 3.771854 0.988905 2.699355 3.151846 17 H 4.238613 4.337854 1.551408 3.233267 3.800242 18 N 1.491385 2.319367 1.785247 3.655268 4.260384 19 O 2.380621 2.659000 2.646887 4.222407 5.012458 20 H 2.399849 2.132717 2.792079 3.651445 4.500198 21 H 2.056048 3.187254 2.347201 4.578169 5.104898 6 7 8 9 10 6 H 0.000000 7 C 3.217242 0.000000 8 H 3.441429 1.091399 0.000000 9 H 4.073994 1.092647 1.774647 0.000000 10 H 3.558937 1.090673 1.775358 1.777776 0.000000 11 C 2.505585 2.530674 2.812969 2.749539 3.469235 12 H 2.323863 3.473560 3.776634 3.772117 4.294511 13 H 3.516267 2.824431 3.244140 2.601295 3.788452 14 H 2.859133 2.738206 2.577787 3.020880 3.756404 15 H 2.142913 4.924134 5.346865 5.525321 5.305632 16 O 3.204615 5.021950 5.720895 5.338326 5.376146 17 H 3.805394 5.615532 6.384616 5.944209 5.816989 18 N 2.597147 2.501039 3.436839 2.801004 2.718699 19 O 3.094916 2.916111 3.865419 3.380207 2.558667 20 H 2.511378 3.080349 3.840785 3.798813 2.707108 21 H 3.544033 2.616876 3.645555 2.503453 2.871361 11 12 13 14 15 11 C 0.000000 12 H 1.091119 0.000000 13 H 1.092960 1.774379 0.000000 14 H 1.091416 1.775241 1.771749 0.000000 15 H 3.390899 2.537583 4.128990 4.024834 0.000000 16 O 3.537456 2.795904 3.847881 4.482845 1.741789 17 H 4.407983 3.730201 4.691701 5.373649 2.295942 18 N 2.415202 2.663687 2.657594 3.373969 3.257870 19 O 3.687398 3.951069 4.013486 4.509536 3.918884 20 H 3.758295 3.917139 4.323688 4.461878 3.520936 21 H 2.712037 3.127375 2.536012 3.680946 4.104639 16 17 18 19 20 16 O 0.000000 17 H 0.958896 0.000000 18 N 2.765495 3.213677 0.000000 19 O 3.540965 3.659041 1.426573 0.000000 20 H 3.561231 3.687205 1.876192 0.965617 0.000000 21 H 3.304941 3.720434 1.016896 1.929410 2.671246 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0566242 1.2462866 1.0679326 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.9816286576 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.9678794294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784662600 A.U. after 8 cycles Convg = 0.5174D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073994 0.000000168 -0.000120954 2 8 -0.000086980 -0.000286974 -0.000095331 3 1 0.000064573 0.000009183 -0.000018600 4 8 0.000487844 -0.000344816 0.000193416 5 1 0.000010166 -0.000022049 0.000022353 6 1 -0.000004102 -0.000002075 0.000000034 7 6 -0.000075804 0.000199851 -0.000172203 8 1 -0.000016836 0.000015801 -0.000000257 9 1 -0.000005226 0.000036310 -0.000018698 10 1 0.000003435 0.000008685 -0.000024902 11 6 -0.000269616 -0.000010949 -0.000038117 12 1 -0.000023052 -0.000012261 0.000000716 13 1 -0.000023677 0.000003434 -0.000004856 14 1 -0.000031248 0.000002592 -0.000003489 15 1 0.000041286 -0.000020697 0.000005688 16 8 0.000934379 0.000217630 0.000024653 17 1 0.000060157 0.000002733 -0.000025075 18 7 0.000116416 -0.000103144 -0.000216114 19 8 -0.001145975 0.000217293 0.000432570 20 1 -0.000023346 0.000122441 0.000039137 21 1 0.000061600 -0.000033157 0.000020030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145975 RMS 0.000226857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.29837 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964211 -0.375885 0.104465 2 8 0 -0.422100 -0.665381 -1.158770 3 1 0 1.321607 0.951615 0.883340 4 8 0 2.261536 -1.077690 -0.919465 5 1 0 2.540152 -1.917529 -0.550009 6 1 0 0.529040 -0.883668 -1.064345 7 6 0 -2.478584 -0.360078 -0.049090 8 1 0 -2.822023 -1.328585 -0.416787 9 1 0 -2.959400 -0.159656 0.911395 10 1 0 -2.771383 0.412283 -0.761291 11 6 0 -0.499878 -1.361553 1.169913 12 1 0 0.590039 -1.403665 1.199882 13 1 0 -0.866077 -1.071457 2.157998 14 1 0 -0.885006 -2.356068 0.937966 15 1 0 2.444493 -0.410980 -0.223079 16 8 0 2.291992 0.810708 1.010295 17 1 0 2.706219 1.642060 0.772043 18 7 0 -0.424339 0.957135 0.498642 19 8 0 -0.709139 1.904500 -0.529164 20 1 0 -0.336911 1.466821 -1.305104 21 1 0 -0.963712 1.305837 1.287032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404797 0.000000 3 H 2.755697 3.134550 0.000000 4 O 3.456357 2.725650 2.872569 0.000000 5 H 3.884013 3.273133 3.430937 0.958881 0.000000 6 H 1.963099 0.980425 2.791040 1.749336 2.319047 7 C 1.522221 2.356634 4.126914 4.872501 5.278663 8 H 2.151931 2.598077 4.905029 5.114509 5.396065 9 H 2.163024 3.313492 4.422978 5.608299 5.955745 10 H 2.153280 2.615048 4.443902 5.251220 5.803884 11 C 1.523917 2.431762 2.958155 3.474404 3.536809 12 H 2.161472 2.670716 2.486511 2.718785 2.670040 13 H 2.170356 3.370899 3.240916 4.387799 4.433005 14 H 2.149912 2.732948 3.976542 3.871050 3.760065 15 H 3.424584 3.026151 2.083675 0.981289 1.544579 16 O 3.582092 3.774914 0.988746 2.700175 3.152682 17 H 4.241441 4.340357 1.551210 3.233571 3.800799 18 N 1.491234 2.319391 1.787834 3.655881 4.260466 19 O 2.380484 2.661406 2.650866 4.227376 5.016595 20 H 2.403322 2.138915 2.793816 3.657210 4.505717 21 H 2.055883 3.187631 2.347578 4.577342 5.103123 6 7 8 9 10 6 H 0.000000 7 C 3.217249 0.000000 8 H 3.441933 1.091402 0.000000 9 H 4.073936 1.092650 1.774637 0.000000 10 H 3.558669 1.090643 1.775351 1.777736 0.000000 11 C 2.505784 2.530652 2.812661 2.749662 3.469262 12 H 2.323970 3.473537 3.776429 3.772175 4.294534 13 H 3.516406 2.824443 3.243664 2.601423 3.788658 14 H 2.859499 2.738202 2.577424 3.021265 3.756283 15 H 2.144789 4.926414 5.349365 5.527409 5.307805 16 O 3.206718 5.025080 5.724184 5.341208 5.379129 17 H 3.806801 5.618274 6.387449 5.946835 5.819587 18 N 2.596231 2.500997 3.436774 2.800736 2.718991 19 O 3.097320 2.913713 3.863903 3.376334 2.556061 20 H 2.516473 3.082515 3.844371 3.799440 2.708217 21 H 3.542769 2.618270 3.646437 2.504306 2.874325 11 12 13 14 15 11 C 0.000000 12 H 1.091142 0.000000 13 H 1.092964 1.774436 0.000000 14 H 1.091413 1.775226 1.771739 0.000000 15 H 3.393130 2.539536 4.131057 4.027028 0.000000 16 O 3.541007 2.799292 3.851385 4.486314 1.742696 17 H 4.411242 3.733324 4.695248 5.376751 2.296463 18 N 2.415083 2.663471 2.657777 3.373801 3.259266 19 O 3.687513 3.952394 4.012704 4.509528 3.924350 20 H 3.761910 3.920954 4.326194 4.466123 3.526063 21 H 2.709950 3.124603 2.533702 3.679346 4.104114 16 17 18 19 20 16 O 0.000000 17 H 0.958903 0.000000 18 N 2.767974 3.216250 0.000000 19 O 3.545857 3.664244 1.426533 0.000000 20 H 3.564083 3.688616 1.876413 0.965505 0.000000 21 H 3.304745 3.721109 1.016895 1.929190 2.671697 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0561187 1.2450110 1.0665390 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.8598865453 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.8461461171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784684228 A.U. after 8 cycles Convg = 0.5291D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062127 -0.000000219 -0.000119735 2 8 -0.000072757 -0.000276473 -0.000092283 3 1 0.000058375 0.000008891 -0.000018873 4 8 0.000439585 -0.000334161 0.000197422 5 1 0.000008065 -0.000021047 0.000022880 6 1 -0.000002022 -0.000002758 0.000000476 7 6 -0.000063910 0.000181484 -0.000165586 8 1 -0.000015151 0.000013730 0.000000704 9 1 -0.000004335 0.000034563 -0.000018026 10 1 0.000003755 0.000006971 -0.000024615 11 6 -0.000245157 -0.000006346 -0.000036019 12 1 -0.000020888 -0.000009988 0.000002216 13 1 -0.000023279 0.000002584 -0.000004886 14 1 -0.000026895 0.000002439 -0.000004191 15 1 0.000037608 -0.000019099 0.000005896 16 8 0.000857593 0.000203231 -0.000004722 17 1 0.000055347 0.000002407 -0.000025099 18 7 0.000110693 -0.000095763 -0.000206194 19 8 -0.001076257 0.000227877 0.000430985 20 1 -0.000016800 0.000113725 0.000040711 21 1 0.000058558 -0.000032048 0.000018939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076257 RMS 0.000212674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.34462 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964470 -0.375888 0.103929 2 8 0 -0.422319 -0.666301 -1.159081 3 1 0 1.324670 0.952084 0.882312 4 8 0 2.262964 -1.078818 -0.918785 5 1 0 2.540561 -1.918726 -0.548721 6 1 0 0.528883 -0.883800 -1.064319 7 6 0 -2.478849 -0.359289 -0.049835 8 1 0 -2.822810 -1.327914 -0.416741 9 1 0 -2.959628 -0.157812 0.910452 10 1 0 -2.771177 0.412642 -0.762649 11 6 0 -0.500946 -1.361572 1.169753 12 1 0 0.588967 -1.404134 1.200022 13 1 0 -0.867352 -1.071334 2.157724 14 1 0 -0.886365 -2.355948 0.937715 15 1 0 2.446442 -0.411984 -0.222757 16 8 0 2.294802 0.811376 1.010232 17 1 0 2.709163 1.642288 0.770646 18 7 0 -0.423900 0.956753 0.497869 19 8 0 -0.712747 1.905332 -0.527630 20 1 0 -0.337147 1.472286 -1.304413 21 1 0 -0.960843 1.304257 1.288443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404800 0.000000 3 H 2.758541 3.136626 0.000000 4 O 3.457801 2.727390 2.872091 0.000000 5 H 3.884784 3.274105 3.430422 0.958881 0.000000 6 H 1.962876 0.980342 2.791615 1.751071 2.320294 7 C 1.522256 2.356693 4.129812 4.874176 5.279698 8 H 2.151948 2.598300 4.907903 5.116561 5.397428 9 H 2.163028 3.313528 4.425818 5.609797 5.956684 10 H 2.153352 2.615036 4.446668 5.252753 5.804792 11 C 1.523945 2.431677 2.961165 3.475793 3.537562 12 H 2.161452 2.670667 2.488767 2.719823 2.670511 13 H 2.170519 3.370950 3.244357 4.389060 4.433598 14 H 2.149869 2.732545 3.979299 3.872458 3.760915 15 H 3.426711 3.028393 2.083322 0.981217 1.544469 16 O 3.585225 3.777855 0.988595 2.700916 3.153441 17 H 4.244187 4.342765 1.551023 3.233834 3.801312 18 N 1.491086 2.319438 1.790339 3.656460 4.260489 19 O 2.380377 2.663902 2.654747 4.232376 5.020745 20 H 2.406805 2.145211 2.795355 3.662979 4.511235 21 H 2.055717 3.188022 2.347880 4.576444 5.101238 6 7 8 9 10 6 H 0.000000 7 C 3.217257 0.000000 8 H 3.442447 1.091404 0.000000 9 H 4.073879 1.092654 1.774627 0.000000 10 H 3.558393 1.090613 1.775345 1.777695 0.000000 11 C 2.505971 2.530625 2.812321 2.749798 3.469288 12 H 2.324134 3.473519 3.776235 3.772226 4.294568 13 H 3.516562 2.824402 3.243073 2.601505 3.788841 14 H 2.859771 2.738230 2.577057 3.021748 3.756174 15 H 2.146595 4.928607 5.351783 5.529408 5.309900 16 O 3.208715 5.028115 5.727370 5.343998 5.382030 17 H 3.808127 5.620940 6.390204 5.949377 5.822126 18 N 2.595354 2.500952 3.436711 2.800427 2.719315 19 O 3.099828 2.911342 3.862453 3.372405 2.553526 20 H 2.521665 3.084724 3.848065 3.800034 2.709402 21 H 3.541521 2.619678 3.647313 2.505126 2.877371 11 12 13 14 15 11 C 0.000000 12 H 1.091164 0.000000 13 H 1.092968 1.774490 0.000000 14 H 1.091409 1.775207 1.771727 0.000000 15 H 3.395276 2.541432 4.133118 4.029057 0.000000 16 O 3.544483 2.802566 3.854939 4.489658 1.743521 17 H 4.414437 3.736346 4.698849 5.379742 2.296933 18 N 2.414952 2.663213 2.657989 3.373622 3.260615 19 O 3.687631 3.953707 4.011928 4.509533 3.929805 20 H 3.765512 3.924751 4.328685 4.470364 3.531122 21 H 2.707810 3.121715 2.531367 3.677724 4.103511 16 17 18 19 20 16 O 0.000000 17 H 0.958911 0.000000 18 N 2.770378 3.218765 0.000000 19 O 3.550649 3.669357 1.426493 0.000000 20 H 3.566727 3.689821 1.876572 0.965399 0.000000 21 H 3.304476 3.721737 1.016894 1.928981 2.672104 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0556241 1.2437957 1.0651661 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.7415457561 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.7278137936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784704418 A.U. after 8 cycles Convg = 0.5322D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051642 -0.000000078 -0.000115272 2 8 -0.000057183 -0.000256222 -0.000088493 3 1 0.000053924 0.000008590 -0.000018746 4 8 0.000394810 -0.000325190 0.000199527 5 1 0.000005902 -0.000019698 0.000023236 6 1 -0.000001892 -0.000002795 0.000000196 7 6 -0.000052876 0.000163180 -0.000159265 8 1 -0.000013414 0.000011851 0.000001363 9 1 -0.000003411 0.000032679 -0.000017719 10 1 0.000003961 0.000004784 -0.000024185 11 6 -0.000221939 -0.000002751 -0.000033900 12 1 -0.000019593 -0.000008447 0.000003753 13 1 -0.000022823 0.000001764 -0.000005154 14 1 -0.000022850 0.000001796 -0.000004802 15 1 0.000033873 -0.000017478 0.000005912 16 8 0.000782864 0.000191192 -0.000032579 17 1 0.000050653 0.000001991 -0.000025112 18 7 0.000102449 -0.000086384 -0.000188603 19 8 -0.001001927 0.000226964 0.000422369 20 1 -0.000014267 0.000105053 0.000040401 21 1 0.000055383 -0.000030802 0.000017074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001927 RMS 0.000197894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.39086 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964701 -0.375888 0.103380 2 8 0 -0.422499 -0.667200 -1.159402 3 1 0 1.327680 0.952578 0.881220 4 8 0 2.264345 -1.080001 -0.918046 5 1 0 2.540884 -1.919957 -0.547299 6 1 0 0.528759 -0.883945 -1.064299 7 6 0 -2.479082 -0.358530 -0.050606 8 1 0 -2.823551 -1.327302 -0.416654 9 1 0 -2.959835 -0.155934 0.909463 10 1 0 -2.770948 0.412912 -0.764092 11 6 0 -0.501991 -1.361583 1.169590 12 1 0 0.587914 -1.404539 1.200249 13 1 0 -0.868699 -1.071249 2.157425 14 1 0 -0.887622 -2.355841 0.937410 15 1 0 2.448335 -0.412988 -0.222421 16 8 0 2.297567 0.812057 1.010063 17 1 0 2.712071 1.642516 0.769132 18 7 0 -0.423467 0.956381 0.497121 19 8 0 -0.716350 1.906199 -0.526028 20 1 0 -0.337419 1.477752 -1.303622 21 1 0 -0.957978 1.302640 1.289884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404801 0.000000 3 H 2.761316 3.138622 0.000000 4 O 3.459165 2.729063 2.871598 0.000000 5 H 3.885442 3.275013 3.429867 0.958881 0.000000 6 H 1.962656 0.980262 2.792156 1.752737 2.321477 7 C 1.522289 2.356744 4.132644 4.875764 5.280608 8 H 2.151963 2.598549 4.910707 5.118519 5.398655 9 H 2.163032 3.313558 4.428587 5.611215 5.957503 10 H 2.153426 2.614981 4.449387 5.254204 5.805587 11 C 1.523974 2.431602 2.964152 3.477086 3.538161 12 H 2.161449 2.670685 2.490991 2.720831 2.670894 13 H 2.170678 3.371007 3.247869 4.390280 4.434083 14 H 2.149828 2.732118 3.982004 3.873678 3.761517 15 H 3.428752 3.030552 2.082946 0.981148 1.544366 16 O 3.588270 3.780680 0.988447 2.701590 3.154121 17 H 4.246862 4.345062 1.550844 3.234057 3.801777 18 N 1.490942 2.319501 1.792780 3.657031 4.260459 19 O 2.380285 2.666439 2.658534 4.237406 5.024888 20 H 2.410211 2.151478 2.796766 3.668779 4.516755 21 H 2.055552 3.188418 2.348145 4.575511 5.099256 6 7 8 9 10 6 H 0.000000 7 C 3.217257 0.000000 8 H 3.442962 1.091407 0.000000 9 H 4.073821 1.092657 1.774616 0.000000 10 H 3.558094 1.090583 1.775339 1.777653 0.000000 11 C 2.506161 2.530589 2.811936 2.749954 3.469312 12 H 2.324370 3.473506 3.776034 3.772280 4.294616 13 H 3.516742 2.824306 3.242359 2.601550 3.789003 14 H 2.859974 2.738279 2.576665 3.022323 3.756065 15 H 2.148333 4.930713 5.354109 5.531324 5.311915 16 O 3.210621 5.031071 5.730465 5.346719 5.384867 17 H 3.809374 5.623543 6.392888 5.951860 5.824621 18 N 2.594526 2.500910 3.436655 2.800077 2.719685 19 O 3.102408 2.908995 3.861061 3.368420 2.551069 20 H 2.526886 3.086860 3.851739 3.800492 2.710542 21 H 3.540300 2.621099 3.648182 2.505911 2.880502 11 12 13 14 15 11 C 0.000000 12 H 1.091183 0.000000 13 H 1.092971 1.774539 0.000000 14 H 1.091406 1.775180 1.771714 0.000000 15 H 3.397345 2.543291 4.135177 4.030942 0.000000 16 O 3.547913 2.805777 3.858564 4.492915 1.744272 17 H 4.417599 3.739312 4.702531 5.382655 2.297353 18 N 2.414816 2.662935 2.658218 3.373442 3.261926 19 O 3.687746 3.955013 4.011151 4.509542 3.935231 20 H 3.769043 3.928513 4.331109 4.474526 3.536145 21 H 2.705639 3.118756 2.529021 3.676095 4.102855 16 17 18 19 20 16 O 0.000000 17 H 0.958918 0.000000 18 N 2.772718 3.221237 0.000000 19 O 3.555337 3.674376 1.426454 0.000000 20 H 3.569236 3.690914 1.876675 0.965302 0.000000 21 H 3.304171 3.722360 1.016893 1.928784 2.672458 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0551441 1.2426336 1.0638108 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.6263967521 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.6126729634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784723115 A.U. after 8 cycles Convg = 0.5283D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042649 0.000000549 -0.000108140 2 8 -0.000042874 -0.000226714 -0.000084117 3 1 0.000048251 0.000007978 -0.000018468 4 8 0.000351821 -0.000316682 0.000200418 5 1 0.000004117 -0.000018596 0.000023471 6 1 -0.000000797 -0.000002879 0.000000045 7 6 -0.000042691 0.000145119 -0.000153016 8 1 -0.000011742 0.000010146 0.000001979 9 1 -0.000002607 0.000030794 -0.000017490 10 1 0.000004187 0.000003169 -0.000023678 11 6 -0.000200596 -0.000000938 -0.000032359 12 1 -0.000017540 -0.000006676 0.000004817 13 1 -0.000022201 0.000000868 -0.000005307 14 1 -0.000019264 0.000001562 -0.000005402 15 1 0.000030605 -0.000016778 0.000005280 16 8 0.000712807 0.000181520 -0.000058235 17 1 0.000046189 0.000001914 -0.000024950 18 7 0.000091678 -0.000076635 -0.000167179 19 8 -0.000924114 0.000216370 0.000408225 20 1 -0.000013990 0.000095142 0.000038424 21 1 0.000051409 -0.000029233 0.000015681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924114 RMS 0.000182803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.43710 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964908 -0.375882 0.102827 2 8 0 -0.422637 -0.668045 -1.159731 3 1 0 1.330643 0.953091 0.880067 4 8 0 2.265676 -1.081257 -0.917243 5 1 0 2.541130 -1.921238 -0.545746 6 1 0 0.528668 -0.884094 -1.064283 7 6 0 -2.479286 -0.357797 -0.051410 8 1 0 -2.824248 -1.326746 -0.416533 9 1 0 -2.960028 -0.154014 0.908416 10 1 0 -2.770688 0.413102 -0.765627 11 6 0 -0.503014 -1.361591 1.169418 12 1 0 0.586883 -1.404877 1.200556 13 1 0 -0.870118 -1.071215 2.157096 14 1 0 -0.888771 -2.355750 0.937040 15 1 0 2.450194 -0.414011 -0.222075 16 8 0 2.300298 0.812763 1.009781 17 1 0 2.714938 1.642769 0.767495 18 7 0 -0.423048 0.956019 0.496414 19 8 0 -0.719946 1.907081 -0.524366 20 1 0 -0.337827 1.483122 -1.302748 21 1 0 -0.955141 1.300995 1.291358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404802 0.000000 3 H 2.764023 3.140517 0.000000 4 O 3.460458 2.730672 2.871094 0.000000 5 H 3.886010 3.275879 3.429284 0.958881 0.000000 6 H 1.962445 0.980188 2.792653 1.754335 2.322617 7 C 1.522320 2.356785 4.135412 4.877266 5.281410 8 H 2.151981 2.598839 4.913445 5.120381 5.399759 9 H 2.163031 3.313580 4.431291 5.612557 5.958221 10 H 2.153497 2.614870 4.452057 5.255574 5.806281 11 C 1.524003 2.431543 2.967116 3.478274 3.538616 12 H 2.161457 2.670769 2.493171 2.721792 2.671195 13 H 2.170828 3.371072 3.251456 4.391454 4.434468 14 H 2.149787 2.731681 3.984655 3.874692 3.761871 15 H 3.430734 3.032638 2.082566 0.981083 1.544268 16 O 3.591241 3.783378 0.988306 2.702208 3.154746 17 H 4.249470 4.347233 1.550677 3.234269 3.802230 18 N 1.490800 2.319569 1.795168 3.657616 4.260405 19 O 2.380189 2.668962 2.662225 4.242459 5.029025 20 H 2.413455 2.157583 2.798108 3.674626 4.522290 21 H 2.055388 3.188812 2.348405 4.574572 5.097220 6 7 8 9 10 6 H 0.000000 7 C 3.217248 0.000000 8 H 3.443481 1.091410 0.000000 9 H 4.073764 1.092660 1.774606 0.000000 10 H 3.557761 1.090553 1.775333 1.777608 0.000000 11 C 2.506350 2.530548 2.811508 2.750142 3.469334 12 H 2.324672 3.473498 3.775830 3.772344 4.294672 13 H 3.516944 2.824161 3.241525 2.601573 3.789152 14 H 2.860104 2.738355 2.576252 3.023005 3.755959 15 H 2.150013 4.932754 5.356364 5.533183 5.313867 16 O 3.212434 5.033960 5.733484 5.349389 5.387643 17 H 3.810541 5.626084 6.395507 5.954286 5.827061 18 N 2.593753 2.500867 3.436604 2.799676 2.720096 19 O 3.105029 2.906654 3.859709 3.364364 2.548672 20 H 2.532072 3.088798 3.855259 3.800710 2.711504 21 H 3.539117 2.622524 3.649038 2.506645 2.883705 11 12 13 14 15 11 C 0.000000 12 H 1.091201 0.000000 13 H 1.092974 1.774584 0.000000 14 H 1.091402 1.775149 1.771698 0.000000 15 H 3.399353 2.545117 4.137251 4.032690 0.000000 16 O 3.551318 2.808934 3.862285 4.496101 1.744967 17 H 4.420739 3.742232 4.706307 5.385500 2.297756 18 N 2.414673 2.662631 2.658461 3.373257 3.263239 19 O 3.687842 3.956289 4.010366 4.509539 3.940639 20 H 3.772437 3.932195 4.333415 4.478518 3.541191 21 H 2.703452 3.115738 2.526680 3.674470 4.102199 16 17 18 19 20 16 O 0.000000 17 H 0.958925 0.000000 18 N 2.775010 3.223672 0.000000 19 O 3.559917 3.679292 1.426415 0.000000 20 H 3.571676 3.691987 1.876722 0.965213 0.000000 21 H 3.303867 3.722999 1.016891 1.928603 2.672757 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0546905 1.2415220 1.0624731 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.5148294984 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.5011136238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784740267 A.U. after 8 cycles Convg = 0.5210D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034505 0.000001233 -0.000098526 2 8 -0.000028223 -0.000191301 -0.000078395 3 1 0.000043742 0.000008192 -0.000017668 4 8 0.000310659 -0.000309779 0.000199348 5 1 0.000002232 -0.000017406 0.000023469 6 1 -0.000000003 -0.000002529 0.000000254 7 6 -0.000034256 0.000127511 -0.000145876 8 1 -0.000009518 0.000008432 0.000002279 9 1 -0.000002328 0.000028464 -0.000016951 10 1 0.000004633 0.000001426 -0.000022903 11 6 -0.000179385 -0.000001167 -0.000031485 12 1 -0.000016430 -0.000005791 0.000005592 13 1 -0.000021720 0.000000035 -0.000005149 14 1 -0.000016085 0.000001079 -0.000006221 15 1 0.000027554 -0.000015835 0.000004965 16 8 0.000643459 0.000173332 -0.000082900 17 1 0.000041149 0.000001853 -0.000024850 18 7 0.000080026 -0.000067314 -0.000141927 19 8 -0.000842715 0.000202127 0.000389210 20 1 -0.000014752 0.000084855 0.000033629 21 1 0.000046465 -0.000027417 0.000014104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842715 RMS 0.000167341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.48334 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965088 -0.375868 0.102277 2 8 0 -0.422722 -0.668808 -1.160064 3 1 0 1.333556 0.953644 0.878860 4 8 0 2.266960 -1.082607 -0.916370 5 1 0 2.541275 -1.922590 -0.544035 6 1 0 0.528619 -0.884228 -1.064260 7 6 0 -2.479459 -0.357098 -0.052249 8 1 0 -2.824875 -1.326256 -0.416396 9 1 0 -2.960222 -0.152081 0.907306 10 1 0 -2.770394 0.413203 -0.767254 11 6 0 -0.504021 -1.361609 1.169233 12 1 0 0.585864 -1.405178 1.200942 13 1 0 -0.871620 -1.071252 2.156736 14 1 0 -0.889832 -2.355681 0.936585 15 1 0 2.452020 -0.415066 -0.221717 16 8 0 2.302992 0.813507 1.009362 17 1 0 2.717753 1.643056 0.765697 18 7 0 -0.422651 0.955671 0.495765 19 8 0 -0.723523 1.907975 -0.522645 20 1 0 -0.338442 1.488350 -1.301817 21 1 0 -0.952372 1.299330 1.292858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404806 0.000000 3 H 2.766667 3.142304 0.000000 4 O 3.461684 2.732217 2.870612 0.000000 5 H 3.886470 3.276696 3.428694 0.958881 0.000000 6 H 1.962243 0.980119 2.793101 1.755864 2.323707 7 C 1.522350 2.356816 4.138126 4.878684 5.282081 8 H 2.151991 2.599157 4.916114 5.122122 5.400692 9 H 2.163033 3.313598 4.433956 5.613832 5.958822 10 H 2.153566 2.614691 4.454680 5.256864 5.806856 11 C 1.524029 2.431503 2.970084 3.479356 3.538900 12 H 2.161479 2.670924 2.495359 2.722710 2.671385 13 H 2.170967 3.371147 3.255145 4.392584 4.434726 14 H 2.149742 2.731239 3.987281 3.875499 3.761954 15 H 3.432658 3.034637 2.082210 0.981020 1.544178 16 O 3.594130 3.785920 0.988168 2.702775 3.155322 17 H 4.252000 4.349236 1.550515 3.234471 3.802681 18 N 1.490660 2.319634 1.797507 3.658239 4.260332 19 O 2.380089 2.671441 2.665810 4.247540 5.033150 20 H 2.416501 2.163452 2.799436 3.680558 4.527860 21 H 2.055221 3.189189 2.348693 4.573665 5.095146 6 7 8 9 10 6 H 0.000000 7 C 3.217229 0.000000 8 H 3.443986 1.091413 0.000000 9 H 4.073711 1.092663 1.774597 0.000000 10 H 3.557390 1.090523 1.775328 1.777564 0.000000 11 C 2.506537 2.530497 2.811020 2.750362 3.469350 12 H 2.325039 3.473494 3.775599 3.772426 4.294737 13 H 3.517167 2.823965 3.240562 2.601578 3.789283 14 H 2.860167 2.738437 2.575785 3.023777 3.755835 15 H 2.151619 4.934731 5.358525 5.535000 5.315755 16 O 3.214128 5.036782 5.736410 5.352028 5.390349 17 H 3.811590 5.628558 6.398038 5.956674 5.829428 18 N 2.593033 2.500828 3.436555 2.799240 2.720548 19 O 3.107669 2.904332 3.858397 3.360270 2.546342 20 H 2.537194 3.090478 3.858540 3.800654 2.712211 21 H 3.537975 2.623941 3.649866 2.507330 2.886951 11 12 13 14 15 11 C 0.000000 12 H 1.091215 0.000000 13 H 1.092977 1.774629 0.000000 14 H 1.091399 1.775110 1.771682 0.000000 15 H 3.401304 2.546924 4.139349 4.034306 0.000000 16 O 3.554717 2.812081 3.866128 4.499241 1.745612 17 H 4.423877 3.745146 4.710208 5.388299 2.298144 18 N 2.414533 2.662327 2.658725 3.373074 3.264573 19 O 3.687929 3.957554 4.009590 4.509520 3.946030 20 H 3.775682 3.935816 4.335600 4.482304 3.546306 21 H 2.701278 3.112713 2.524374 3.672866 4.101583 16 17 18 19 20 16 O 0.000000 17 H 0.958932 0.000000 18 N 2.777252 3.226066 0.000000 19 O 3.564366 3.684072 1.426382 0.000000 20 H 3.574093 3.693085 1.876736 0.965133 0.000000 21 H 3.303603 3.723690 1.016889 1.928438 2.673010 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0542612 1.2404637 1.0611518 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.4068263649 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.3931181592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784755849 A.U. after 8 cycles Convg = 0.5073D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027264 0.000003264 -0.000088702 2 8 -0.000012755 -0.000152877 -0.000071394 3 1 0.000038391 0.000007789 -0.000016769 4 8 0.000271034 -0.000302819 0.000197294 5 1 0.000000315 -0.000016002 0.000023210 6 1 0.000000187 -0.000002070 0.000000231 7 6 -0.000026100 0.000110017 -0.000138311 8 1 -0.000007853 0.000006921 0.000002218 9 1 -0.000002089 0.000025989 -0.000016527 10 1 0.000004155 -0.000000303 -0.000021909 11 6 -0.000160034 -0.000003179 -0.000030996 12 1 -0.000014188 -0.000004226 0.000006155 13 1 -0.000020596 -0.000000948 -0.000005377 14 1 -0.000013168 0.000000720 -0.000006744 15 1 0.000024184 -0.000014877 0.000004578 16 8 0.000576323 0.000166518 -0.000105921 17 1 0.000036212 0.000001513 -0.000024950 18 7 0.000066827 -0.000057080 -0.000116091 19 8 -0.000758066 0.000182706 0.000367747 20 1 -0.000016610 0.000073851 0.000029372 21 1 0.000041096 -0.000024904 0.000012886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758066 RMS 0.000151833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.52958 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965244 -0.375841 0.101736 2 8 0 -0.422745 -0.669460 -1.160398 3 1 0 1.336412 0.954229 0.877604 4 8 0 2.268192 -1.084068 -0.915414 5 1 0 2.541304 -1.924026 -0.542142 6 1 0 0.528614 -0.884340 -1.064228 7 6 0 -2.479603 -0.356438 -0.053130 8 1 0 -2.825434 -1.325837 -0.416247 9 1 0 -2.960423 -0.150137 0.906125 10 1 0 -2.770081 0.413206 -0.768981 11 6 0 -0.505007 -1.361641 1.169030 12 1 0 0.584863 -1.405415 1.201406 13 1 0 -0.873207 -1.071373 2.156338 14 1 0 -0.890780 -2.355641 0.936033 15 1 0 2.453799 -0.416159 -0.221345 16 8 0 2.305651 0.814299 1.008790 17 1 0 2.720503 1.643381 0.763670 18 7 0 -0.422288 0.955341 0.495192 19 8 0 -0.727068 1.908867 -0.520866 20 1 0 -0.339360 1.493346 -1.300844 21 1 0 -0.949701 1.297655 1.294389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404813 0.000000 3 H 2.769239 3.143955 0.000000 4 O 3.462844 2.733690 2.870154 0.000000 5 H 3.886816 3.277463 3.428089 0.958881 0.000000 6 H 1.962054 0.980055 2.793489 1.757318 2.324745 7 C 1.522380 2.356839 4.140783 4.880014 5.282610 8 H 2.152000 2.599520 4.918711 5.123734 5.401440 9 H 2.163035 3.313612 4.436579 5.615038 5.959292 10 H 2.153643 2.614452 4.457268 5.258086 5.807316 11 C 1.524052 2.431484 2.973047 3.480314 3.538982 12 H 2.161511 2.671146 2.497518 2.723561 2.671437 13 H 2.171089 3.371229 3.258933 4.393656 4.434827 14 H 2.149699 2.730803 3.989867 3.876062 3.761714 15 H 3.434511 3.036526 2.081875 0.980961 1.544096 16 O 3.596935 3.788280 0.988036 2.703287 3.155843 17 H 4.254427 4.351009 1.550361 3.234638 3.803111 18 N 1.490522 2.319689 1.799796 3.658918 4.260245 19 O 2.379969 2.673833 2.669270 4.252636 5.037239 20 H 2.419260 2.168965 2.800802 3.686590 4.533463 21 H 2.055055 3.189546 2.349035 4.572819 5.093053 6 7 8 9 10 6 H 0.000000 7 C 3.217199 0.000000 8 H 3.444480 1.091415 0.000000 9 H 4.073663 1.092665 1.774588 0.000000 10 H 3.556991 1.090492 1.775318 1.777516 0.000000 11 C 2.506717 2.530441 2.810475 2.750624 3.469370 12 H 2.325463 3.473495 3.775349 3.772529 4.294818 13 H 3.517404 2.823719 3.239466 2.601573 3.789406 14 H 2.860149 2.738542 2.575276 3.024660 3.755711 15 H 2.153133 4.936630 5.360579 5.536764 5.317582 16 O 3.215686 5.039540 5.739247 5.354645 5.392996 17 H 3.812474 5.630945 6.400460 5.959020 5.831712 18 N 2.592379 2.500793 3.436511 2.798763 2.721062 19 O 3.110303 2.902028 3.857123 3.356139 2.544104 20 H 2.542195 3.091784 3.861459 3.800226 2.712560 21 H 3.536890 2.625344 3.650666 2.507958 2.890248 11 12 13 14 15 11 C 0.000000 12 H 1.091230 0.000000 13 H 1.092979 1.774669 0.000000 14 H 1.091396 1.775070 1.771665 0.000000 15 H 3.403177 2.548680 4.141455 4.035756 0.000000 16 O 3.558116 2.815199 3.870112 4.502331 1.746198 17 H 4.427007 3.748030 4.714252 5.391035 2.298497 18 N 2.414395 2.662003 2.659004 3.372896 3.265932 19 O 3.687991 3.958769 4.008816 4.509477 3.951376 20 H 3.778712 3.939322 4.337613 4.485798 3.551515 21 H 2.699133 3.109682 2.522122 3.671303 4.101027 16 17 18 19 20 16 O 0.000000 17 H 0.958939 0.000000 18 N 2.779447 3.228407 0.000000 19 O 3.568657 3.688667 1.426351 0.000000 20 H 3.576535 3.694251 1.876718 0.965060 0.000000 21 H 3.303411 3.724458 1.016887 1.928288 2.673209 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0538714 1.2394635 1.0598500 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.3032717971 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.2895709634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784769909 A.U. after 8 cycles Convg = 0.4878D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021523 0.000004260 -0.000077172 2 8 0.000002785 -0.000117446 -0.000063689 3 1 0.000033504 0.000007480 -0.000015671 4 8 0.000233197 -0.000296062 0.000193858 5 1 -0.000001425 -0.000014496 0.000022826 6 1 0.000000452 -0.000001594 0.000000620 7 6 -0.000020016 0.000091810 -0.000130013 8 1 -0.000006001 0.000005428 0.000002063 9 1 -0.000001987 0.000023217 -0.000015896 10 1 0.000004397 -0.000001259 -0.000020629 11 6 -0.000140973 -0.000005943 -0.000030880 12 1 -0.000012710 -0.000003277 0.000006013 13 1 -0.000019570 -0.000002359 -0.000005099 14 1 -0.000010380 -0.000000064 -0.000007317 15 1 0.000021322 -0.000014326 0.000004257 16 8 0.000510726 0.000161327 -0.000127292 17 1 0.000031390 0.000001161 -0.000025044 18 7 0.000053544 -0.000048327 -0.000089238 19 8 -0.000674462 0.000164298 0.000345187 20 1 -0.000017705 0.000068327 0.000021435 21 1 0.000035434 -0.000022156 0.000011683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674462 RMS 0.000136954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.57582 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965377 -0.375806 0.101206 2 8 0 -0.422696 -0.670011 -1.160721 3 1 0 1.339179 0.954852 0.876297 4 8 0 2.269360 -1.085648 -0.914379 5 1 0 2.541215 -1.925552 -0.540070 6 1 0 0.528664 -0.884435 -1.064165 7 6 0 -2.479718 -0.355834 -0.054045 8 1 0 -2.825911 -1.325496 -0.416118 9 1 0 -2.960637 -0.148236 0.904883 10 1 0 -2.769742 0.413121 -0.770776 11 6 0 -0.505966 -1.361697 1.168806 12 1 0 0.583889 -1.405608 1.201926 13 1 0 -0.874859 -1.071612 2.155912 14 1 0 -0.891608 -2.355643 0.935371 15 1 0 2.455524 -0.417298 -0.220961 16 8 0 2.308246 0.815148 1.008047 17 1 0 2.723151 1.643758 0.761406 18 7 0 -0.421964 0.955030 0.494695 19 8 0 -0.730560 1.909779 -0.519022 20 1 0 -0.340407 1.498299 -1.299849 21 1 0 -0.947153 1.295989 1.295931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404820 0.000000 3 H 2.771713 3.145446 0.000000 4 O 3.463929 2.735069 2.869737 0.000000 5 H 3.887047 3.278165 3.427494 0.958881 0.000000 6 H 1.961874 0.979993 2.793798 1.758677 2.325718 7 C 1.522410 2.356857 4.143357 4.881244 5.282992 8 H 2.152005 2.599911 4.921210 5.125190 5.401988 9 H 2.163041 3.313625 4.439148 5.616165 5.959623 10 H 2.153716 2.614164 4.459771 5.259227 5.807657 11 C 1.524076 2.431473 2.975991 3.481134 3.538856 12 H 2.161550 2.671408 2.499654 2.724322 2.671333 13 H 2.171210 3.371319 3.262811 4.394655 4.434760 14 H 2.149656 2.730354 3.992402 3.876361 3.761140 15 H 3.436288 3.038284 2.081585 0.980906 1.544022 16 O 3.599630 3.790422 0.987910 2.703749 3.156324 17 H 4.256729 4.352523 1.550216 3.234785 3.803540 18 N 1.490388 2.319733 1.802012 3.659655 4.260155 19 O 2.379858 2.676168 2.672568 4.257747 5.041302 20 H 2.421945 2.174327 2.802135 3.692730 4.539138 21 H 2.054896 3.189882 2.349422 4.572047 5.090967 6 7 8 9 10 6 H 0.000000 7 C 3.217160 0.000000 8 H 3.444949 1.091417 0.000000 9 H 4.073617 1.092667 1.774580 0.000000 10 H 3.556573 1.090463 1.775311 1.777469 0.000000 11 C 2.506870 2.530380 2.809883 2.750918 3.469386 12 H 2.325907 3.473497 3.775080 3.772649 4.294901 13 H 3.517642 2.823441 3.238271 2.601570 3.789527 14 H 2.860029 2.738663 2.574734 3.025632 3.755579 15 H 2.154531 4.938447 5.362506 5.538476 5.319333 16 O 3.217073 5.042206 5.741966 5.357227 5.395535 17 H 3.813168 5.633221 6.402744 5.961315 5.833860 18 N 2.591789 2.500766 3.436472 2.798269 2.721607 19 O 3.112950 2.899786 3.855917 3.352041 2.541973 20 H 2.547205 3.092974 3.864264 3.799674 2.712784 21 H 3.535864 2.626729 3.651442 2.508549 2.893537 11 12 13 14 15 11 C 0.000000 12 H 1.091242 0.000000 13 H 1.092982 1.774708 0.000000 14 H 1.091393 1.775024 1.771648 0.000000 15 H 3.404962 2.550369 4.143562 4.037026 0.000000 16 O 3.561500 2.818288 3.874224 4.505359 1.746733 17 H 4.430117 3.750884 4.718428 5.393696 2.298831 18 N 2.414271 2.661677 2.659329 3.372731 3.267321 19 O 3.688057 3.959953 4.008090 4.509437 3.956673 20 H 3.781699 3.942827 4.339628 4.489198 3.556789 21 H 2.697054 3.106695 2.519986 3.669809 4.100552 16 17 18 19 20 16 O 0.000000 17 H 0.958944 0.000000 18 N 2.781572 3.230670 0.000000 19 O 3.572744 3.693018 1.426324 0.000000 20 H 3.578889 3.695311 1.876748 0.965000 0.000000 21 H 3.303288 3.725292 1.016886 1.928135 2.673414 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0534969 1.2385362 1.0585692 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.2037419395 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.1900481723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784782596 A.U. after 8 cycles Convg = 0.4657D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.81D-02 5.56D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.80D-03 1.41D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.20D-04 3.19D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.72D-06 2.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 59 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 8.39D-09 1.45D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.87D-11 8.31D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 310 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001213 0.000004705 -0.000072988 2 8 0.000025130 -0.000094973 -0.000056558 3 1 0.000023350 0.000007885 -0.000017871 4 8 0.000170410 -0.000278559 0.000199782 5 1 -0.000006152 -0.000013666 0.000022246 6 1 0.000004524 0.000000218 0.000002907 7 6 0.000010949 0.000080554 -0.000120738 8 1 -0.000010004 -0.000002303 -0.000000389 9 1 -0.000001962 0.000021188 -0.000014166 10 1 0.000002575 0.000002676 -0.000022577 11 6 -0.000114695 -0.000018274 -0.000026196 12 1 -0.000004857 -0.000002577 0.000003874 13 1 -0.000022782 -0.000005162 0.000004398 14 1 -0.000005317 0.000002442 -0.000012815 15 1 0.000012900 -0.000011990 0.000004118 16 8 0.000417164 0.000144653 -0.000158164 17 1 0.000024206 0.000001601 -0.000027819 18 7 0.000049966 -0.000036894 -0.000060155 19 8 -0.000586226 0.000145897 0.000311272 20 1 -0.000018354 0.000070890 0.000026713 21 1 0.000030389 -0.000018313 0.000015126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586226 RMS 0.000119683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 4.62203 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965360 -0.375777 0.100669 2 8 0 -0.422466 -0.670526 -1.161024 3 1 0 1.341595 0.955501 0.874789 4 8 0 2.270258 -1.087328 -0.913167 5 1 0 2.540684 -1.927162 -0.537675 6 1 0 0.528895 -0.884524 -1.064055 7 6 0 -2.479666 -0.355247 -0.055021 8 1 0 -2.826263 -1.325189 -0.416003 9 1 0 -2.960727 -0.146285 0.903544 10 1 0 -2.769202 0.412992 -0.772684 11 6 0 -0.506797 -1.361823 1.168560 12 1 0 0.583049 -1.405660 1.202651 13 1 0 -0.876699 -1.072229 2.155448 14 1 0 -0.892030 -2.355737 0.934336 15 1 0 2.456911 -0.418443 -0.220456 16 8 0 2.310535 0.816020 1.006990 17 1 0 2.725476 1.644093 0.758590 18 7 0 -0.421612 0.954754 0.494274 19 8 0 -0.734016 1.910767 -0.517031 20 1 0 -0.340971 1.503814 -1.298666 21 1 0 -0.944607 1.294294 1.297545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404806 0.000000 3 H 2.773735 3.146492 0.000000 4 O 3.464592 2.736041 2.869207 0.000000 5 H 3.886724 3.278407 3.426749 0.958877 0.000000 6 H 1.961684 0.979942 2.793795 1.759614 2.326256 7 C 1.522427 2.356845 4.145437 4.882022 5.282782 8 H 2.152044 2.600362 4.923285 5.126235 5.401972 9 H 2.163045 3.313615 4.441254 5.616869 5.959376 10 H 2.153775 2.613807 4.461741 5.259929 5.807447 11 C 1.524125 2.431453 2.978733 3.481519 3.538076 12 H 2.161618 2.671786 2.501593 2.724829 2.670773 13 H 2.171410 3.371451 3.266895 4.395448 4.434222 14 H 2.149562 2.729645 3.994612 3.875848 3.759524 15 H 3.437569 3.039577 2.081156 0.980865 1.543982 16 O 3.601845 3.792018 0.987814 2.703952 3.156581 17 H 4.258522 4.353380 1.550093 3.234603 3.803724 18 N 1.490269 2.319816 1.803799 3.660212 4.259760 19 O 2.379781 2.678594 2.675417 4.262765 5.045174 20 H 2.425049 2.180216 2.802781 3.698803 4.544738 21 H 2.054770 3.190253 2.349515 4.571075 5.088522 6 7 8 9 10 6 H 0.000000 7 C 3.217099 0.000000 8 H 3.445467 1.091433 0.000000 9 H 4.073562 1.092672 1.774571 0.000000 10 H 3.556106 1.090441 1.775318 1.777418 0.000000 11 C 2.506999 2.530328 2.809289 2.751280 3.469420 12 H 2.326472 3.473519 3.774908 3.772776 4.295001 13 H 3.517972 2.823073 3.236842 2.601501 3.789644 14 H 2.859557 2.738864 2.574238 3.026902 3.755470 15 H 2.155490 4.939753 5.363987 5.539698 5.320573 16 O 3.217968 5.044379 5.744248 5.359378 5.397536 17 H 3.813254 5.634965 6.404539 5.963168 5.835400 18 N 2.591292 2.500683 3.436436 2.797659 2.722107 19 O 3.115739 2.897511 3.854753 3.347796 2.539817 20 H 2.552620 3.094637 3.867691 3.799431 2.713458 21 H 3.534913 2.628085 3.652201 2.509033 2.896841 11 12 13 14 15 11 C 0.000000 12 H 1.091260 0.000000 13 H 1.092996 1.774785 0.000000 14 H 1.091388 1.774964 1.771649 0.000000 15 H 3.406303 2.551703 4.145517 4.037581 0.000000 16 O 3.564613 2.821055 3.878518 4.507965 1.746982 17 H 4.432967 3.753422 4.722847 5.395913 2.298851 18 N 2.414218 2.661333 2.659937 3.372580 3.268394 19 O 3.688183 3.961143 4.007589 4.509378 3.961715 20 H 3.785047 3.946573 4.342108 4.492894 3.561706 21 H 2.695046 3.103625 2.518141 3.668434 4.099770 16 17 18 19 20 16 O 0.000000 17 H 0.958949 0.000000 18 N 2.783298 3.232524 0.000000 19 O 3.576367 3.696811 1.426287 0.000000 20 H 3.580446 3.695278 1.876860 0.964908 0.000000 21 H 3.302895 3.725901 1.016886 1.927972 2.673684 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0531737 1.2378736 1.0574190 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.1210348930 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.1073466911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784794226 A.U. after 8 cycles Convg = 0.4742D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016625 0.000002968 -0.000057858 2 8 0.000027085 -0.000073444 -0.000047480 3 1 0.000029217 0.000006107 -0.000011004 4 8 0.000175549 -0.000286722 0.000179348 5 1 -0.000001456 -0.000014219 0.000023272 6 1 -0.000001842 -0.000003217 -0.000000811 7 6 -0.000023978 0.000055148 -0.000115280 8 1 0.000002615 0.000008725 0.000002780 9 1 -0.000001211 0.000016921 -0.000014414 10 1 0.000006618 -0.000007276 -0.000014929 11 6 -0.000105114 -0.000003668 -0.000036043 12 1 -0.000014908 0.000000086 0.000009184 13 1 -0.000013308 -0.000003356 -0.000014976 14 1 -0.000006786 -0.000003385 -0.000004469 15 1 0.000019975 -0.000013637 0.000003855 16 8 0.000390326 0.000157823 -0.000160506 17 1 0.000024110 0.000002476 -0.000025020 18 7 0.000028641 -0.000037138 -0.000057262 19 8 -0.000527851 0.000141579 0.000309528 20 1 -0.000016497 0.000073702 0.000023841 21 1 0.000025441 -0.000019473 0.000008244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527851 RMS 0.000112836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 4.66826 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965518 -0.375748 0.100127 2 8 0 -0.422362 -0.670974 -1.161337 3 1 0 1.344175 0.956162 0.873538 4 8 0 2.271416 -1.089138 -0.912094 5 1 0 2.540668 -1.928817 -0.535413 6 1 0 0.528931 -0.884738 -1.063945 7 6 0 -2.479819 -0.354848 -0.055950 8 1 0 -2.826543 -1.325075 -0.415974 9 1 0 -2.961030 -0.144735 0.902285 10 1 0 -2.768949 0.412689 -0.774461 11 6 0 -0.507695 -1.361849 1.168290 12 1 0 0.582119 -1.405727 1.203194 13 1 0 -0.878292 -1.072374 2.154926 14 1 0 -0.892736 -2.355767 0.933758 15 1 0 2.458675 -0.419675 -0.220185 16 8 0 2.312988 0.817010 1.006014 17 1 0 2.727839 1.644669 0.756076 18 7 0 -0.421425 0.954457 0.493869 19 8 0 -0.737309 1.911786 -0.515033 20 1 0 -0.341218 1.509529 -1.297452 21 1 0 -0.942387 1.292631 1.299029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404802 0.000000 3 H 2.776118 3.147847 0.000000 4 O 3.465726 2.737412 2.869061 0.000000 5 H 3.887065 3.279252 3.426346 0.958877 0.000000 6 H 1.961507 0.979867 2.794168 1.760992 2.327345 7 C 1.522467 2.356893 4.147966 4.883278 5.283233 8 H 2.151975 2.600673 4.925624 5.127474 5.402381 9 H 2.163074 3.313653 4.443826 5.618039 5.959748 10 H 2.153811 2.613516 4.464197 5.261151 5.807911 11 C 1.524129 2.431410 2.981523 3.482216 3.537877 12 H 2.161665 2.672051 2.503582 2.725508 2.670635 13 H 2.171427 3.371438 3.270516 4.396312 4.434040 14 H 2.149584 2.729323 3.997033 3.876000 3.758858 15 H 3.439422 3.041265 2.081169 0.980809 1.543892 16 O 3.604429 3.793896 0.987680 2.704491 3.157120 17 H 4.260662 4.354589 1.549957 3.234937 3.804311 18 N 1.490140 2.319857 1.805960 3.661203 4.259893 19 O 2.379772 2.680961 2.678418 4.267978 5.049335 20 H 2.428425 2.186253 2.803562 3.705055 4.550626 21 H 2.054602 3.190545 2.350025 4.570604 5.086706 6 7 8 9 10 6 H 0.000000 7 C 3.217050 0.000000 8 H 3.445717 1.091410 0.000000 9 H 4.073511 1.092669 1.774569 0.000000 10 H 3.555718 1.090398 1.775290 1.777385 0.000000 11 C 2.507011 2.530235 2.808612 2.751540 3.469371 12 H 2.326839 3.473508 3.774545 3.772870 4.295046 13 H 3.518041 2.822712 3.235594 2.601426 3.789631 14 H 2.859350 2.738984 2.573657 3.027786 3.755335 15 H 2.156879 4.941649 5.365781 5.541545 5.322415 16 O 3.219245 5.046981 5.746769 5.361993 5.399967 17 H 3.813866 5.637123 6.406578 5.965448 5.837379 18 N 2.590868 2.500714 3.436375 2.797253 2.722691 19 O 3.118528 2.895640 3.853827 3.344100 2.538140 20 H 2.558163 3.096908 3.871539 3.799848 2.714857 21 H 3.534028 2.629421 3.652898 2.509651 2.899998 11 12 13 14 15 11 C 0.000000 12 H 1.091256 0.000000 13 H 1.092972 1.774745 0.000000 14 H 1.091392 1.774928 1.771598 0.000000 15 H 3.408065 2.553384 4.147592 4.038811 0.000000 16 O 3.567914 2.824066 3.882530 4.510920 1.747621 17 H 4.435961 3.756187 4.726869 5.398484 2.299358 18 N 2.414034 2.660961 2.660054 3.372421 3.270028 19 O 3.688223 3.962208 4.006716 4.509453 3.966984 20 H 3.788457 3.950253 4.344374 4.496997 3.566753 21 H 2.693012 3.100716 2.515932 3.666974 4.099661 16 17 18 19 20 16 O 0.000000 17 H 0.958952 0.000000 18 N 2.785354 3.234657 0.000000 19 O 3.580005 3.700584 1.426235 0.000000 20 H 3.581948 3.695180 1.877063 0.964820 0.000000 21 H 3.302959 3.726833 1.016881 1.927754 2.673979 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0527163 1.2370289 1.0561260 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 458.0216162510 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 458.0079349751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784805018 A.U. after 8 cycles Convg = 0.4576D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002365 0.000002071 -0.000067157 2 8 0.000029915 -0.000083620 -0.000049364 3 1 0.000017871 0.000007135 -0.000015412 4 8 0.000147676 -0.000277465 0.000180613 5 1 -0.000004639 -0.000013482 0.000020938 6 1 0.000004554 -0.000000698 0.000002925 7 6 0.000009269 0.000048276 -0.000108441 8 1 -0.000007701 -0.000004794 -0.000001823 9 1 -0.000002486 0.000014836 -0.000012116 10 1 0.000000947 0.000001438 -0.000019700 11 6 -0.000093219 -0.000013394 -0.000025814 12 1 -0.000002570 -0.000000859 0.000002616 13 1 -0.000019361 -0.000003871 0.000004788 14 1 -0.000003502 0.000002378 -0.000010879 15 1 0.000010432 -0.000011031 0.000002439 16 8 0.000340390 0.000147158 -0.000174948 17 1 0.000017947 0.000003540 -0.000026778 18 7 0.000025919 -0.000029405 -0.000038451 19 8 -0.000480823 0.000134924 0.000286415 20 1 -0.000012246 0.000093115 0.000038267 21 1 0.000023992 -0.000016252 0.000011880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480823 RMS 0.000104486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 4.71448 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965497 -0.375750 0.099543 2 8 0 -0.422099 -0.671572 -1.161626 3 1 0 1.346256 0.956799 0.872051 4 8 0 2.272274 -1.090936 -0.910915 5 1 0 2.540223 -1.930460 -0.532963 6 1 0 0.529166 -0.884972 -1.063791 7 6 0 -2.479766 -0.354466 -0.056919 8 1 0 -2.826761 -1.324965 -0.415996 9 1 0 -2.961139 -0.143200 0.900988 10 1 0 -2.768493 0.412425 -0.776257 11 6 0 -0.508418 -1.361922 1.168055 12 1 0 0.581391 -1.405678 1.203862 13 1 0 -0.879965 -1.072897 2.154483 14 1 0 -0.893024 -2.355840 0.932825 15 1 0 2.459943 -0.420834 -0.219793 16 8 0 2.314989 0.817966 1.004781 17 1 0 2.729738 1.645160 0.753111 18 7 0 -0.421180 0.954193 0.493474 19 8 0 -0.740551 1.912950 -0.512872 20 1 0 -0.339744 1.516746 -1.295834 21 1 0 -0.940043 1.290941 1.300586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404756 0.000000 3 H 2.777887 3.148732 0.000000 4 O 3.466364 2.738315 2.868745 0.000000 5 H 3.886806 3.279537 3.425768 0.958876 0.000000 6 H 1.961293 0.979804 2.794144 1.761879 2.327912 7 C 1.522479 2.356889 4.149800 4.884013 5.283054 8 H 2.151998 2.601016 4.927432 5.128340 5.402298 9 H 2.163096 3.313651 4.445727 5.618703 5.959488 10 H 2.153843 2.613260 4.465917 5.261898 5.807820 11 C 1.524196 2.431346 2.983940 3.482499 3.537076 12 H 2.161744 2.672347 2.505277 2.725882 2.670015 13 H 2.171661 3.371540 3.274195 4.397000 4.433448 14 H 2.149505 2.728599 3.998956 3.875368 3.757215 15 H 3.440588 3.042381 2.080936 0.980769 1.543856 16 O 3.606384 3.795220 0.987591 2.704741 3.157409 17 H 4.262157 4.355173 1.549842 3.234885 3.804597 18 N 1.490037 2.320015 1.807528 3.661907 4.259660 19 O 2.379874 2.683663 2.680858 4.273042 5.053284 20 H 2.433142 2.193976 2.802831 3.710904 4.556249 21 H 2.054510 3.190958 2.349991 4.569799 5.084444 6 7 8 9 10 6 H 0.000000 7 C 3.216971 0.000000 8 H 3.446082 1.091426 0.000000 9 H 4.073428 1.092675 1.774563 0.000000 10 H 3.555344 1.090382 1.775306 1.777353 0.000000 11 C 2.507030 2.530166 2.808077 2.751808 3.469380 12 H 2.327255 3.473514 3.774382 3.772944 4.295125 13 H 3.518275 2.822376 3.234335 2.601322 3.789718 14 H 2.858768 2.739131 2.573200 3.028843 3.755215 15 H 2.157697 4.942839 5.367046 5.542686 5.323581 16 O 3.219962 5.048909 5.748770 5.363968 5.401699 17 H 3.813819 5.638579 6.408052 5.967091 5.838591 18 N 2.590514 2.500659 3.436353 2.796736 2.723161 19 O 3.121548 2.893775 3.853019 3.340324 2.536433 20 H 2.564585 3.100974 3.877459 3.801732 2.718144 21 H 3.533193 2.630765 3.653673 2.510233 2.903153 11 12 13 14 15 11 C 0.000000 12 H 1.091275 0.000000 13 H 1.092989 1.774820 0.000000 14 H 1.091388 1.774872 1.771599 0.000000 15 H 3.409242 2.554539 4.149380 4.039203 0.000000 16 O 3.570742 2.826586 3.886503 4.513266 1.747918 17 H 4.438510 3.758481 4.730922 5.400435 2.299491 18 N 2.413930 2.660600 2.660550 3.372238 3.271134 19 O 3.688385 3.963332 4.006183 4.509530 3.971852 20 H 3.792878 3.954432 4.347732 4.502217 3.570760 21 H 2.691012 3.097721 2.514056 3.665579 4.098979 16 17 18 19 20 16 O 0.000000 17 H 0.958959 0.000000 18 N 2.786865 3.236221 0.000000 19 O 3.583098 3.703691 1.426164 0.000000 20 H 3.581721 3.692747 1.877424 0.964704 0.000000 21 H 3.302491 3.727263 1.016881 1.927518 2.674461 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0522365 1.2364979 1.0549986 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.9387645612 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.9250882927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784815689 A.U. after 8 cycles Convg = 0.5141D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000371 -0.000003229 -0.000063672 2 8 0.000038815 -0.000102442 -0.000043967 3 1 0.000018287 0.000005792 -0.000013219 4 8 0.000133399 -0.000274460 0.000173391 5 1 -0.000004588 -0.000011400 0.000020714 6 1 0.000001474 -0.000002554 0.000001234 7 6 0.000001850 0.000037093 -0.000108283 8 1 -0.000001226 0.000001120 -0.000000388 9 1 -0.000000854 0.000012918 -0.000012552 10 1 0.000004574 -0.000003046 -0.000015639 11 6 -0.000080004 -0.000006495 -0.000027571 12 1 -0.000006959 0.000000918 0.000006014 13 1 -0.000014384 -0.000004357 -0.000005190 14 1 -0.000002033 -0.000000143 -0.000007710 15 1 0.000011680 -0.000011317 0.000002846 16 8 0.000294326 0.000149111 -0.000187648 17 1 0.000014848 0.000001512 -0.000025988 18 7 0.000021582 -0.000027022 -0.000041766 19 8 -0.000442727 0.000127699 0.000275034 20 1 -0.000011922 0.000128212 0.000066136 21 1 0.000024234 -0.000017908 0.000008225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442727 RMS 0.000099339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 4.76068 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965470 -0.375793 0.098920 2 8 0 -0.421863 -0.672351 -1.161897 3 1 0 1.348078 0.957382 0.870608 4 8 0 2.273098 -1.092647 -0.909846 5 1 0 2.539855 -1.931992 -0.530664 6 1 0 0.529368 -0.885344 -1.063631 7 6 0 -2.479714 -0.354174 -0.057840 8 1 0 -2.826917 -1.324923 -0.416052 9 1 0 -2.961233 -0.141852 0.899764 10 1 0 -2.768034 0.412117 -0.777949 11 6 0 -0.509058 -1.361937 1.167846 12 1 0 0.580740 -1.405536 1.204535 13 1 0 -0.881498 -1.073283 2.154048 14 1 0 -0.893212 -2.355895 0.932051 15 1 0 2.461129 -0.421930 -0.219474 16 8 0 2.316737 0.818886 1.003575 17 1 0 2.731370 1.645648 0.750288 18 7 0 -0.420952 0.953919 0.493005 19 8 0 -0.743639 1.914209 -0.510647 20 1 0 -0.336250 1.525646 -1.293847 21 1 0 -0.937690 1.289265 1.302053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404677 0.000000 3 H 2.779453 3.149571 0.000000 4 O 3.466959 2.739158 2.868501 0.000000 5 H 3.886571 3.279775 3.425256 0.958874 0.000000 6 H 1.961047 0.979725 2.794138 1.762730 2.328430 7 C 1.522490 2.356890 4.151407 4.884718 5.282910 8 H 2.151983 2.601235 4.928995 5.129126 5.402214 9 H 2.163135 3.313651 4.447395 5.619334 5.959253 10 H 2.153819 2.613045 4.467374 5.262577 5.807726 11 C 1.524269 2.431221 2.986058 3.482773 3.536349 12 H 2.161833 2.672597 2.506730 2.726275 2.669494 13 H 2.171888 3.371574 3.277473 4.397647 4.432913 14 H 2.149450 2.727840 4.000620 3.874778 3.755686 15 H 3.441669 3.043438 2.080785 0.980729 1.543802 16 O 3.608121 3.796444 0.987503 2.705003 3.157689 17 H 4.263464 4.355738 1.549737 3.234860 3.804869 18 N 1.489944 2.320228 1.808885 3.662557 4.259432 19 O 2.380102 2.686626 2.683033 4.277995 5.057173 20 H 2.439505 2.203617 2.800849 3.716397 4.561764 21 H 2.054438 3.191405 2.349686 4.568934 5.082191 6 7 8 9 10 6 H 0.000000 7 C 3.216882 0.000000 8 H 3.446337 1.091430 0.000000 9 H 4.073327 1.092679 1.774562 0.000000 10 H 3.554979 1.090360 1.775315 1.777337 0.000000 11 C 2.506982 2.530095 2.807592 2.752025 3.469345 12 H 2.327620 3.473519 3.774246 3.772978 4.295159 13 H 3.518427 2.822031 3.233171 2.601171 3.789728 14 H 2.858147 2.739299 2.572839 3.029808 3.755122 15 H 2.158485 4.943950 5.368191 5.543749 5.324629 16 O 3.220625 5.050605 5.750516 5.365703 5.403164 17 H 3.813796 5.639837 6.409306 5.968520 5.839568 18 N 2.590195 2.500607 3.436302 2.796282 2.723539 19 O 3.124713 2.892153 3.852398 3.336820 2.534937 20 H 2.571996 3.107390 3.885832 3.805656 2.723907 21 H 3.532371 2.632116 3.654455 2.510908 2.906193 11 12 13 14 15 11 C 0.000000 12 H 1.091287 0.000000 13 H 1.092991 1.774855 0.000000 14 H 1.091387 1.774814 1.771583 0.000000 15 H 3.410320 2.555610 4.151027 4.039535 0.000000 16 O 3.573247 2.828803 3.890065 4.515321 1.748234 17 H 4.440754 3.760489 4.734549 5.402128 2.299641 18 N 2.413786 2.660205 2.660961 3.372041 3.272152 19 O 3.688563 3.964409 4.005585 4.509716 3.976540 20 H 3.798412 3.959118 4.351978 4.509012 3.573886 21 H 2.688979 3.094688 2.512108 3.664160 4.098195 16 17 18 19 20 16 O 0.000000 17 H 0.958963 0.000000 18 N 2.788164 3.237564 0.000000 19 O 3.585875 3.706451 1.426044 0.000000 20 H 3.579944 3.688250 1.878001 0.964547 0.000000 21 H 3.301763 3.727393 1.016874 1.927198 2.675127 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0516540 1.2360535 1.0539176 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.8573324909 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.8436608088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784826696 A.U. after 8 cycles Convg = 0.6087D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004967 -0.000008085 -0.000072744 2 8 0.000035601 -0.000132523 -0.000044760 3 1 0.000015221 0.000005389 -0.000013304 4 8 0.000125900 -0.000271891 0.000169426 5 1 -0.000004411 -0.000011365 0.000019869 6 1 0.000003146 -0.000003556 0.000000882 7 6 0.000009216 0.000032395 -0.000111502 8 1 -0.000000890 0.000000491 -0.000000448 9 1 -0.000000140 0.000011768 -0.000011830 10 1 0.000004884 -0.000003240 -0.000015260 11 6 -0.000072586 -0.000000814 -0.000025070 12 1 -0.000005463 0.000002202 0.000006345 13 1 -0.000013537 -0.000003501 -0.000004583 14 1 -0.000000675 -0.000000505 -0.000006727 15 1 0.000009809 -0.000010093 0.000002558 16 8 0.000262140 0.000146333 -0.000196727 17 1 0.000012455 0.000002435 -0.000025637 18 7 0.000028524 -0.000030228 -0.000054224 19 8 -0.000434501 0.000144243 0.000270147 20 1 -0.000004282 0.000149196 0.000104626 21 1 0.000024622 -0.000018651 0.000008963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434501 RMS 0.000098996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 4.80688 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965405 -0.375869 0.098267 2 8 0 -0.421647 -0.673268 -1.162167 3 1 0 1.349622 0.957905 0.869212 4 8 0 2.273839 -1.094252 -0.908855 5 1 0 2.539526 -1.933405 -0.528502 6 1 0 0.529562 -0.885802 -1.063501 7 6 0 -2.479619 -0.353933 -0.058730 8 1 0 -2.827025 -1.324909 -0.416144 9 1 0 -2.961264 -0.140647 0.898602 10 1 0 -2.767542 0.411814 -0.779544 11 6 0 -0.509598 -1.361911 1.167667 12 1 0 0.580193 -1.405321 1.205188 13 1 0 -0.882883 -1.073579 2.153649 14 1 0 -0.893283 -2.355935 0.931391 15 1 0 2.462150 -0.422930 -0.219199 16 8 0 2.318222 0.819748 1.002380 17 1 0 2.732715 1.646142 0.747658 18 7 0 -0.420720 0.953645 0.492505 19 8 0 -0.746589 1.915517 -0.508395 20 1 0 -0.331120 1.535690 -1.291423 21 1 0 -0.935337 1.287590 1.303472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404569 0.000000 3 H 2.780766 3.150337 0.000000 4 O 3.467430 2.739897 2.868283 0.000000 5 H 3.886296 3.279941 3.424784 0.958871 0.000000 6 H 1.960781 0.979644 2.794125 1.763482 2.328873 7 C 1.522489 2.356862 4.152720 4.885299 5.282729 8 H 2.151958 2.601352 4.930290 5.129794 5.402107 9 H 2.163173 3.313626 4.448755 5.619837 5.958967 10 H 2.153762 2.612858 4.468518 5.263124 5.807584 11 C 1.524354 2.431068 2.987862 3.482974 3.535640 12 H 2.161925 2.672818 2.507934 2.726606 2.668996 13 H 2.172143 3.371591 3.280363 4.398210 4.432394 14 H 2.149409 2.727049 4.002002 3.874147 3.754197 15 H 3.442547 3.044362 2.080639 0.980694 1.543758 16 O 3.609589 3.797531 0.987424 2.705215 3.157914 17 H 4.264544 4.356270 1.549642 3.234867 3.805136 18 N 1.489870 2.320515 1.809983 3.663105 4.259174 19 O 2.380414 2.689762 2.684944 4.282764 5.060944 20 H 2.446960 2.214588 2.797691 3.721393 4.566977 21 H 2.054391 3.191899 2.349109 4.567972 5.079921 6 7 8 9 10 6 H 0.000000 7 C 3.216771 0.000000 8 H 3.446529 1.091435 0.000000 9 H 4.073202 1.092684 1.774557 0.000000 10 H 3.554621 1.090340 1.775332 1.777334 0.000000 11 C 2.506919 2.530030 2.807187 2.752190 3.469300 12 H 2.327964 3.473522 3.774165 3.772972 4.295168 13 H 3.518568 2.821715 3.232134 2.600994 3.789716 14 H 2.857512 2.739491 2.572591 3.030696 3.755074 15 H 2.159165 4.944854 5.369145 5.544599 5.325454 16 O 3.221191 5.052005 5.751985 5.367132 5.404318 17 H 3.813781 5.640832 6.410327 5.969656 5.840268 18 N 2.589934 2.500537 3.436241 2.795846 2.723832 19 O 3.127954 2.890674 3.851894 3.333503 2.533554 20 H 2.579989 3.115486 3.895983 3.811034 2.731532 21 H 3.531589 2.633438 3.655231 2.511606 2.909109 11 12 13 14 15 11 C 0.000000 12 H 1.091300 0.000000 13 H 1.092995 1.774887 0.000000 14 H 1.091387 1.774758 1.771570 0.000000 15 H 3.411211 2.556507 4.152468 4.039714 0.000000 16 O 3.575405 2.830690 3.893223 4.517053 1.748490 17 H 4.442677 3.762194 4.737746 5.403539 2.299799 18 N 2.413615 2.659786 2.661321 3.371832 3.272983 19 O 3.688751 3.965436 4.004966 4.509967 3.980952 20 H 3.804612 3.963976 4.356748 4.516821 3.576062 21 H 2.686922 3.091644 2.510114 3.662716 4.097233 16 17 18 19 20 16 O 0.000000 17 H 0.958965 0.000000 18 N 2.789212 3.238643 0.000000 19 O 3.588345 3.708880 1.425900 0.000000 20 H 3.576747 3.682002 1.878618 0.964374 0.000000 21 H 3.300784 3.727210 1.016866 1.926857 2.675838 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510182 1.2357183 1.0529151 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.7810428590 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.7673750554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784838001 A.U. after 8 cycles Convg = 0.6847D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009711 -0.000007065 -0.000083572 2 8 0.000031306 -0.000143126 -0.000046037 3 1 0.000013336 0.000004818 -0.000013901 4 8 0.000123364 -0.000269034 0.000164589 5 1 -0.000003913 -0.000011614 0.000019860 6 1 0.000004000 -0.000004535 0.000000766 7 6 0.000012705 0.000028490 -0.000114047 8 1 -0.000000996 0.000000077 -0.000000608 9 1 0.000000217 0.000011723 -0.000011737 10 1 0.000005241 -0.000003502 -0.000015592 11 6 -0.000065890 0.000005307 -0.000021571 12 1 -0.000005216 0.000002999 0.000006725 13 1 -0.000013264 -0.000002509 -0.000004443 14 1 0.000000107 -0.000000394 -0.000005943 15 1 0.000009292 -0.000009711 0.000002300 16 8 0.000238215 0.000144019 -0.000203005 17 1 0.000011497 0.000003361 -0.000025545 18 7 0.000031329 -0.000032310 -0.000069811 19 8 -0.000429421 0.000169197 0.000270444 20 1 0.000002034 0.000134034 0.000141141 21 1 0.000026348 -0.000020225 0.000009986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429421 RMS 0.000099036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 4.85311 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965331 -0.375940 0.097599 2 8 0 -0.421415 -0.674134 -1.162459 3 1 0 1.351073 0.958414 0.867805 4 8 0 2.274591 -1.095916 -0.907850 5 1 0 2.539242 -1.934845 -0.526292 6 1 0 0.529763 -0.886280 -1.063403 7 6 0 -2.479508 -0.353714 -0.059670 8 1 0 -2.827096 -1.324923 -0.416291 9 1 0 -2.961295 -0.139474 0.897385 10 1 0 -2.767036 0.411487 -0.781190 11 6 0 -0.510111 -1.361860 1.167482 12 1 0 0.579674 -1.405037 1.205849 13 1 0 -0.884255 -1.073830 2.153231 14 1 0 -0.893287 -2.355973 0.930757 15 1 0 2.463153 -0.423937 -0.218949 16 8 0 2.319638 0.820637 1.001083 17 1 0 2.733927 1.646712 0.744989 18 7 0 -0.420523 0.953371 0.492092 19 8 0 -0.749499 1.916825 -0.506070 20 1 0 -0.326094 1.545321 -1.288616 21 1 0 -0.933041 1.285829 1.304987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404461 0.000000 3 H 2.781987 3.151016 0.000000 4 O 3.467909 2.740653 2.868119 0.000000 5 H 3.886060 3.280182 3.424354 0.958868 0.000000 6 H 1.960531 0.979571 2.794103 1.764247 2.329374 7 C 1.522484 2.356811 4.153943 4.885871 5.282572 8 H 2.151934 2.601460 4.931494 5.130428 5.402008 9 H 2.163203 3.313579 4.450029 5.620335 5.958702 10 H 2.153706 2.612637 4.469579 5.263678 5.807481 11 C 1.524439 2.430938 2.989563 3.483145 3.534931 12 H 2.162013 2.673066 2.509030 2.726907 2.668505 13 H 2.172383 3.371614 3.283144 4.398752 4.431876 14 H 2.149389 2.726315 4.003284 3.873458 3.752679 15 H 3.443401 3.045249 2.080540 0.980661 1.543727 16 O 3.610970 3.798503 0.987352 2.705408 3.158130 17 H 4.265530 4.356703 1.549555 3.234946 3.805471 18 N 1.489802 2.320843 1.811005 3.663749 4.259003 19 O 2.380708 2.692871 2.686724 4.287558 5.064739 20 H 2.453867 2.225081 2.794191 3.726216 4.571963 21 H 2.054338 3.192414 2.348512 4.567085 5.077704 6 7 8 9 10 6 H 0.000000 7 C 3.216647 0.000000 8 H 3.446689 1.091440 0.000000 9 H 4.073070 1.092690 1.774554 0.000000 10 H 3.554255 1.090319 1.775353 1.777332 0.000000 11 C 2.506863 2.529978 2.806799 2.752361 3.469264 12 H 2.328326 3.473531 3.774101 3.772965 4.295178 13 H 3.518715 2.821406 3.231118 2.600822 3.789705 14 H 2.856876 2.739723 2.572395 3.031607 3.755067 15 H 2.159828 4.945725 5.370051 5.545427 5.326248 16 O 3.221695 5.053326 5.753368 5.368503 5.405382 17 H 3.813747 5.641727 6.411252 5.970698 5.840855 18 N 2.589773 2.500467 3.436186 2.795371 2.724153 19 O 3.131218 2.889213 3.851415 3.330179 2.532230 20 H 2.587644 3.123113 3.905671 3.815943 2.738842 21 H 3.530881 2.634758 3.655990 2.512259 2.912069 11 12 13 14 15 11 C 0.000000 12 H 1.091315 0.000000 13 H 1.092999 1.774914 0.000000 14 H 1.091386 1.774703 1.771557 0.000000 15 H 3.412065 2.557361 4.153882 4.039836 0.000000 16 O 3.577494 2.832495 3.896329 4.518704 1.748725 17 H 4.444523 3.763823 4.740858 5.404875 2.300017 18 N 2.413394 2.659310 2.661574 3.371600 3.273857 19 O 3.688883 3.966375 4.004255 4.510204 3.985315 20 H 3.810247 3.968297 4.360942 4.524093 3.577997 21 H 2.684778 3.088510 2.507965 3.661195 4.096317 16 17 18 19 20 16 O 0.000000 17 H 0.958967 0.000000 18 N 2.790192 3.239634 0.000000 19 O 3.590646 3.711113 1.425761 0.000000 20 H 3.573204 3.675535 1.878894 0.964191 0.000000 21 H 3.299800 3.726994 1.016859 1.926596 2.676284 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0504121 1.2354183 1.0519280 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.7084287270 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.6947644019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00693 SCF Done: E(RwB97XD) = -477.784848968 A.U. after 8 cycles Convg = 0.6650D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010713 -0.000004867 -0.000080760 2 8 0.000035826 -0.000127369 -0.000045471 3 1 0.000013382 0.000005263 -0.000014255 4 8 0.000117989 -0.000264055 0.000158924 5 1 -0.000003850 -0.000011018 0.000020666 6 1 0.000003711 -0.000005328 0.000000789 7 6 0.000013917 0.000024514 -0.000112186 8 1 -0.000000660 0.000000230 -0.000001092 9 1 0.000000264 0.000011697 -0.000012979 10 1 0.000005512 -0.000003919 -0.000016074 11 6 -0.000058912 0.000006886 -0.000020068 12 1 -0.000005480 0.000003368 0.000006648 13 1 -0.000013386 -0.000002340 -0.000004883 14 1 0.000000433 -0.000000080 -0.000005934 15 1 0.000009540 -0.000010715 0.000001781 16 8 0.000213753 0.000140817 -0.000208303 17 1 0.000010544 0.000003708 -0.000026123 18 7 0.000022549 -0.000033551 -0.000062819 19 8 -0.000408727 0.000176576 0.000286062 20 1 0.000006361 0.000111294 0.000127130 21 1 0.000026522 -0.000021113 0.000008946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408727 RMS 0.000095932 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= -0.0000303553 Current lowest Hessian eigenvalue = 0.0000960898 Pt106 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.89935 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965249 -0.375999 0.096935 2 8 0 -0.421130 -0.674891 -1.162763 3 1 0 1.352466 0.958957 0.866320 4 8 0 2.275359 -1.097683 -0.906800 5 1 0 2.538914 -1.936361 -0.523935 6 1 0 0.530000 -0.886757 -1.063305 7 6 0 -2.479381 -0.353510 -0.060682 8 1 0 -2.827130 -1.324974 -0.416459 9 1 0 -2.961355 -0.138239 0.896052 10 1 0 -2.766489 0.411091 -0.782977 11 6 0 -0.510621 -1.361809 1.167283 12 1 0 0.579157 -1.404679 1.206567 13 1 0 -0.885710 -1.074116 2.152775 14 1 0 -0.893216 -2.356027 0.930068 15 1 0 2.464161 -0.424990 -0.218705 16 8 0 2.321009 0.821577 0.999647 17 1 0 2.735075 1.647309 0.742076 18 7 0 -0.420362 0.953086 0.491780 19 8 0 -0.752366 1.918139 -0.503647 20 1 0 -0.321776 1.554294 -1.285671 21 1 0 -0.930812 1.283978 1.306602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404365 0.000000 3 H 2.783139 3.151552 0.000000 4 O 3.468408 2.741409 2.868005 0.000000 5 H 3.885791 3.280437 3.423936 0.958867 0.000000 6 H 1.960307 0.979504 2.794023 1.765010 2.329876 7 C 1.522480 2.356748 4.155111 4.886436 5.282358 8 H 2.151913 2.601618 4.932635 5.131032 5.401831 9 H 2.163228 3.313526 4.451266 5.620852 5.958403 10 H 2.153653 2.612336 4.470584 5.264215 5.807317 11 C 1.524517 2.430839 2.991258 3.483283 3.534118 12 H 2.162095 2.673367 2.510090 2.727209 2.667953 13 H 2.172595 3.371647 3.285998 4.399308 4.431286 14 H 2.149375 2.725623 4.004531 3.872645 3.750968 15 H 3.444253 3.046079 2.080494 0.980630 1.543695 16 O 3.612280 3.799311 0.987282 2.705584 3.158324 17 H 4.266424 4.356909 1.549475 3.234983 3.805779 18 N 1.489721 2.321168 1.811969 3.664504 4.258861 19 O 2.380984 2.695914 2.688337 4.292416 5.068540 20 H 2.460018 2.234780 2.790802 3.731171 4.576949 21 H 2.054265 3.192915 2.347945 4.566289 5.075475 6 7 8 9 10 6 H 0.000000 7 C 3.216517 0.000000 8 H 3.446850 1.091444 0.000000 9 H 4.072950 1.092694 1.774555 0.000000 10 H 3.553848 1.090301 1.775370 1.777322 0.000000 11 C 2.506809 2.529937 2.806388 2.752597 3.469241 12 H 2.328730 3.473547 3.774038 3.772998 4.295189 13 H 3.518879 2.821073 3.230017 2.600677 3.789697 14 H 2.856193 2.739996 2.572203 3.032646 3.755079 15 H 2.160452 4.946583 5.370925 5.546271 5.327018 16 O 3.222094 5.054589 5.754684 5.369856 5.406374 17 H 3.813561 5.642539 6.412082 5.971700 5.841337 18 N 2.589691 2.500393 3.436130 2.794829 2.724531 19 O 3.134505 2.887765 3.850978 3.326782 2.530989 20 H 2.594937 3.129788 3.914398 3.819942 2.745220 21 H 3.530230 2.636076 3.656719 2.512838 2.915129 11 12 13 14 15 11 C 0.000000 12 H 1.091328 0.000000 13 H 1.093002 1.774941 0.000000 14 H 1.091384 1.774654 1.771544 0.000000 15 H 3.412905 2.558209 4.155348 4.039872 0.000000 16 O 3.579582 2.834270 3.899539 4.520316 1.748944 17 H 4.446362 3.765417 4.744081 5.406157 2.300200 18 N 2.413129 2.658762 2.661766 3.371338 3.274806 19 O 3.688971 3.967229 4.003492 4.510418 3.989672 20 H 3.815272 3.972210 4.364570 4.530635 3.580143 21 H 2.682566 3.085270 2.505724 3.659622 4.095482 16 17 18 19 20 16 O 0.000000 17 H 0.958972 0.000000 18 N 2.791118 3.240583 0.000000 19 O 3.592767 3.713141 1.425632 0.000000 20 H 3.569855 3.669434 1.878963 0.964029 0.000000 21 H 3.298845 3.726852 1.016850 1.926397 2.676541 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0498498 1.2351523 1.0509489 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.6396361072 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.6259749430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784859288 A.U. after 8 cycles Convg = 0.5816D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009179 -0.000005480 -0.000069840 2 8 0.000045212 -0.000096183 -0.000044163 3 1 0.000012581 0.000004998 -0.000013558 4 8 0.000111285 -0.000261280 0.000154266 5 1 -0.000004371 -0.000009112 0.000019905 6 1 0.000002937 -0.000005218 0.000001054 7 6 0.000013956 0.000021335 -0.000110746 8 1 -0.000000253 0.000000100 -0.000001485 9 1 -0.000000085 0.000010870 -0.000013597 10 1 0.000005705 -0.000004302 -0.000015567 11 6 -0.000054191 0.000004156 -0.000021024 12 1 -0.000005372 0.000003556 0.000006482 13 1 -0.000012988 -0.000002993 -0.000005270 14 1 0.000000949 -0.000000620 -0.000005919 15 1 0.000008961 -0.000010898 0.000001312 16 8 0.000192946 0.000140095 -0.000213756 17 1 0.000008457 0.000002247 -0.000025896 18 7 0.000013277 -0.000029932 -0.000038376 19 8 -0.000374190 0.000157504 0.000291576 20 1 0.000002074 0.000101687 0.000096986 21 1 0.000023931 -0.000020533 0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374190 RMS 0.000090633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 4.94558 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965159 -0.376050 0.096297 2 8 0 -0.420771 -0.675479 -1.163068 3 1 0 1.353797 0.959520 0.864793 4 8 0 2.276131 -1.099560 -0.905705 5 1 0 2.538544 -1.937955 -0.521444 6 1 0 0.530284 -0.887195 -1.063191 7 6 0 -2.479239 -0.353324 -0.061757 8 1 0 -2.827119 -1.325053 -0.416694 9 1 0 -2.961456 -0.137006 0.894622 10 1 0 -2.765900 0.410660 -0.784853 11 6 0 -0.511130 -1.361795 1.167058 12 1 0 0.578639 -1.404291 1.207326 13 1 0 -0.887242 -1.074498 2.152278 14 1 0 -0.893075 -2.356131 0.929292 15 1 0 2.465163 -0.426093 -0.218472 16 8 0 2.322342 0.822572 0.998072 17 1 0 2.736140 1.647945 0.738911 18 7 0 -0.420241 0.952797 0.491581 19 8 0 -0.755186 1.919428 -0.501148 20 1 0 -0.318305 1.562723 -1.282791 21 1 0 -0.928720 1.282093 1.308267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404285 0.000000 3 H 2.784222 3.151910 0.000000 4 O 3.468924 2.742146 2.867956 0.000000 5 H 3.885497 3.280713 3.423543 0.958866 0.000000 6 H 1.960110 0.979441 2.793860 1.765753 2.330386 7 C 1.522477 2.356684 4.156227 4.886989 5.282094 8 H 2.151897 2.601832 4.933715 5.131582 5.401570 9 H 2.163254 3.313476 4.452491 5.621389 5.958076 10 H 2.153603 2.611967 4.471520 5.264736 5.807108 11 C 1.524587 2.430778 2.992963 3.483380 3.533202 12 H 2.162169 2.673716 2.511136 2.727497 2.667335 13 H 2.172777 3.371696 3.288937 4.399866 4.430617 14 H 2.149372 2.725002 4.005763 3.871699 3.749069 15 H 3.445097 3.046814 2.080510 0.980602 1.543666 16 O 3.613524 3.799915 0.987216 2.705751 3.158509 17 H 4.267214 4.356823 1.549401 3.234988 3.806076 18 N 1.489637 2.321454 1.812883 3.665378 4.258765 19 O 2.381229 2.698799 2.689801 4.297306 5.072325 20 H 2.465592 2.243742 2.787813 3.736448 4.582138 21 H 2.054176 3.193368 2.347468 4.565634 5.073310 6 7 8 9 10 6 H 0.000000 7 C 3.216382 0.000000 8 H 3.447003 1.091448 0.000000 9 H 4.072845 1.092697 1.774556 0.000000 10 H 3.553411 1.090282 1.775384 1.777307 0.000000 11 C 2.506750 2.529911 2.805962 2.752894 3.469228 12 H 2.329157 3.473574 3.773977 3.773071 4.295203 13 H 3.519049 2.820726 3.228857 2.600568 3.789696 14 H 2.855470 2.740316 2.572028 3.033796 3.755117 15 H 2.161000 4.947420 5.371747 5.547139 5.327754 16 O 3.222356 5.055803 5.755936 5.371221 5.407282 17 H 3.813175 5.643254 6.412798 5.972679 5.841676 18 N 2.589668 2.500321 3.436077 2.794260 2.724943 19 O 3.137747 2.886316 3.850545 3.323361 2.529791 20 H 2.602004 3.135570 3.922183 3.823148 2.750621 21 H 3.529634 2.637359 3.657406 2.513357 2.918181 11 12 13 14 15 11 C 0.000000 12 H 1.091340 0.000000 13 H 1.093005 1.774966 0.000000 14 H 1.091383 1.774610 1.771528 0.000000 15 H 3.413730 2.559052 4.156863 4.039823 0.000000 16 O 3.581701 2.836055 3.902883 4.521923 1.749154 17 H 4.448214 3.767010 4.747441 5.407408 2.300357 18 N 2.412854 2.658178 2.661941 3.371078 3.275831 19 O 3.689025 3.968007 4.002712 4.510608 3.993999 20 H 3.819915 3.975973 4.367875 4.536639 3.582717 21 H 2.680386 3.082041 2.503517 3.658083 4.094786 16 17 18 19 20 16 O 0.000000 17 H 0.958975 0.000000 18 N 2.791998 3.241472 0.000000 19 O 3.594709 3.714944 1.425509 0.000000 20 H 3.566956 3.663901 1.879042 0.963883 0.000000 21 H 3.297997 3.726823 1.016840 1.926212 2.676741 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0493333 1.2349189 1.0499815 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.5744708791 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.5608127255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784868774 A.U. after 8 cycles Convg = 0.5037D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008812 -0.000004944 -0.000059300 2 8 0.000053496 -0.000057737 -0.000039353 3 1 0.000011259 0.000004874 -0.000012677 4 8 0.000103106 -0.000257012 0.000150061 5 1 -0.000004865 -0.000007977 0.000019088 6 1 0.000003150 -0.000004651 0.000001113 7 6 0.000013970 0.000016123 -0.000108202 8 1 0.000000531 0.000000030 -0.000002045 9 1 -0.000000288 0.000009739 -0.000013453 10 1 0.000005460 -0.000004420 -0.000014868 11 6 -0.000049662 -0.000001493 -0.000023483 12 1 -0.000005306 0.000003574 0.000006088 13 1 -0.000012314 -0.000004092 -0.000005489 14 1 0.000001567 -0.000000507 -0.000006648 15 1 0.000008030 -0.000010941 0.000000828 16 8 0.000173598 0.000138085 -0.000218482 17 1 0.000006267 0.000001276 -0.000025804 18 7 0.000006655 -0.000025894 -0.000013183 19 8 -0.000345429 0.000147573 0.000293087 20 1 0.000001870 0.000076422 0.000064285 21 1 0.000020090 -0.000018029 0.000008439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345429 RMS 0.000085812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 4.99180 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965058 -0.376077 0.095716 2 8 0 -0.420302 -0.675788 -1.163359 3 1 0 1.355071 0.960118 0.863242 4 8 0 2.276907 -1.101601 -0.904530 5 1 0 2.538114 -1.939677 -0.518758 6 1 0 0.530641 -0.887548 -1.063040 7 6 0 -2.479077 -0.353180 -0.062902 8 1 0 -2.827008 -1.325180 -0.417054 9 1 0 -2.961618 -0.135864 0.893090 10 1 0 -2.765288 0.410190 -0.786796 11 6 0 -0.511634 -1.361855 1.166777 12 1 0 0.578124 -1.403896 1.208103 13 1 0 -0.888856 -1.075075 2.151726 14 1 0 -0.892845 -2.356308 0.928333 15 1 0 2.466164 -0.427272 -0.218240 16 8 0 2.323654 0.823647 0.996288 17 1 0 2.737095 1.648657 0.735397 18 7 0 -0.420192 0.952532 0.491574 19 8 0 -0.757964 1.920662 -0.498602 20 1 0 -0.316172 1.570085 -1.280090 21 1 0 -0.926885 1.280225 1.310004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404228 0.000000 3 H 2.785231 3.152023 0.000000 4 O 3.469468 2.742854 2.868010 0.000000 5 H 3.885181 3.281029 3.423204 0.958865 0.000000 6 H 1.959957 0.979387 2.793585 1.766462 2.330916 7 C 1.522478 2.356615 4.157305 4.887520 5.281760 8 H 2.151880 2.602098 4.934727 5.132014 5.401156 9 H 2.163276 3.313425 4.453748 5.621942 5.957693 10 H 2.153572 2.611533 4.472405 5.265273 5.806875 11 C 1.524638 2.430754 2.994709 3.483390 3.532120 12 H 2.162227 2.674104 2.512198 2.727722 2.666585 13 H 2.172920 3.371760 3.292023 4.400393 4.429802 14 H 2.149367 2.724449 4.007000 3.870530 3.746883 15 H 3.445936 3.047409 2.080620 0.980578 1.543650 16 O 3.614691 3.800220 0.987156 2.705896 3.158690 17 H 4.267866 4.356315 1.549329 3.234974 3.806395 18 N 1.489558 2.321687 1.813768 3.666457 4.258781 19 O 2.381410 2.701383 2.691130 4.302243 5.076097 20 H 2.470110 2.251314 2.785496 3.742060 4.587484 21 H 2.054091 3.193765 2.347209 4.565253 5.071327 6 7 8 9 10 6 H 0.000000 7 C 3.216244 0.000000 8 H 3.447118 1.091450 0.000000 9 H 4.072756 1.092699 1.774561 0.000000 10 H 3.552968 1.090263 1.775395 1.777284 0.000000 11 C 2.506669 2.529894 2.805498 2.753248 3.469228 12 H 2.329585 3.473605 3.773891 3.773183 4.295222 13 H 3.519213 2.820374 3.227633 2.600505 3.789713 14 H 2.854669 2.740657 2.571824 3.035035 3.755160 15 H 2.161433 4.948235 5.372470 5.548044 5.328479 16 O 3.222408 5.056978 5.757109 5.372654 5.408111 17 H 3.812500 5.643854 6.413353 5.973669 5.841840 18 N 2.589749 2.500267 3.436035 2.793683 2.725406 19 O 3.140881 2.884861 3.850076 3.319970 2.528623 20 H 2.608479 3.139850 3.928319 3.825096 2.754426 21 H 3.529158 2.638595 3.658050 2.513815 2.921174 11 12 13 14 15 11 C 0.000000 12 H 1.091352 0.000000 13 H 1.093007 1.774987 0.000000 14 H 1.091382 1.774573 1.771515 0.000000 15 H 3.414528 2.559872 4.158431 4.039647 0.000000 16 O 3.583901 2.837902 3.906456 4.523560 1.749339 17 H 4.450114 3.768646 4.751024 5.408645 2.300502 18 N 2.412602 2.657593 2.662131 3.370843 3.277003 19 O 3.689049 3.968710 4.001976 4.510744 3.998300 20 H 3.823825 3.979377 4.370607 4.541613 3.585856 21 H 2.678345 3.078951 2.501476 3.656666 4.094369 16 17 18 19 20 16 O 0.000000 17 H 0.958979 0.000000 18 N 2.792855 3.242299 0.000000 19 O 3.596457 3.716474 1.425417 0.000000 20 H 3.564793 3.659345 1.879092 0.963747 0.000000 21 H 3.297405 3.727018 1.016832 1.926071 2.676859 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0488938 1.2347219 1.0490261 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.5141334288 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.5004781345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784877309 A.U. after 8 cycles Convg = 0.4284D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008864 -0.000000548 -0.000049218 2 8 0.000061361 -0.000017622 -0.000031662 3 1 0.000009772 0.000004877 -0.000012051 4 8 0.000093308 -0.000251567 0.000145978 5 1 -0.000005695 -0.000005674 0.000018141 6 1 0.000003058 -0.000003226 0.000001538 7 6 0.000014001 0.000009741 -0.000101912 8 1 0.000000886 -0.000000672 -0.000002890 9 1 -0.000000997 0.000008020 -0.000013042 10 1 0.000005577 -0.000004317 -0.000013805 11 6 -0.000043183 -0.000008729 -0.000025782 12 1 -0.000005228 0.000003079 0.000005802 13 1 -0.000011834 -0.000005633 -0.000006083 14 1 0.000002212 -0.000000847 -0.000007398 15 1 0.000007285 -0.000011633 0.000000176 16 8 0.000153110 0.000136344 -0.000222047 17 1 0.000004069 -0.000000286 -0.000025957 18 7 -0.000002919 -0.000020030 0.000009762 19 8 -0.000324590 0.000145777 0.000308747 20 1 0.000014716 0.000038491 0.000013696 21 1 0.000016226 -0.000015544 0.000008007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324590 RMS 0.000082882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 5.03801 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964947 -0.376073 0.095217 2 8 0 -0.419710 -0.675769 -1.163613 3 1 0 1.356247 0.960761 0.861684 4 8 0 2.277670 -1.103807 -0.903271 5 1 0 2.537600 -1.941527 -0.515868 6 1 0 0.531080 -0.887785 -1.062828 7 6 0 -2.478899 -0.353105 -0.064091 8 1 0 -2.826780 -1.325369 -0.417571 9 1 0 -2.961856 -0.134903 0.891489 10 1 0 -2.764665 0.409691 -0.788740 11 6 0 -0.512118 -1.362009 1.166433 12 1 0 0.577628 -1.403503 1.208901 13 1 0 -0.890551 -1.075910 2.151116 14 1 0 -0.892494 -2.356578 0.927146 15 1 0 2.467148 -0.428531 -0.218003 16 8 0 2.324912 0.824818 0.994274 17 1 0 2.737900 1.649447 0.731451 18 7 0 -0.420252 0.952310 0.491791 19 8 0 -0.760642 1.921799 -0.496065 20 1 0 -0.315299 1.576157 -1.277635 21 1 0 -0.925424 1.278434 1.311776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404192 0.000000 3 H 2.786133 3.151838 0.000000 4 O 3.470035 2.743511 2.868192 0.000000 5 H 3.884831 3.281372 3.422940 0.958864 0.000000 6 H 1.959851 0.979341 2.793164 1.767117 2.331450 7 C 1.522483 2.356548 4.158323 4.888019 5.281330 8 H 2.151868 2.602411 4.935646 5.132290 5.400545 9 H 2.163298 3.313380 4.455040 5.622506 5.957228 10 H 2.153552 2.611047 4.473197 5.265827 5.806608 11 C 1.524673 2.430757 2.996485 3.483283 3.530830 12 H 2.162278 2.674528 2.513275 2.727862 2.665668 13 H 2.173023 3.371829 3.295264 4.400874 4.428806 14 H 2.149362 2.723953 4.008224 3.869083 3.744343 15 H 3.446757 3.047827 2.080855 0.980557 1.543646 16 O 3.615746 3.800156 0.987103 2.706012 3.158865 17 H 4.268325 4.355272 1.549262 3.234894 3.806707 18 N 1.489485 2.321853 1.814619 3.667779 4.258939 19 O 2.381506 2.703556 2.692266 4.307140 5.079772 20 H 2.473452 2.257226 2.783786 3.747778 4.592757 21 H 2.054013 3.194089 2.347237 4.565229 5.069612 6 7 8 9 10 6 H 0.000000 7 C 3.216105 0.000000 8 H 3.447181 1.091451 0.000000 9 H 4.072688 1.092701 1.774568 0.000000 10 H 3.552534 1.090245 1.775403 1.777255 0.000000 11 C 2.506543 2.529883 2.805009 2.753652 3.469235 12 H 2.329997 3.473644 3.773793 3.773333 4.295249 13 H 3.519356 2.820007 3.226355 2.600473 3.789731 14 H 2.853754 2.741010 2.571599 3.036342 3.755201 15 H 2.161713 4.949016 5.373064 5.548989 5.329185 16 O 3.222190 5.058087 5.758172 5.374155 5.408813 17 H 3.811435 5.644297 6.413692 5.974674 5.841762 18 N 2.589946 2.500228 3.436006 2.793124 2.725888 19 O 3.143808 2.883435 3.849569 3.316726 2.527496 20 H 2.614098 3.142595 3.932695 3.825845 2.756638 21 H 3.528831 2.639737 3.658631 2.514203 2.923985 11 12 13 14 15 11 C 0.000000 12 H 1.091362 0.000000 13 H 1.093008 1.775004 0.000000 14 H 1.091381 1.774541 1.771502 0.000000 15 H 3.415270 2.560647 4.160045 4.039298 0.000000 16 O 3.586166 2.839803 3.910275 4.525206 1.749494 17 H 4.452044 3.770310 4.754858 5.409833 2.300600 18 N 2.412396 2.657042 2.662371 3.370652 3.278354 19 O 3.689046 3.969322 4.001338 4.510812 4.002499 20 H 3.826882 3.982280 4.372723 4.545395 3.589373 21 H 2.676543 3.076123 2.499728 3.655453 4.094325 16 17 18 19 20 16 O 0.000000 17 H 0.958983 0.000000 18 N 2.793684 3.243048 0.000000 19 O 3.597933 3.717629 1.425354 0.000000 20 H 3.563257 3.655656 1.879113 0.963665 0.000000 21 H 3.297159 3.727515 1.016824 1.925970 2.676928 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0485513 1.2345761 1.0481002 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.4604085879 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.4467558965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784884989 A.U. after 8 cycles Convg = 0.3586D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 7.84D-02 5.55D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 6.73D-03 1.45D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.21D-04 3.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.76D-06 2.02D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 59 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 8.61D-09 1.35D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 5.03D-11 7.99D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021386 0.000002450 -0.000043309 2 8 0.000077554 0.000011647 -0.000024658 3 1 0.000003658 0.000005466 -0.000014121 4 8 0.000054065 -0.000234483 0.000151437 5 1 -0.000009948 -0.000003359 0.000016746 6 1 0.000006656 -0.000000201 0.000003957 7 6 0.000037252 0.000007478 -0.000093055 8 1 -0.000003781 -0.000007363 -0.000005568 9 1 -0.000001632 0.000006905 -0.000011422 10 1 0.000003126 0.000000409 -0.000016027 11 6 -0.000027661 -0.000025065 -0.000023136 12 1 0.000000433 0.000002602 0.000002693 13 1 -0.000015416 -0.000008886 0.000002578 14 1 0.000005972 0.000002271 -0.000013338 15 1 0.000001407 -0.000010874 -0.000000164 16 8 0.000103789 0.000125114 -0.000235218 17 1 -0.000001393 -0.000002850 -0.000028009 18 7 -0.000004622 -0.000013238 0.000034542 19 8 -0.000284201 0.000138431 0.000298025 20 1 0.000021622 0.000014118 -0.000015056 21 1 0.000011735 -0.000010572 0.000013105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298025 RMS 0.000077448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.964888 -0.376072 0.095227 2 8 0 -0.419645 -0.675763 -1.163601 3 1 0 1.356121 0.960772 0.861574 4 8 0 2.277556 -1.103786 -0.903219 5 1 0 2.537391 -1.941513 -0.515789 6 1 0 0.531158 -0.887758 -1.062810 7 6 0 -2.478828 -0.353089 -0.064111 8 1 0 -2.826775 -1.325363 -0.417535 9 1 0 -2.961799 -0.134805 0.891445 10 1 0 -2.764573 0.409681 -0.788805 11 6 0 -0.512066 -1.362041 1.166437 12 1 0 0.577683 -1.403448 1.208973 13 1 0 -0.890635 -1.076096 2.151122 14 1 0 -0.892324 -2.356605 0.926966 15 1 0 2.466996 -0.428511 -0.217937 16 8 0 2.324791 0.824803 0.994200 17 1 0 2.737811 1.649369 0.731254 18 7 0 -0.420220 0.952325 0.491819 19 8 0 -0.760612 1.921807 -0.496053 20 1 0 -0.315540 1.575875 -1.277707 21 1 0 -0.925376 1.278440 1.311817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404191 0.000000 3 H 2.785951 3.151654 0.000000 4 O 3.469856 2.743337 2.868089 0.000000 5 H 3.884572 3.281135 3.422833 0.958854 0.000000 6 H 1.959853 0.979350 2.793005 1.766931 2.331223 7 C 1.522475 2.356529 4.158119 4.887825 5.281056 8 H 2.151906 2.602473 4.935499 5.132171 5.400330 9 H 2.163291 3.313366 4.454841 5.622329 5.956978 10 H 2.153553 2.611005 4.472983 5.265619 5.806331 11 C 1.524687 2.430760 2.996418 3.483125 3.530561 12 H 2.162280 2.674565 2.513203 2.727768 2.665478 13 H 2.173074 3.371867 3.295402 4.400818 4.428625 14 H 2.149318 2.723807 4.008088 3.868756 3.743900 15 H 3.446541 3.047640 2.080744 0.980559 1.543647 16 O 3.615556 3.799966 0.987117 2.705899 3.158761 17 H 4.268128 4.355025 1.549263 3.234687 3.806536 18 N 1.489492 2.321872 1.814436 3.667659 4.258760 19 O 2.381510 2.703563 2.692081 4.307026 5.079612 20 H 2.473196 2.256930 2.783761 3.747663 4.592576 21 H 2.054036 3.194115 2.347097 4.565103 5.069418 6 7 8 9 10 6 H 0.000000 7 C 3.216097 0.000000 8 H 3.447258 1.091463 0.000000 9 H 4.072689 1.092701 1.774567 0.000000 10 H 3.552502 1.090253 1.775412 1.777247 0.000000 11 C 2.506551 2.529897 2.805029 2.753710 3.469259 12 H 2.330042 3.473651 3.773852 3.773355 4.295257 13 H 3.519420 2.819991 3.226262 2.600487 3.789769 14 H 2.853598 2.741041 2.571623 3.036508 3.755201 15 H 2.161524 4.948790 5.372912 5.548766 5.328956 16 O 3.221999 5.057886 5.758024 5.373960 5.408611 17 H 3.811167 5.644091 6.413529 5.974486 5.841544 18 N 2.589961 2.500206 3.436028 2.793058 2.725886 19 O 3.143810 2.883400 3.849585 3.316629 2.527467 20 H 2.613918 3.142218 3.932350 3.825485 2.756229 21 H 3.528846 2.639749 3.658656 2.514158 2.924039 11 12 13 14 15 11 C 0.000000 12 H 1.091365 0.000000 13 H 1.093016 1.775039 0.000000 14 H 1.091376 1.774530 1.771515 0.000000 15 H 3.415081 2.560483 4.159987 4.038982 0.000000 16 O 3.586044 2.839651 3.910352 4.525010 1.749370 17 H 4.451929 3.770154 4.754977 5.409622 2.300411 18 N 2.412433 2.657026 2.662530 3.370646 3.278182 19 O 3.689079 3.969317 4.001483 4.510781 4.002349 20 H 3.826723 3.982184 4.372705 4.545071 3.589315 21 H 2.676583 3.076083 2.499895 3.655510 4.094144 16 17 18 19 20 16 O 0.000000 17 H 0.958976 0.000000 18 N 2.793517 3.242894 0.000000 19 O 3.597775 3.717455 1.425361 0.000000 20 H 3.563288 3.655718 1.879094 0.963712 0.000000 21 H 3.297007 3.727410 1.016824 1.925997 2.676939 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0485922 1.2346734 1.0481663 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.4680538928 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.4544005121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784885016 A.U. after 5 cycles Convg = 0.8796D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004903 0.000001614 -0.000030662 2 8 0.000070038 0.000020211 -0.000021403 3 1 0.000010962 0.000003904 -0.000007919 4 8 0.000082836 -0.000242613 0.000133756 5 1 -0.000002778 -0.000012235 0.000020535 6 1 0.000000068 -0.000002552 -0.000000190 7 6 0.000000774 0.000000760 -0.000096019 8 1 0.000007796 0.000005007 -0.000001761 9 1 -0.000000692 0.000005653 -0.000011785 10 1 0.000007015 -0.000007963 -0.000009552 11 6 -0.000037152 -0.000010527 -0.000034480 12 1 -0.000008457 0.000003825 0.000008707 13 1 -0.000007951 -0.000006346 -0.000013773 14 1 0.000002087 -0.000005272 -0.000005246 15 1 0.000009957 -0.000009595 0.000001958 16 8 0.000129349 0.000132390 -0.000222460 17 1 0.000006051 0.000004512 -0.000027045 18 7 -0.000012855 -0.000018958 0.000025655 19 8 -0.000268442 0.000113648 0.000269436 20 1 -0.000001590 0.000038081 0.000014770 21 1 0.000008080 -0.000013546 0.000007481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269436 RMS 0.000074480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000002 Magnitude of corrector gradient = 0.0005790308 Magnitude of analytic gradient = 0.0005911661 Magnitude of difference = 0.0000602676 Angle between gradients (degrees)= 5.7836 Pt110 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04611 NET REACTION COORDINATE UP TO THIS POINT = 5.08412 # OF POINTS ALONG THE PATH = 110 # 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 -0.964870 -0.376044 0.094764 2 8 0 -0.419086 -0.675592 -1.163844 3 1 0 1.357438 0.961447 0.860127 4 8 0 2.278484 -1.106103 -0.901990 5 1 0 2.537046 -1.943443 -0.512871 6 1 0 0.531531 -0.887952 -1.062571 7 6 0 -2.478752 -0.353081 -0.065288 8 1 0 -2.826519 -1.325611 -0.418149 9 1 0 -2.962164 -0.134050 0.889871 10 1 0 -2.764098 0.409151 -0.790669 11 6 0 -0.512617 -1.362195 1.166062 12 1 0 0.577111 -1.403096 1.209692 13 1 0 -0.892303 -1.076848 2.150476 14 1 0 -0.892117 -2.356874 0.925858 15 1 0 2.468192 -0.429854 -0.217782 16 8 0 2.326198 0.826061 0.992180 17 1 0 2.738689 1.650250 0.727210 18 7 0 -0.420384 0.952110 0.492112 19 8 0 -0.763212 1.922908 -0.493559 20 1 0 -0.315338 1.581279 -1.275487 21 1 0 -0.924182 1.276706 1.313542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404173 0.000000 3 H 2.787072 3.151570 0.000000 4 O 3.470713 2.744229 2.868474 0.000000 5 H 3.884505 3.281758 3.422716 0.958857 0.000000 6 H 1.959768 0.979299 2.792698 1.767829 2.332021 7 C 1.522492 2.356493 4.159414 4.888599 5.280891 8 H 2.151859 2.602752 4.936610 5.132576 5.399863 9 H 2.163317 3.313345 4.456451 5.623170 5.956752 10 H 2.153542 2.610557 4.474059 5.266499 5.806376 11 C 1.524699 2.430768 2.998335 3.483197 3.529463 12 H 2.162315 2.674947 2.514393 2.728016 2.664684 13 H 2.173095 3.371892 3.298633 4.401396 4.427735 14 H 2.149348 2.723475 4.009498 3.867578 3.741661 15 H 3.447679 3.048244 2.081196 0.980532 1.543623 16 O 3.616841 3.799998 0.987048 2.706181 3.159080 17 H 4.268747 4.353983 1.549185 3.234743 3.806979 18 N 1.489410 2.321983 1.815536 3.669284 4.259179 19 O 2.381590 2.705532 2.693330 4.312034 5.083379 20 H 2.476004 2.262012 2.782664 3.753590 4.597972 21 H 2.053937 3.194375 2.347501 4.565461 5.068062 6 7 8 9 10 6 H 0.000000 7 C 3.215970 0.000000 8 H 3.447220 1.091452 0.000000 9 H 4.072628 1.092698 1.774580 0.000000 10 H 3.552123 1.090228 1.775406 1.777220 0.000000 11 C 2.506383 2.529866 2.804497 2.754070 3.469240 12 H 2.330371 3.473673 3.773668 3.773491 4.295272 13 H 3.519468 2.819622 3.225044 2.600445 3.789741 14 H 2.852780 2.741343 2.571336 3.037653 3.755219 15 H 2.161985 4.949888 5.373685 5.550059 5.330007 16 O 3.221905 5.059264 5.759271 5.375783 5.409572 17 H 3.810161 5.644739 6.413980 5.975777 5.841656 18 N 2.590175 2.500220 3.435997 2.792597 2.726413 19 O 3.146596 2.882121 3.849129 3.313660 2.526515 20 H 2.619088 3.144311 3.935870 3.825809 2.757781 21 H 3.528563 2.640846 3.659193 2.514577 2.926712 11 12 13 14 15 11 C 0.000000 12 H 1.091368 0.000000 13 H 1.093003 1.775019 0.000000 14 H 1.091377 1.774510 1.771484 0.000000 15 H 3.416065 2.561458 4.161751 4.038934 0.000000 16 O 3.588533 2.841788 3.914264 4.526922 1.749712 17 H 4.454033 3.772020 4.758871 5.411031 2.300654 18 N 2.412203 2.656485 2.662621 3.370466 3.279884 19 O 3.689044 3.969866 4.000765 4.510864 4.006683 20 H 3.829377 3.984856 4.374443 4.548367 3.593248 21 H 2.674872 3.073436 2.498138 3.654344 4.094569 16 17 18 19 20 16 O 0.000000 17 H 0.958981 0.000000 18 N 2.794578 3.243827 0.000000 19 O 3.599298 3.718593 1.425317 0.000000 20 H 3.562356 3.652757 1.879174 0.963698 0.000000 21 H 3.297169 3.728263 1.016820 1.925903 2.677037 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0482276 1.2344111 1.0471601 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.4059129275 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.3922629194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784891968 A.U. after 8 cycles Convg = 0.3355D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010103 0.000005070 -0.000026857 2 8 0.000075717 0.000041386 -0.000017730 3 1 0.000005278 0.000004277 -0.000009430 4 8 0.000065042 -0.000232340 0.000136604 5 1 -0.000006056 -0.000007544 0.000017227 6 1 0.000003998 -0.000000398 0.000001827 7 6 0.000016434 -0.000001515 -0.000088680 8 1 0.000002429 -0.000001755 -0.000004288 9 1 -0.000001845 0.000003829 -0.000010071 10 1 0.000004051 -0.000003386 -0.000010938 11 6 -0.000029643 -0.000022487 -0.000031450 12 1 -0.000002894 0.000003040 0.000005144 13 1 -0.000010777 -0.000008259 -0.000004622 14 1 0.000003917 -0.000002353 -0.000009507 15 1 0.000004562 -0.000009478 0.000000765 16 8 0.000106067 0.000127164 -0.000227783 17 1 0.000000828 0.000000861 -0.000026979 18 7 -0.000018205 -0.000008337 0.000046037 19 8 -0.000217187 0.000084818 0.000217575 20 1 -0.000018685 0.000038061 0.000036103 21 1 0.000006868 -0.000010653 0.000007053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232340 RMS 0.000067244 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= -0.0001304472 Current lowest Hessian eigenvalue = 0.0000947863 Pt111 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964831 -0.376033 0.094799 2 8 0 -0.419007 -0.675468 -1.163823 3 1 0 1.357299 0.961461 0.860107 4 8 0 2.278394 -1.106143 -0.901933 5 1 0 2.536919 -1.943472 -0.512779 6 1 0 0.531598 -0.887907 -1.062544 7 6 0 -2.478707 -0.353106 -0.065298 8 1 0 -2.826440 -1.325632 -0.418202 9 1 0 -2.962154 -0.134117 0.889853 10 1 0 -2.764053 0.409143 -0.790661 11 6 0 -0.512566 -1.362246 1.166031 12 1 0 0.577160 -1.403049 1.209746 13 1 0 -0.892357 -1.077030 2.150442 14 1 0 -0.891957 -2.356935 0.925697 15 1 0 2.468090 -0.429864 -0.217747 16 8 0 2.326083 0.826081 0.992055 17 1 0 2.738548 1.650246 0.726989 18 7 0 -0.420407 0.952135 0.492205 19 8 0 -0.763124 1.922874 -0.493566 20 1 0 -0.315735 1.580832 -1.275560 21 1 0 -0.924337 1.276751 1.313541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404178 0.000000 3 H 2.786911 3.151363 0.000000 4 O 3.470597 2.744091 2.868482 0.000000 5 H 3.884362 3.281644 3.422712 0.958852 0.000000 6 H 1.959785 0.979305 2.792585 1.767687 2.331903 7 C 1.522491 2.356489 4.159255 4.888460 5.280720 8 H 2.151859 2.602768 4.936450 5.132398 5.399657 9 H 2.163315 3.313343 4.456327 5.623048 5.956588 10 H 2.153542 2.610531 4.473883 5.266379 5.806231 11 C 1.524696 2.430769 2.998266 3.483034 3.529248 12 H 2.162314 2.674986 2.514313 2.727919 2.664546 13 H 2.173089 3.371893 3.298691 4.401307 4.427573 14 H 2.149342 2.723436 4.009390 3.867278 3.741304 15 H 3.447539 3.048066 2.081204 0.980535 1.543630 16 O 3.616664 3.799734 0.987057 2.706096 3.159019 17 H 4.268546 4.353649 1.549191 3.234627 3.806901 18 N 1.489416 2.321965 1.815400 3.669286 4.259144 19 O 2.381561 2.705372 2.693128 4.311906 5.083235 20 H 2.475587 2.261424 2.782758 3.753524 4.597846 21 H 2.053939 3.194346 2.347525 4.565523 5.068094 6 7 8 9 10 6 H 0.000000 7 C 3.215968 0.000000 8 H 3.447202 1.091451 0.000000 9 H 4.072635 1.092698 1.774579 0.000000 10 H 3.552123 1.090228 1.775405 1.777217 0.000000 11 C 2.506357 2.529871 2.804487 2.754098 3.469244 12 H 2.330397 3.473679 3.773686 3.773495 4.295273 13 H 3.519474 2.819587 3.224966 2.600428 3.789728 14 H 2.852657 2.741382 2.571357 3.037749 3.755238 15 H 2.161825 4.949741 5.373512 5.549936 5.329867 16 O 3.221694 5.059099 5.759096 5.375674 5.409380 17 H 3.809892 5.644545 6.413766 5.975657 5.841421 18 N 2.590234 2.500212 3.435994 2.792587 2.726400 19 O 3.146511 2.882138 3.849122 3.313728 2.526531 20 H 2.618783 3.143771 3.935255 3.825388 2.757216 21 H 3.528636 2.640775 3.659142 2.514509 2.926595 11 12 13 14 15 11 C 0.000000 12 H 1.091366 0.000000 13 H 1.093002 1.775015 0.000000 14 H 1.091377 1.774510 1.771484 0.000000 15 H 3.415917 2.561336 4.161700 4.038686 0.000000 16 O 3.588450 2.841679 3.914339 4.526784 1.749624 17 H 4.453943 3.771905 4.758963 5.410873 2.300550 18 N 2.412238 2.656482 2.662705 3.370492 3.279842 19 O 3.689045 3.969811 4.000863 4.510839 4.006518 20 H 3.829076 3.984665 4.374267 4.547919 3.593264 21 H 2.674998 3.073531 2.498341 3.654469 4.094623 16 17 18 19 20 16 O 0.000000 17 H 0.958977 0.000000 18 N 2.794449 3.243682 0.000000 19 O 3.599059 3.718303 1.425319 0.000000 20 H 3.562434 3.652898 1.879152 0.963672 0.000000 21 H 3.297225 3.728306 1.016816 1.925903 2.676996 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0482882 1.2345008 1.0472194 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 457.4141707838 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 457.4005202471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00694 SCF Done: E(RwB97XD) = -477.784892032 A.U. after 6 cycles Convg = 0.3628D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009173 0.000003230 -0.000028456 2 8 0.000072666 0.000040782 -0.000018785 3 1 0.000005987 0.000004222 -0.000009372 4 8 0.000066885 -0.000230966 0.000132383 5 1 -0.000004325 -0.000011948 0.000019049 6 1 0.000003338 -0.000000529 0.000001867 7 6 0.000014721 -0.000002957 -0.000087374 8 1 0.000002462 -0.000001726 -0.000004483 9 1 -0.000001869 0.000003754 -0.000009834 10 1 0.000003657 -0.000003173 -0.000011228 11 6 -0.000030614 -0.000020389 -0.000031116 12 1 -0.000002709 0.000002703 0.000005037 13 1 -0.000010969 -0.000007570 -0.000004319 14 1 0.000003753 -0.000002301 -0.000009389 15 1 0.000005458 -0.000008263 0.000001564 16 8 0.000107452 0.000125115 -0.000224039 17 1 0.000002997 0.000005007 -0.000027897 18 7 -0.000017094 -0.000013715 0.000041758 19 8 -0.000236187 0.000101664 0.000242909 20 1 -0.000000334 0.000026963 0.000010751 21 1 0.000005552 -0.000009903 0.000010974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242909 RMS 0.000069212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000244 Magnitude of corrector gradient = 0.0005477753 Magnitude of analytic gradient = 0.0005493540 Magnitude of difference = 0.0000063254 Angle between gradients (degrees)= 0.6398 Pt111 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04614 NET REACTION COORDINATE UP TO THIS POINT = 5.13025 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001480 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905506 -0.415429 0.099963 2 8 0 -0.341280 -0.639291 -1.133757 3 1 0 0.670689 0.937399 0.760930 4 8 0 2.100611 -0.957328 -0.856344 5 1 0 2.352029 -1.821348 -0.527839 6 1 0 0.692066 -0.854756 -1.035632 7 6 0 -2.418474 -0.366448 -0.030391 8 1 0 -2.762461 -1.334822 -0.394891 9 1 0 -2.894446 -0.166405 0.932115 10 1 0 -2.715309 0.401277 -0.746108 11 6 0 -0.437199 -1.374033 1.186669 12 1 0 0.650765 -1.410688 1.223688 13 1 0 -0.823370 -1.081258 2.165760 14 1 0 -0.815290 -2.369708 0.950678 15 1 0 2.218498 -0.074991 0.086376 16 8 0 2.116680 0.700595 0.892045 17 1 0 2.642744 1.463231 0.647031 18 7 0 -0.407639 0.985294 0.514929 19 8 0 -0.564319 1.880781 -0.549711 20 1 0 -0.374957 1.297871 -1.310151 21 1 0 -0.952311 1.365412 1.286850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374965 0.000000 3 H 2.179774 2.664558 0.000000 4 O 3.200769 2.478091 2.872323 0.000000 5 H 3.603093 3.003050 3.478292 0.957944 0.000000 6 H 2.008686 1.060121 2.537698 1.423610 1.986865 7 C 1.519362 2.367825 3.445161 4.631789 5.012174 8 H 2.130363 2.625225 4.276147 4.899481 5.139299 9 H 2.170339 3.318148 3.736024 5.364209 5.691731 10 H 2.158293 2.620891 3.744806 5.005102 5.537655 11 C 1.522880 2.435862 2.598344 3.284513 3.304455 12 H 2.162239 2.671470 2.393335 2.575678 2.476043 13 H 2.172002 3.363712 2.877627 4.206916 4.229229 14 H 2.133322 2.750254 3.630578 3.709801 3.538166 15 H 3.142529 2.891301 1.968672 1.296587 1.856032 16 O 3.317607 3.455537 1.471107 2.409529 2.903732 17 H 4.052003 4.061552 2.044131 2.900543 3.500471 18 N 1.543404 2.315566 1.107069 3.456225 4.071901 19 O 2.410615 2.596463 2.032977 3.905220 4.712890 20 H 2.281512 1.945468 2.347912 3.379394 4.216396 21 H 2.140627 3.201801 1.758953 4.394170 4.936314 6 7 8 9 10 6 H 0.000000 7 C 3.305210 0.000000 8 H 3.546093 1.090384 0.000000 9 H 4.148364 1.092238 1.773009 0.000000 10 H 3.643027 1.090762 1.771896 1.780669 0.000000 11 C 2.546274 2.534149 2.812421 2.749768 3.475217 12 H 2.327078 3.476115 3.778315 3.768524 4.300438 13 H 3.549192 2.806847 3.222003 2.578409 3.775754 14 H 2.917641 2.746952 2.583219 3.029485 3.763975 15 H 2.048641 4.647590 5.160306 5.183226 5.026163 16 O 2.857373 4.749430 5.441061 5.085733 5.110896 17 H 3.465482 5.424256 6.175026 5.779053 5.637137 18 N 2.645633 2.483553 3.428688 2.772123 2.693814 19 O 3.049227 2.959328 3.898192 3.437480 2.618065 20 H 2.418202 2.929796 3.670007 3.676912 2.568905 21 H 3.609299 2.623755 3.660076 2.498837 2.858432 11 12 13 14 15 11 C 0.000000 12 H 1.089211 0.000000 13 H 1.092458 1.780197 0.000000 14 H 1.090877 1.773012 1.771043 0.000000 15 H 3.154503 2.352733 3.819604 3.900848 0.000000 16 O 3.303511 2.591604 3.666230 4.245780 1.122944 17 H 4.222242 3.543998 4.560144 5.171230 1.691285 18 N 2.453270 2.713538 2.677446 3.407653 2.864343 19 O 3.691205 3.931303 4.026732 4.514511 3.460307 20 H 3.657466 3.848212 4.235951 4.330863 3.249777 21 H 2.789253 3.206333 2.602941 3.752719 3.683738 16 17 18 19 20 16 O 0.000000 17 H 0.958326 0.000000 18 N 2.568162 3.090422 0.000000 19 O 3.264852 3.448448 1.399965 0.000000 20 H 3.378559 3.600615 1.851941 0.976684 0.000000 21 H 3.164895 3.652856 1.018341 1.946561 2.661261 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1770455 1.3891707 1.1864042 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7993734592 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7849189172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.758085111 A.U. after 14 cycles Convg = 0.3003D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047299 -0.000291166 -0.000218969 2 8 0.000364151 0.000225565 0.000269209 3 1 -0.000115450 0.000082155 0.000029749 4 8 -0.000741534 -0.000653770 -0.000779026 5 1 -0.000064866 -0.000063112 -0.000059963 6 1 0.000277432 -0.000012002 -0.000047976 7 6 0.000030127 0.000123211 0.000059044 8 1 -0.000060672 -0.000010246 -0.000056365 9 1 0.000012373 -0.000063049 0.000015311 10 1 -0.000000282 -0.000075624 -0.000011800 11 6 0.000159344 0.000042896 -0.000132626 12 1 0.000030110 -0.000004857 0.000063596 13 1 -0.000029371 -0.000013899 -0.000032427 14 1 -0.000038764 0.000016059 0.000081467 15 1 0.000097763 0.000284110 0.000250151 16 8 0.000634523 0.000492063 0.000620242 17 1 0.000061915 -0.000007948 -0.000011236 18 7 -0.000556399 0.000107482 -0.000018710 19 8 0.000037140 0.000113180 0.000032924 20 1 -0.000015516 -0.000293113 -0.000065672 21 1 -0.000034723 0.000002065 0.000013079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779026 RMS 0.000245572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.905520 -0.415500 0.099949 2 8 0 -0.341245 -0.639135 -1.133739 3 1 0 0.671007 0.937621 0.760980 4 8 0 2.100534 -0.957435 -0.856460 5 1 0 2.352247 -1.821302 -0.527741 6 1 0 0.692307 -0.854674 -1.036036 7 6 0 -2.418465 -0.366431 -0.030354 8 1 0 -2.762746 -1.334654 -0.395237 9 1 0 -2.894393 -0.166853 0.932249 10 1 0 -2.715354 0.401092 -0.746167 11 6 0 -0.437075 -1.373988 1.186601 12 1 0 0.650882 -1.410511 1.224442 13 1 0 -0.823784 -1.081201 2.165479 14 1 0 -0.815374 -2.369699 0.951179 15 1 0 2.218615 -0.075653 0.085534 16 8 0 2.116696 0.700736 0.892211 17 1 0 2.642723 1.463352 0.647044 18 7 0 -0.407703 0.985272 0.514973 19 8 0 -0.564300 1.880730 -0.549782 20 1 0 -0.375527 1.296646 -1.309844 21 1 0 -0.952382 1.365291 1.286943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374920 0.000000 3 H 2.180215 2.664728 0.000000 4 O 3.200746 2.478000 2.872437 0.000000 5 H 3.603237 3.003273 3.478365 0.957957 0.000000 6 H 2.009076 1.060299 2.538118 1.423345 1.986990 7 C 1.519338 2.367841 3.445518 4.631748 5.012358 8 H 2.130573 2.625413 4.276766 4.899644 5.139798 9 H 2.170291 3.318120 3.736478 5.364121 5.691748 10 H 2.158294 2.620816 3.745236 5.005051 5.537808 11 C 1.522811 2.435810 2.598564 3.284368 3.304447 12 H 2.162618 2.672144 2.393517 2.576223 2.476598 13 H 2.171694 3.363496 2.877961 4.207026 4.229463 14 H 2.133451 2.750733 3.630960 3.710063 3.538610 15 H 3.142598 2.890851 1.969275 1.295698 1.855062 16 O 3.317748 3.455604 1.470834 2.409905 2.903864 17 H 4.052089 4.061491 2.043781 2.900810 3.500493 18 N 1.543447 2.315463 1.107432 3.456327 4.072031 19 O 2.410654 2.596243 2.033110 3.905198 4.712937 20 H 2.280318 1.944077 2.347859 3.378952 4.215926 21 H 2.140646 3.201704 1.759241 4.394260 4.936397 6 7 8 9 10 6 H 0.000000 7 C 3.305553 0.000000 8 H 3.546603 1.090470 0.000000 9 H 4.148694 1.092219 1.772938 0.000000 10 H 3.643230 1.090699 1.771500 1.780926 0.000000 11 C 2.546626 2.534177 2.812917 2.749596 3.475206 12 H 2.328182 3.476421 3.779149 3.768426 4.300784 13 H 3.549584 2.806347 3.221968 2.577655 3.775303 14 H 2.918463 2.747069 2.583875 3.029061 3.764066 15 H 2.048025 4.647633 5.160443 5.183444 5.026237 16 O 2.857677 4.749490 5.441441 5.085796 5.111044 17 H 3.465563 5.424260 6.175296 5.779149 5.637235 18 N 2.645951 2.483474 3.428814 2.772208 2.693880 19 O 3.049253 2.959301 3.898171 3.437782 2.618191 20 H 2.417317 2.928569 3.668658 3.676070 2.567983 21 H 3.609637 2.623648 3.660171 2.498936 2.858546 11 12 13 14 15 11 C 0.000000 12 H 1.089227 0.000000 13 H 1.092461 1.780066 0.000000 14 H 1.090859 1.773308 1.770543 0.000000 15 H 3.154475 2.353029 3.820143 3.900907 0.000000 16 O 3.303466 2.591592 3.666461 4.245949 1.124231 17 H 4.222177 3.543996 4.560380 5.171384 1.692247 18 N 2.453173 2.713618 2.677238 3.407683 2.864878 19 O 3.691125 3.931514 4.026538 4.514651 3.460589 20 H 3.656270 3.847703 4.234732 4.329870 3.249593 21 H 2.789133 3.206156 2.602631 3.752554 3.684416 16 17 18 19 20 16 O 0.000000 17 H 0.958330 0.000000 18 N 2.568241 3.090486 0.000000 19 O 3.264885 3.448419 1.400025 0.000000 20 H 3.378658 3.600977 1.851471 0.976976 0.000000 21 H 3.164914 3.652925 1.018345 1.946752 2.660972 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1770082 1.3891377 1.1864190 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7946297349 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7801755821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.758085919 A.U. after 7 cycles Convg = 0.6360D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035663 -0.000247029 -0.000201200 2 8 0.000421815 0.000214022 0.000167589 3 1 -0.000166790 0.000037699 0.000021789 4 8 -0.000689823 -0.000547722 -0.000693822 5 1 -0.000077950 -0.000051846 -0.000062096 6 1 0.000175722 -0.000005989 0.000018000 7 6 -0.000006717 -0.000022565 0.000018614 8 1 -0.000012460 0.000007841 -0.000018698 9 1 0.000002081 -0.000025958 0.000007669 10 1 -0.000003410 -0.000003183 0.000004848 11 6 0.000084449 0.000027290 -0.000013901 12 1 0.000007072 -0.000004140 0.000016988 13 1 -0.000013546 0.000011459 -0.000012472 14 1 -0.000002274 0.000000057 0.000026599 15 1 0.000037898 0.000333706 0.000325520 16 8 0.000618581 0.000337899 0.000426961 17 1 0.000057276 -0.000000385 -0.000003095 18 7 -0.000447938 0.000162825 0.000081232 19 8 0.000076977 -0.000141603 -0.000133588 20 1 -0.000056834 -0.000089164 0.000020097 21 1 -0.000039794 0.000006787 0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693822 RMS 0.000214152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000395 Magnitude of corrector gradient = 0.0016982354 Magnitude of analytic gradient = 0.0016997761 Magnitude of difference = 0.0000324089 Angle between gradients (degrees)= 1.0917 Pt112 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04550 NET REACTION COORDINATE UP TO THIS POINT = 0.04550 # OF POINTS ALONG THE PATH = 112 # 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 -0.905418 -0.416196 0.099368 2 8 0 -0.340321 -0.638701 -1.133369 3 1 0 0.665060 0.938935 0.761755 4 8 0 2.099011 -0.958595 -0.857954 5 1 0 2.349459 -1.823104 -0.529943 6 1 0 0.698337 -0.854869 -1.035411 7 6 0 -2.418472 -0.366531 -0.030297 8 1 0 -2.763102 -1.334467 -0.395844 9 1 0 -2.894329 -0.167742 0.932508 10 1 0 -2.715497 0.400943 -0.746014 11 6 0 -0.436840 -1.373906 1.186584 12 1 0 0.651119 -1.410638 1.224807 13 1 0 -0.824140 -1.080916 2.165181 14 1 0 -0.815398 -2.369697 0.951974 15 1 0 2.220031 -0.063774 0.097046 16 8 0 2.118064 0.701432 0.893096 17 1 0 2.644687 1.463305 0.646850 18 7 0 -0.408819 0.985683 0.515144 19 8 0 -0.564149 1.880435 -0.550052 20 1 0 -0.377220 1.293647 -1.309226 21 1 0 -0.953753 1.365602 1.287006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374221 0.000000 3 H 2.177507 2.662935 0.000000 4 O 3.199571 2.475586 2.877549 0.000000 5 H 3.601340 3.000309 3.483467 0.957962 0.000000 6 H 2.013004 1.065427 2.539418 1.415676 1.979692 7 C 1.519412 2.368450 3.440895 4.630681 5.010431 8 H 2.130597 2.626385 4.273252 4.898465 5.137609 9 H 2.170627 3.318525 3.731373 5.363268 5.690018 10 H 2.158419 2.621519 3.740450 5.004034 5.535960 11 C 1.522765 2.435575 2.596901 3.283772 3.303288 12 H 2.162947 2.672047 2.394808 2.576553 2.476618 13 H 2.171645 3.363044 2.875260 4.207032 4.229216 14 H 2.133356 2.751490 3.629736 3.709559 3.537112 15 H 3.145256 2.898252 1.966010 1.314296 1.872194 16 O 3.319721 3.456325 1.478134 2.412929 2.907209 17 H 4.054073 4.061759 2.051120 2.903067 3.503211 18 N 1.544262 2.315365 1.102823 3.457575 4.073032 19 O 2.410959 2.595458 2.029338 3.904781 4.712294 20 H 2.277431 1.940685 2.345449 3.377567 4.213810 21 H 2.141875 3.201835 1.754563 4.395692 4.937648 6 7 8 9 10 6 H 0.000000 7 C 3.311076 0.000000 8 H 3.552551 1.090548 0.000000 9 H 4.153565 1.092223 1.772847 0.000000 10 H 3.648983 1.090638 1.771026 1.781242 0.000000 11 C 2.548586 2.534259 2.813739 2.749298 3.475241 12 H 2.328024 3.476757 3.780108 3.768347 4.301171 13 H 3.551454 2.805773 3.222221 2.576635 3.774678 14 H 2.921608 2.747249 2.584930 3.028356 3.764304 15 H 2.055199 4.650117 5.166160 5.183193 5.028533 16 O 2.856019 4.751143 5.443532 5.087348 5.112758 17 H 3.462978 5.426086 6.177291 5.781230 5.639172 18 N 2.649085 2.482881 3.428651 2.771704 2.693178 19 O 3.051448 2.959310 3.898047 3.438423 2.618319 20 H 2.418247 2.925502 3.665199 3.673809 2.565476 21 H 3.612965 2.623161 3.660069 2.498530 2.857881 11 12 13 14 15 11 C 0.000000 12 H 1.089251 0.000000 13 H 1.092472 1.780284 0.000000 14 H 1.090847 1.773388 1.770001 0.000000 15 H 3.156343 2.355286 3.818211 3.906662 0.000000 16 O 3.304648 2.592836 3.667633 4.247411 1.108888 17 H 4.223374 3.545123 4.561924 5.172735 1.677673 18 N 2.453422 2.714672 2.676928 3.408035 2.861296 19 O 3.690914 3.931687 4.026125 4.514734 3.456926 20 H 3.653555 3.846032 4.231996 4.327252 3.250523 21 H 2.789657 3.207335 2.602583 3.752845 3.678590 16 17 18 19 20 16 O 0.000000 17 H 0.958342 0.000000 18 N 2.570756 3.093440 0.000000 19 O 3.266036 3.450102 1.399768 0.000000 20 H 3.380442 3.603740 1.850451 0.977552 0.000000 21 H 3.167389 3.656244 1.018363 1.947210 2.660449 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1760291 1.3889324 1.1862968 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7702288727 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7557765762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.758126420 A.U. after 10 cycles Convg = 0.2882D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147295 -0.000419812 -0.000416255 2 8 0.000776691 0.000259728 0.000265461 3 1 -0.000264319 0.000013381 0.000072014 4 8 -0.001394380 -0.001067960 -0.001379222 5 1 -0.000211354 -0.000102716 -0.000155182 6 1 0.000444734 -0.000049695 0.000130956 7 6 -0.000045644 -0.000191396 -0.000020189 8 1 0.000035216 0.000024360 0.000018714 9 1 -0.000010437 0.000010201 0.000000826 10 1 -0.000007337 0.000068671 0.000020840 11 6 0.000008741 0.000005695 0.000127150 12 1 -0.000007473 -0.000016018 -0.000068616 13 1 0.000017030 0.000034710 0.000017750 14 1 0.000027772 -0.000014615 -0.000028965 15 1 0.000120142 0.000282041 0.000325853 16 8 0.001223289 0.001055704 0.001149678 17 1 0.000114042 0.000006214 0.000024499 18 7 -0.000957970 0.000427744 0.000160232 19 8 0.000176465 -0.000444478 -0.000352824 20 1 -0.000103892 0.000089669 0.000120063 21 1 -0.000088613 0.000028574 -0.000012783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394380 RMS 0.000440259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.905392 -0.416213 0.099317 2 8 0 -0.340207 -0.638744 -1.133345 3 1 0 0.665149 0.938846 0.761949 4 8 0 2.098870 -0.958672 -0.858066 5 1 0 2.348952 -1.823359 -0.530277 6 1 0 0.698666 -0.854924 -1.035069 7 6 0 -2.418487 -0.366573 -0.030326 8 1 0 -2.762981 -1.334540 -0.395695 9 1 0 -2.894348 -0.167535 0.932445 10 1 0 -2.715472 0.401127 -0.745911 11 6 0 -0.436894 -1.373925 1.186628 12 1 0 0.651070 -1.410693 1.224427 13 1 0 -0.823918 -1.080850 2.165313 14 1 0 -0.815301 -2.369726 0.951740 15 1 0 2.220169 -0.064999 0.096097 16 8 0 2.118179 0.701624 0.893284 17 1 0 2.644853 1.463447 0.647029 18 7 0 -0.408925 0.985741 0.515164 19 8 0 -0.564143 1.880412 -0.550062 20 1 0 -0.377142 1.294204 -1.309340 21 1 0 -0.953999 1.365707 1.286896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374194 0.000000 3 H 2.177582 2.663018 0.000000 4 O 3.199442 2.475324 2.877599 0.000000 5 H 3.601000 2.999764 3.483507 0.957952 0.000000 6 H 2.013033 1.065669 2.539293 1.415155 1.978921 7 C 1.519450 2.368538 3.441021 4.630577 5.010055 8 H 2.130493 2.626422 4.273231 4.898230 5.137015 9 H 2.170689 3.318608 3.731376 5.363213 5.689772 10 H 2.158437 2.621702 3.740505 5.003951 5.535633 11 C 1.522809 2.435593 2.596875 3.283795 3.303133 12 H 2.162738 2.671633 2.394664 2.576281 2.476304 13 H 2.171801 3.363120 2.875051 4.206951 4.229022 14 H 2.133297 2.751289 3.629656 3.709295 3.536578 15 H 3.145234 2.897626 1.967016 1.312933 1.871032 16 O 3.319928 3.456511 1.478113 2.413334 2.907804 17 H 4.054300 4.061960 2.051254 2.903458 3.503813 18 N 1.544306 2.315438 1.103058 3.457678 4.073067 19 O 2.410940 2.595479 2.029551 3.904728 4.712159 20 H 2.277913 1.941295 2.345823 3.377829 4.213992 21 H 2.141949 3.201894 1.754827 4.395862 4.937787 6 7 8 9 10 6 H 0.000000 7 C 3.311289 0.000000 8 H 3.552722 1.090473 0.000000 9 H 4.153717 1.092240 1.772883 0.000000 10 H 3.649331 1.090700 1.771285 1.781081 0.000000 11 C 2.548489 2.534254 2.813535 2.749376 3.475261 12 H 2.327330 3.476603 3.779728 3.768380 4.300992 13 H 3.551303 2.806006 3.222280 2.576973 3.774846 14 H 2.921324 2.747232 2.584696 3.028607 3.764346 15 H 2.053897 4.650168 5.165790 5.183462 5.028599 16 O 2.855942 4.751361 5.443634 5.087475 5.112870 17 H 3.462939 5.426342 6.177433 5.781377 5.639317 18 N 2.649156 2.482871 3.428549 2.771551 2.692998 19 O 3.051554 2.959334 3.898030 3.438279 2.618178 20 H 2.418954 2.925943 3.665688 3.674044 2.565701 21 H 3.613035 2.623088 3.659899 2.498283 2.857535 11 12 13 14 15 11 C 0.000000 12 H 1.089241 0.000000 13 H 1.092477 1.780352 0.000000 14 H 1.090864 1.773231 1.770321 0.000000 15 H 3.156348 2.355014 3.818386 3.906146 0.000000 16 O 3.304898 2.593057 3.667588 4.247577 1.110684 17 H 4.223626 3.545312 4.561908 5.172885 1.679295 18 N 2.453502 2.714689 2.676940 3.408064 2.862134 19 O 3.690934 3.931529 4.026141 4.514661 3.457534 20 H 3.654085 3.846252 4.232458 4.327684 3.250956 21 H 2.789809 3.207576 2.602725 3.753002 3.679710 16 17 18 19 20 16 O 0.000000 17 H 0.958333 0.000000 18 N 2.570983 3.093728 0.000000 19 O 3.266135 3.450296 1.399726 0.000000 20 H 3.380729 3.603953 1.850668 0.977299 0.000000 21 H 3.167683 3.656599 1.018356 1.947131 2.660510 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1758361 1.3889139 1.1862657 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7604615602 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7460096327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.758127885 A.U. after 7 cycles Convg = 0.6459D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086633 -0.000386874 -0.000375346 2 8 0.000861525 0.000228685 0.000317177 3 1 -0.000254069 0.000049566 0.000055025 4 8 -0.001344081 -0.000951044 -0.001242487 5 1 -0.000186091 -0.000107569 -0.000136937 6 1 0.000314118 -0.000014978 0.000062164 7 6 -0.000016155 -0.000095983 -0.000011621 8 1 -0.000003225 0.000000184 -0.000011251 9 1 0.000001296 -0.000015204 0.000003821 10 1 -0.000002033 0.000012412 0.000017118 11 6 0.000043707 0.000012861 0.000051450 12 1 0.000003915 -0.000012802 -0.000028916 13 1 0.000011310 0.000014413 0.000003951 14 1 0.000008143 -0.000002829 0.000006473 15 1 0.000070210 0.000444164 0.000459671 16 8 0.001180677 0.000756692 0.000890216 17 1 0.000106938 0.000009182 0.000011004 18 7 -0.000862408 0.000346962 0.000129693 19 8 0.000123539 -0.000240357 -0.000202767 20 1 -0.000056512 -0.000073881 0.000013217 21 1 -0.000087436 0.000026400 -0.000011657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344081 RMS 0.000396393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000367 Magnitude of corrector gradient = 0.0030573792 Magnitude of analytic gradient = 0.0031462695 Magnitude of difference = 0.0001062318 Angle between gradients (degrees)= 1.0746 Pt113 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905385 -0.416206 0.099300 2 8 0 -0.340143 -0.638788 -1.133325 3 1 0 0.665281 0.938822 0.762027 4 8 0 2.098798 -0.958689 -0.858099 5 1 0 2.348686 -1.823482 -0.530439 6 1 0 0.698686 -0.854928 -1.034961 7 6 0 -2.418490 -0.366591 -0.030347 8 1 0 -2.762936 -1.334603 -0.395610 9 1 0 -2.894342 -0.167419 0.932405 10 1 0 -2.715459 0.401165 -0.745893 11 6 0 -0.436931 -1.373940 1.186645 12 1 0 0.651041 -1.410730 1.224202 13 1 0 -0.823756 -1.080866 2.165405 14 1 0 -0.815281 -2.369733 0.951617 15 1 0 2.220155 -0.065563 0.095669 16 8 0 2.118234 0.701692 0.893352 17 1 0 2.644906 1.463520 0.647117 18 7 0 -0.408965 0.985765 0.515166 19 8 0 -0.564146 1.880423 -0.550056 20 1 0 -0.376956 1.294493 -1.309438 21 1 0 -0.954124 1.365761 1.286818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374193 0.000000 3 H 2.177682 2.663098 0.000000 4 O 3.199378 2.475181 2.877556 0.000000 5 H 3.600831 2.999462 3.483482 0.957952 0.000000 6 H 2.012976 1.065625 2.539256 1.415048 1.978672 7 C 1.519459 2.368581 3.441163 4.630513 5.009850 8 H 2.130465 2.626463 4.273319 4.898129 5.136717 9 H 2.170692 3.318638 3.731449 5.363158 5.689622 10 H 2.158428 2.621780 3.740628 5.003885 5.535435 11 C 1.522834 2.435585 2.596928 3.283799 3.303048 12 H 2.162624 2.671379 2.394619 2.576106 2.476112 13 H 2.171918 3.363173 2.875037 4.206879 4.228882 14 H 2.133267 2.751165 3.629675 3.709175 3.536322 15 H 3.145149 2.897263 1.967347 1.312279 1.870511 16 O 3.320013 3.456577 1.478023 2.413467 2.908056 17 H 4.054386 4.062042 2.051202 2.903619 3.504107 18 N 1.544312 2.315476 1.103245 3.457692 4.073058 19 O 2.410936 2.595535 2.029695 3.904705 4.712100 20 H 2.278217 1.941635 2.346003 3.377854 4.213992 21 H 2.141957 3.201918 1.755037 4.395916 4.937839 6 7 8 9 10 6 H 0.000000 7 C 3.311270 0.000000 8 H 3.552701 1.090462 0.000000 9 H 4.153678 1.092243 1.772910 0.000000 10 H 3.649344 1.090709 1.771396 1.781003 0.000000 11 C 2.548437 2.534245 2.813428 2.749400 3.475254 12 H 2.327015 3.476512 3.779526 3.768382 4.300878 13 H 3.551228 2.806189 3.222360 2.577208 3.774999 14 H 2.921168 2.747200 2.584545 3.028704 3.764318 15 H 2.053360 4.650110 5.165560 5.183491 5.028552 16 O 2.855971 4.751454 5.443688 5.087514 5.112928 17 H 3.462999 5.426439 6.177502 5.781403 5.639378 18 N 2.649139 2.482869 3.428527 2.771465 2.692943 19 O 3.051560 2.959351 3.898067 3.438192 2.618149 20 H 2.419164 2.926283 3.666078 3.674272 2.565972 21 H 3.613018 2.623039 3.659826 2.498138 2.857387 11 12 13 14 15 11 C 0.000000 12 H 1.089241 0.000000 13 H 1.092473 1.780365 0.000000 14 H 1.090867 1.773158 1.770461 0.000000 15 H 3.156292 2.354820 3.818382 3.905857 0.000000 16 O 3.305017 2.593153 3.667552 4.247653 1.111470 17 H 4.223741 3.545397 4.561876 5.172953 1.680060 18 N 2.453543 2.714688 2.676995 3.408071 2.862436 19 O 3.690960 3.931457 4.026209 4.514633 3.457766 20 H 3.654389 3.846341 4.232788 4.327938 3.251009 21 H 2.789889 3.207705 2.602862 3.753072 3.680159 16 17 18 19 20 16 O 0.000000 17 H 0.958330 0.000000 18 N 2.571081 3.093831 0.000000 19 O 3.266189 3.450369 1.399711 0.000000 20 H 3.380780 3.603933 1.850816 0.977249 0.000000 21 H 3.167837 3.656747 1.018353 1.947066 2.660592 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1757522 1.3889157 1.1862523 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7565110217 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7420591849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.758127853 A.U. after 7 cycles Convg = 0.3077D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066144 -0.000376246 -0.000350354 2 8 0.000846726 0.000228992 0.000327883 3 1 -0.000268967 0.000061668 0.000047105 4 8 -0.001309569 -0.000907018 -0.001181889 5 1 -0.000173753 -0.000104023 -0.000128881 6 1 0.000287308 -0.000008252 0.000041588 7 6 -0.000004637 -0.000073073 -0.000008880 8 1 -0.000014674 0.000001528 -0.000019358 9 1 0.000004630 -0.000025615 0.000006401 10 1 -0.000003069 -0.000002998 0.000008406 11 6 0.000069922 0.000017526 0.000013795 12 1 0.000007127 -0.000013278 -0.000011037 13 1 0.000003870 0.000009598 -0.000002252 14 1 -0.000001682 0.000000019 0.000022087 15 1 0.000061498 0.000502204 0.000502166 16 8 0.001145527 0.000643455 0.000794263 17 1 0.000104353 0.000006902 0.000002406 18 7 -0.000799209 0.000312440 0.000117400 19 8 0.000112547 -0.000185268 -0.000187284 20 1 -0.000050200 -0.000111817 0.000013867 21 1 -0.000083893 0.000023254 -0.000007432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309569 RMS 0.000378906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000305 Magnitude of corrector gradient = 0.0030225604 Magnitude of analytic gradient = 0.0030074693 Magnitude of difference = 0.0000660712 Angle between gradients (degrees)= 1.2224 Pt113 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04573 NET REACTION COORDINATE UP TO THIS POINT = 0.09124 # OF POINTS ALONG THE PATH = 113 # 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 -0.905257 -0.416890 0.098666 2 8 0 -0.339061 -0.638481 -1.132898 3 1 0 0.659438 0.940055 0.763020 4 8 0 2.097079 -0.959906 -0.859681 5 1 0 2.345035 -1.825686 -0.533169 6 1 0 0.705169 -0.855169 -1.033947 7 6 0 -2.418504 -0.366716 -0.030352 8 1 0 -2.763181 -1.334515 -0.395977 9 1 0 -2.894291 -0.167930 0.932538 10 1 0 -2.715540 0.401170 -0.745734 11 6 0 -0.436799 -1.373906 1.186671 12 1 0 0.651183 -1.411053 1.223955 13 1 0 -0.823725 -1.080605 2.165339 14 1 0 -0.815336 -2.369738 0.952076 15 1 0 2.221683 -0.054850 0.106405 16 8 0 2.119736 0.702563 0.894410 17 1 0 2.647129 1.463570 0.647155 18 7 0 -0.410179 0.986246 0.515342 19 8 0 -0.563986 1.880162 -0.550312 20 1 0 -0.378180 1.292293 -1.308954 21 1 0 -0.955789 1.366210 1.286709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373474 0.000000 3 H 2.175071 2.661443 0.000000 4 O 3.198017 2.472395 2.882676 0.000000 5 H 3.598377 2.995580 3.488648 0.957950 0.000000 6 H 2.017021 1.071056 2.540475 1.406681 1.970239 7 C 1.519566 2.369293 3.436687 4.629271 5.007267 8 H 2.130396 2.627523 4.269808 4.896680 5.133609 9 H 2.171078 3.319133 3.726305 5.362187 5.687441 10 H 2.158554 2.622675 3.735935 5.002680 5.532946 11 C 1.522855 2.435324 2.595310 3.283213 3.301599 12 H 2.162670 2.670619 2.395879 2.575982 2.475588 13 H 2.172166 3.362848 2.872166 4.206711 4.228254 14 H 2.133075 2.751583 3.628420 3.708403 3.534104 15 H 3.147838 2.904119 1.965092 1.329652 1.886831 16 O 3.322193 3.457464 1.485307 2.416847 2.912178 17 H 4.056651 4.062577 2.058740 2.906259 3.507653 18 N 1.545158 2.315490 1.098889 3.458979 4.074009 19 O 2.411241 2.594910 2.026181 3.904223 4.711264 20 H 2.276073 1.939178 2.343886 3.376559 4.211833 21 H 2.143232 3.202130 1.750661 4.397477 4.939190 6 7 8 9 10 6 H 0.000000 7 C 3.317096 0.000000 8 H 3.558965 1.090466 0.000000 9 H 4.158783 1.092267 1.772868 0.000000 10 H 3.655503 1.090711 1.771215 1.781130 0.000000 11 C 2.550358 2.534311 2.813961 2.749223 3.475304 12 H 2.325950 3.476623 3.779937 3.768377 4.301006 13 H 3.552995 2.806069 3.222778 2.576823 3.774780 14 H 2.924063 2.747255 2.585156 3.028266 3.764474 15 H 2.059303 4.652666 5.170957 5.183480 5.030931 16 O 2.854136 4.753333 5.445885 5.089173 5.114763 17 H 3.460327 5.428591 6.179713 5.783647 5.641546 18 N 2.652379 2.482269 3.428272 2.770738 2.692084 19 O 3.053964 2.959401 3.898002 3.438582 2.618165 20 H 2.420923 2.924048 3.663587 3.672513 2.564092 21 H 3.616456 2.622445 3.659510 2.497361 2.856370 11 12 13 14 15 11 C 0.000000 12 H 1.089255 0.000000 13 H 1.092488 1.780662 0.000000 14 H 1.090874 1.773041 1.770295 0.000000 15 H 3.158229 2.356835 3.816529 3.911183 0.000000 16 O 3.306511 2.594729 3.668640 4.249354 1.097733 17 H 4.225277 3.546823 4.563391 5.174543 1.667037 18 N 2.453918 2.715818 2.676824 3.408449 2.859687 19 O 3.690832 3.931508 4.025962 4.514642 3.454779 20 H 3.652423 3.844905 4.230824 4.325949 3.252279 21 H 2.790626 3.209281 2.603140 3.753533 3.675439 16 17 18 19 20 16 O 0.000000 17 H 0.958337 0.000000 18 N 2.573838 3.097151 0.000000 19 O 3.267465 3.452352 1.399414 0.000000 20 H 3.382629 3.606687 1.850066 0.977574 0.000000 21 H 3.170675 3.660536 1.018366 1.947384 2.660181 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1745419 1.3887192 1.1860905 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7248629044 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7104131718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.758186100 A.U. after 10 cycles Convg = 0.2656D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116679 -0.000535993 -0.000539723 2 8 0.001157717 0.000282109 0.000480851 3 1 -0.000279870 0.000063760 0.000098718 4 8 -0.001981870 -0.001381366 -0.001792790 5 1 -0.000277020 -0.000150684 -0.000202117 6 1 0.000543884 -0.000046623 0.000090256 7 6 -0.000017210 -0.000134469 -0.000034738 8 1 -0.000006041 -0.000003817 -0.000013183 9 1 0.000002637 -0.000019021 0.000003336 10 1 -0.000002365 0.000009302 0.000017162 11 6 0.000044280 0.000008568 0.000060660 12 1 0.000010067 -0.000017417 -0.000048756 13 1 0.000023373 0.000015562 0.000008481 14 1 0.000005576 -0.000002150 0.000009696 15 1 0.000159656 0.000307396 0.000333214 16 8 0.001665138 0.001427138 0.001614965 17 1 0.000145466 0.000019411 0.000028114 18 7 -0.001291667 0.000501499 0.000153118 19 8 0.000168078 -0.000287975 -0.000269694 20 1 -0.000058229 -0.000093870 0.000021168 21 1 -0.000128279 0.000038641 -0.000018736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981870 RMS 0.000586773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.905251 -0.416904 0.098635 2 8 0 -0.338974 -0.638488 -1.132869 3 1 0 0.659671 0.940064 0.763178 4 8 0 2.096961 -0.959962 -0.859761 5 1 0 2.344722 -1.825842 -0.533368 6 1 0 0.705431 -0.855189 -1.033871 7 6 0 -2.418506 -0.366739 -0.030369 8 1 0 -2.763175 -1.334553 -0.395957 9 1 0 -2.894277 -0.167904 0.932522 10 1 0 -2.715532 0.401190 -0.745711 11 6 0 -0.436815 -1.373912 1.186682 12 1 0 0.651179 -1.411034 1.223840 13 1 0 -0.823624 -1.080613 2.165394 14 1 0 -0.815301 -2.369749 0.952025 15 1 0 2.221830 -0.056078 0.105283 16 8 0 2.119818 0.702717 0.894573 17 1 0 2.647209 1.463707 0.647280 18 7 0 -0.410266 0.986277 0.515354 19 8 0 -0.563983 1.880153 -0.550324 20 1 0 -0.378099 1.292367 -1.308985 21 1 0 -0.955985 1.366268 1.286630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373452 0.000000 3 H 2.175307 2.661599 0.000000 4 O 3.197922 2.472187 2.882678 0.000000 5 H 3.598173 2.995235 3.488647 0.957949 0.000000 6 H 2.017166 1.071233 2.540553 1.406288 1.969758 7 C 1.519572 2.369347 3.436950 4.629173 5.007027 8 H 2.130396 2.627603 4.270053 4.896565 5.133308 9 H 2.171081 3.319166 3.726502 5.362097 5.687239 10 H 2.158545 2.622756 3.736192 5.002582 5.532714 11 C 1.522873 2.435311 2.595404 3.283185 3.301478 12 H 2.162604 2.670451 2.395818 2.575878 2.475466 13 H 2.172249 3.362871 2.872196 4.206654 4.228131 14 H 2.133066 2.751534 3.628508 3.708280 3.533833 15 H 3.147836 2.903436 1.966079 1.328122 1.885481 16 O 3.322364 3.457601 1.485135 2.417170 2.912594 17 H 4.056806 4.062689 2.058626 2.906565 3.508070 18 N 1.545180 2.315509 1.099235 3.459042 4.074038 19 O 2.411241 2.594906 2.026421 3.904180 4.711183 20 H 2.276157 1.939265 2.344129 3.376493 4.211717 21 H 2.143270 3.202143 1.750999 4.397592 4.939293 6 7 8 9 10 6 H 0.000000 7 C 3.317315 0.000000 8 H 3.559206 1.090466 0.000000 9 H 4.158961 1.092269 1.772884 0.000000 10 H 3.655750 1.090713 1.771271 1.781091 0.000000 11 C 2.550422 2.534306 2.813938 2.749212 3.475296 12 H 2.325762 3.476573 3.779869 3.768355 4.300934 13 H 3.553044 2.806179 3.222866 2.576939 3.774863 14 H 2.924090 2.747256 2.585131 3.028307 3.764478 15 H 2.058086 4.652701 5.170688 5.183761 5.030987 16 O 2.854200 4.753486 5.446059 5.089259 5.114886 17 H 3.460354 5.428739 6.179875 5.783734 5.641663 18 N 2.652522 2.482236 3.428254 2.770645 2.692000 19 O 3.054066 2.959414 3.898027 3.438552 2.618143 20 H 2.421099 2.924167 3.663730 3.672587 2.564190 21 H 3.616614 2.622359 3.659436 2.497208 2.856185 11 12 13 14 15 11 C 0.000000 12 H 1.089262 0.000000 13 H 1.092485 1.780659 0.000000 14 H 1.090875 1.773015 1.770369 0.000000 15 H 3.158244 2.356697 3.816874 3.910782 0.000000 16 O 3.306673 2.594852 3.668665 4.249502 1.099616 17 H 4.225428 3.546927 4.563433 5.174673 1.668669 18 N 2.453951 2.715828 2.676851 3.408468 2.860523 19 O 3.690840 3.931436 4.026000 4.514630 3.455368 20 H 3.652512 3.844866 4.230938 4.326016 3.252397 21 H 2.790718 3.209412 2.603262 3.753608 3.676569 16 17 18 19 20 16 O 0.000000 17 H 0.958333 0.000000 18 N 2.574011 3.097337 0.000000 19 O 3.267548 3.452453 1.399397 0.000000 20 H 3.382742 3.606773 1.850118 0.977554 0.000000 21 H 3.170895 3.660775 1.018366 1.947343 2.660194 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1744087 1.3887056 1.1860728 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7165070661 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.7020577640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.758187239 A.U. after 7 cycles Convg = 0.6965D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103991 -0.000503913 -0.000501441 2 8 0.001225626 0.000260240 0.000478688 3 1 -0.000299404 0.000071607 0.000078703 4 8 -0.001917571 -0.001263462 -0.001666944 5 1 -0.000260334 -0.000147132 -0.000188342 6 1 0.000417185 -0.000018568 0.000069931 7 6 -0.000012933 -0.000135625 -0.000040758 8 1 -0.000012720 -0.000001139 -0.000016849 9 1 0.000005320 -0.000024059 0.000004413 10 1 -0.000003579 0.000003103 0.000011695 11 6 0.000063203 0.000010874 0.000034619 12 1 0.000006540 -0.000016910 -0.000031658 13 1 0.000018722 0.000014306 0.000004610 14 1 0.000000793 -0.000002173 0.000018336 15 1 0.000092092 0.000485581 0.000506758 16 8 0.001631145 0.001113768 0.001310425 17 1 0.000138658 0.000022768 0.000021105 18 7 -0.001174965 0.000465251 0.000178180 19 8 0.000158118 -0.000259630 -0.000274711 20 1 -0.000054120 -0.000108034 0.000023248 21 1 -0.000125766 0.000033146 -0.000020006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917571 RMS 0.000545838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000718 Magnitude of corrector gradient = 0.0043260071 Magnitude of analytic gradient = 0.0043324537 Magnitude of difference = 0.0000911705 Angle between gradients (degrees)= 1.2036 Pt114 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04604 NET REACTION COORDINATE UP TO THIS POINT = 0.13728 # OF POINTS ALONG THE PATH = 114 # 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 -0.905102 -0.417605 0.097943 2 8 0 -0.337660 -0.638212 -1.132356 3 1 0 0.654411 0.941312 0.764452 4 8 0 2.094889 -0.961273 -0.861505 5 1 0 2.340484 -1.828257 -0.536397 6 1 0 0.712111 -0.855488 -1.032724 7 6 0 -2.418517 -0.366944 -0.030446 8 1 0 -2.763404 -1.334597 -0.396252 9 1 0 -2.894176 -0.168323 0.932576 10 1 0 -2.715592 0.401179 -0.745574 11 6 0 -0.436723 -1.373896 1.186725 12 1 0 0.651298 -1.411325 1.223362 13 1 0 -0.823349 -1.080385 2.165456 14 1 0 -0.815294 -2.369782 0.952362 15 1 0 2.223306 -0.047636 0.113922 16 8 0 2.121554 0.703837 0.895920 17 1 0 2.649470 1.464103 0.647522 18 7 0 -0.411637 0.986832 0.515571 19 8 0 -0.563821 1.879893 -0.550615 20 1 0 -0.378877 1.290505 -1.308598 21 1 0 -0.958076 1.366839 1.286336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372696 0.000000 3 H 2.173240 2.660260 0.000000 4 O 3.196257 2.468810 2.887654 0.000000 5 H 3.595296 2.990623 3.493646 0.957952 0.000000 6 H 2.021269 1.076640 2.541980 1.397348 1.960668 7 C 1.519695 2.370181 3.433116 4.627604 5.003949 8 H 2.130350 2.628885 4.267137 4.894777 5.129621 9 H 2.171444 3.319716 3.721831 5.360808 5.684622 10 H 2.158657 2.623832 3.732136 5.001044 5.529741 11 C 1.522931 2.434991 2.594046 3.282463 3.299768 12 H 2.162505 2.669298 2.396979 2.575494 2.474658 13 H 2.172687 3.362584 2.869468 4.206280 4.227193 14 H 2.132860 2.751821 3.627490 3.707179 3.531089 15 H 3.150249 2.908700 1.965360 1.342640 1.899277 16 O 3.324913 3.458719 1.492041 2.421125 2.917355 17 H 4.059291 4.063328 2.065731 2.909840 3.512373 18 N 1.546080 2.315579 1.095661 3.460365 4.074989 19 O 2.411554 2.594306 2.023468 3.903538 4.710155 20 H 2.274403 1.937190 2.342469 3.374894 4.209262 21 H 2.144603 3.202377 1.747441 4.399309 4.940798 6 7 8 9 10 6 H 0.000000 7 C 3.323261 0.000000 8 H 3.565648 1.090465 0.000000 9 H 4.164121 1.092298 1.772873 0.000000 10 H 3.662077 1.090721 1.771222 1.781127 0.000000 11 C 2.552356 2.534357 2.814393 2.749013 3.475329 12 H 2.324344 3.476569 3.780110 3.768288 4.300910 13 H 3.554795 2.806340 3.223473 2.576853 3.774878 14 H 2.926878 2.747288 2.585633 3.027963 3.764616 15 H 2.061827 4.655032 5.175309 5.183955 5.033178 16 O 2.852665 4.755730 5.448646 5.091125 5.117039 17 H 3.457902 5.431102 6.182345 5.786025 5.643972 18 N 2.655969 2.481614 3.428012 2.769707 2.691038 19 O 3.056589 2.959518 3.898069 3.438837 2.618153 20 H 2.423148 2.922489 3.661899 3.671209 2.562837 21 H 3.620262 2.621604 3.658971 2.496068 2.854824 11 12 13 14 15 11 C 0.000000 12 H 1.089281 0.000000 13 H 1.092493 1.780912 0.000000 14 H 1.090886 1.772844 1.770369 0.000000 15 H 3.160004 2.358328 3.815425 3.915154 0.000000 16 O 3.308523 2.596687 3.669826 4.251517 1.089306 17 H 4.227241 3.548572 4.564977 5.176504 1.658825 18 N 2.454407 2.716976 2.676754 3.408898 2.859086 19 O 3.690751 3.931364 4.025871 4.514633 3.453267 20 H 3.650892 3.843431 4.229388 4.324361 3.253543 21 H 2.791659 3.211268 2.603826 3.754232 3.673756 16 17 18 19 20 16 O 0.000000 17 H 0.958332 0.000000 18 N 2.577171 3.100900 0.000000 19 O 3.269068 3.454512 1.399096 0.000000 20 H 3.384706 3.609353 1.849563 0.977815 0.000000 21 H 3.174290 3.664960 1.018370 1.947575 2.659884 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729359 1.3885120 1.1858898 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6735748592 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6591280709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.758259495 A.U. after 9 cycles Convg = 0.8542D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129527 -0.000603458 -0.000615196 2 8 0.001409063 0.000319988 0.000601476 3 1 -0.000313122 0.000079526 0.000119073 4 8 -0.002430235 -0.001561617 -0.002057300 5 1 -0.000334647 -0.000176410 -0.000240413 6 1 0.000628156 -0.000054697 0.000091402 7 6 -0.000013273 -0.000185681 -0.000073365 8 1 -0.000016327 -0.000002948 -0.000020008 9 1 0.000006365 -0.000029530 0.000003506 10 1 -0.000004473 0.000000082 0.000008774 11 6 0.000075415 0.000009548 0.000033327 12 1 0.000011209 -0.000017110 -0.000038672 13 1 0.000024009 0.000018025 0.000005815 14 1 -0.000001214 -0.000003077 0.000024735 15 1 0.000162288 0.000360150 0.000384395 16 8 0.001997391 0.001615031 0.001863613 17 1 0.000168374 0.000036666 0.000032063 18 7 -0.001471113 0.000575129 0.000210708 19 8 0.000191544 -0.000292080 -0.000343042 20 1 -0.000055781 -0.000129828 0.000036237 21 1 -0.000163156 0.000042292 -0.000027129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430235 RMS 0.000687745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.905099 -0.417610 0.097926 2 8 0 -0.337619 -0.638218 -1.132339 3 1 0 0.654628 0.941318 0.764575 4 8 0 2.094825 -0.961298 -0.861546 5 1 0 2.340216 -1.828387 -0.536574 6 1 0 0.712372 -0.855503 -1.032706 7 6 0 -2.418519 -0.366955 -0.030454 8 1 0 -2.763426 -1.334602 -0.396256 9 1 0 -2.894166 -0.168330 0.932575 10 1 0 -2.715594 0.401182 -0.745570 11 6 0 -0.436724 -1.373899 1.186722 12 1 0 0.651301 -1.411311 1.223346 13 1 0 -0.823305 -1.080372 2.165466 14 1 0 -0.815301 -2.369788 0.952375 15 1 0 2.223422 -0.048580 0.113061 16 8 0 2.121593 0.703941 0.896025 17 1 0 2.649538 1.464188 0.647624 18 7 0 -0.411684 0.986846 0.515584 19 8 0 -0.563815 1.879891 -0.550627 20 1 0 -0.378870 1.290473 -1.308577 21 1 0 -0.958223 1.366854 1.286278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372681 0.000000 3 H 2.173442 2.660408 0.000000 4 O 3.196206 2.468703 2.887626 0.000000 5 H 3.595129 2.990358 3.493632 0.957949 0.000000 6 H 2.021458 1.076857 2.542069 1.397020 1.960236 7 C 1.519700 2.370207 3.433349 4.627552 5.003749 8 H 2.130369 2.628937 4.267369 4.894738 5.129393 9 H 2.171444 3.319729 3.722026 5.360756 5.684448 10 H 2.158656 2.623873 3.732382 5.000994 5.529545 11 C 1.522938 2.434972 2.594125 3.282436 3.299653 12 H 2.162497 2.669248 2.396945 2.575471 2.474612 13 H 2.172709 3.362575 2.869497 4.206241 4.227105 14 H 2.132873 2.751826 3.627586 3.707154 3.530917 15 H 3.150247 2.908200 1.966083 1.341436 1.898257 16 O 3.325011 3.458811 1.491849 2.421321 2.917674 17 H 4.059406 4.063433 2.065608 2.910031 3.512699 18 N 1.546090 2.315593 1.095942 3.460396 4.074988 19 O 2.411557 2.594307 2.023680 3.903511 4.710088 20 H 2.274360 1.937165 2.342645 3.374830 4.209122 21 H 2.144601 3.202370 1.747725 4.399380 4.940856 6 7 8 9 10 6 H 0.000000 7 C 3.323502 0.000000 8 H 3.565919 1.090464 0.000000 9 H 4.164331 1.092299 1.772873 0.000000 10 H 3.662329 1.090724 1.771230 1.781124 0.000000 11 C 2.552453 2.534357 2.814410 2.749001 3.475328 12 H 2.324311 3.476563 3.780126 3.768273 4.300900 13 H 3.554881 2.806375 3.223527 2.576879 3.774903 14 H 2.927011 2.747290 2.585654 3.027951 3.764625 15 H 2.060868 4.655060 5.175124 5.184173 5.033231 16 O 2.852678 4.755818 5.448767 5.091172 5.117115 17 H 3.457902 5.431214 6.182483 5.786101 5.644077 18 N 2.656116 2.481598 3.428012 2.769663 2.691006 19 O 3.056703 2.959531 3.898087 3.438842 2.618155 20 H 2.423247 2.922471 3.661892 3.671183 2.562829 21 H 3.620421 2.621516 3.658900 2.495951 2.854694 11 12 13 14 15 11 C 0.000000 12 H 1.089284 0.000000 13 H 1.092494 1.780891 0.000000 14 H 1.090887 1.772858 1.770380 0.000000 15 H 3.160000 2.358248 3.815693 3.914881 0.000000 16 O 3.308611 2.596765 3.669833 4.251627 1.090729 17 H 4.227337 3.548648 4.565005 5.176616 1.660060 18 N 2.454419 2.716988 2.676740 3.408913 2.859705 19 O 3.690756 3.931348 4.025873 4.514646 3.453719 20 H 3.650855 3.843374 4.229351 4.324337 3.253619 21 H 2.791702 3.211344 2.603861 3.754253 3.674610 16 17 18 19 20 16 O 0.000000 17 H 0.958334 0.000000 18 N 2.577258 3.101027 0.000000 19 O 3.269110 3.454599 1.399099 0.000000 20 H 3.384761 3.609454 1.849548 0.977808 0.000000 21 H 3.174432 3.665146 1.018372 1.947558 2.659842 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728566 1.3885027 1.1858786 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6674550363 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6530086029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.758260155 A.U. after 7 cycles Convg = 0.5412D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128761 -0.000585978 -0.000597757 2 8 0.001488214 0.000301306 0.000596556 3 1 -0.000335906 0.000084886 0.000100670 4 8 -0.002393100 -0.001474267 -0.001973101 5 1 -0.000320855 -0.000175313 -0.000228184 6 1 0.000515014 -0.000028112 0.000081016 7 6 -0.000013333 -0.000188474 -0.000077289 8 1 -0.000017514 -0.000003644 -0.000021068 9 1 0.000006947 -0.000030061 0.000003055 10 1 -0.000004263 -0.000001229 0.000008902 11 6 0.000077982 0.000011983 0.000030032 12 1 0.000008014 -0.000017453 -0.000031452 13 1 0.000022642 0.000017812 0.000004586 14 1 -0.000000541 -0.000002882 0.000025730 15 1 0.000107331 0.000518090 0.000541481 16 8 0.001980931 0.001362639 0.001612586 17 1 0.000160304 0.000035001 0.000027996 18 7 -0.001387464 0.000558324 0.000236937 19 8 0.000188859 -0.000291335 -0.000344151 20 1 -0.000053571 -0.000130603 0.000031370 21 1 -0.000158450 0.000039309 -0.000027917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393100 RMS 0.000659204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000736 Magnitude of corrector gradient = 0.0052615415 Magnitude of analytic gradient = 0.0052322692 Magnitude of difference = 0.0001111958 Angle between gradients (degrees)= 1.1714 Pt115 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04615 NET REACTION COORDINATE UP TO THIS POINT = 0.18343 # OF POINTS ALONG THE PATH = 115 # 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 -0.904941 -0.418308 0.097216 2 8 0 -0.336259 -0.637951 -1.131800 3 1 0 0.649651 0.942556 0.765964 4 8 0 2.092652 -0.962600 -0.863302 5 1 0 2.335717 -1.830875 -0.539742 6 1 0 0.719380 -0.855844 -1.031556 7 6 0 -2.418532 -0.367189 -0.030558 8 1 0 -2.763673 -1.334674 -0.396563 9 1 0 -2.894066 -0.168764 0.932604 10 1 0 -2.715655 0.401137 -0.745467 11 6 0 -0.436632 -1.373881 1.186759 12 1 0 0.651420 -1.411565 1.222920 13 1 0 -0.823012 -1.080120 2.165525 14 1 0 -0.815300 -2.369826 0.952747 15 1 0 2.224911 -0.040928 0.120962 16 8 0 2.123369 0.705130 0.897449 17 1 0 2.651786 1.464695 0.647967 18 7 0 -0.413075 0.987416 0.515830 19 8 0 -0.563647 1.879634 -0.550934 20 1 0 -0.379575 1.288589 -1.308158 21 1 0 -0.960457 1.367429 1.285927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371904 0.000000 3 H 2.171619 2.659234 0.000000 4 O 3.194435 2.465177 2.892469 0.000000 5 H 3.592064 2.985475 3.498515 0.957953 0.000000 6 H 2.025829 1.082544 2.543655 1.387653 1.950670 7 C 1.519835 2.371056 3.429815 4.625880 5.000453 8 H 2.130359 2.630273 4.264742 4.892870 5.125475 9 H 2.171811 3.320282 3.717624 5.359367 5.681641 10 H 2.158771 2.624973 3.728652 4.999348 5.526352 11 C 1.523003 2.434622 2.592867 3.281644 3.297813 12 H 2.162413 2.668088 2.398061 2.575081 2.473794 13 H 2.173157 3.362260 2.866832 4.205794 4.226070 14 H 2.132696 2.752128 3.626685 3.706010 3.528017 15 H 3.152610 2.912978 1.965887 1.354897 1.911208 16 O 3.327633 3.459983 1.498500 2.425388 2.922657 17 H 4.061937 4.064124 2.072462 2.913474 3.517291 18 N 1.547006 2.315686 1.092688 3.461681 4.075887 19 O 2.411870 2.593712 2.020997 3.902793 4.708961 20 H 2.272572 1.935079 2.341160 3.373077 4.206462 21 H 2.145920 3.202589 1.744514 4.401102 4.942366 6 7 8 9 10 6 H 0.000000 7 C 3.329756 0.000000 8 H 3.572696 1.090462 0.000000 9 H 4.169772 1.092330 1.772860 0.000000 10 H 3.668966 1.090735 1.771180 1.781163 0.000000 11 C 2.554535 2.534407 2.814883 2.748797 3.475361 12 H 2.322952 3.476570 3.780410 3.768198 4.300888 13 H 3.556768 2.806553 3.224168 2.576807 3.774931 14 H 2.929990 2.747325 2.586182 3.027598 3.764773 15 H 2.063736 4.657356 5.179534 5.184499 5.035406 16 O 2.851119 4.758143 5.451462 5.093091 5.119349 17 H 3.455415 5.433629 6.185039 5.788409 5.646436 18 N 2.659787 2.480998 3.427808 2.768712 2.690068 19 O 3.059411 2.959663 3.898169 3.439138 2.618193 20 H 2.425448 2.920824 3.660114 3.669817 2.561535 21 H 3.624296 2.620690 3.658377 2.494708 2.853244 11 12 13 14 15 11 C 0.000000 12 H 1.089305 0.000000 13 H 1.092505 1.781098 0.000000 14 H 1.090898 1.772717 1.770376 0.000000 15 H 3.161724 2.359836 3.814445 3.918994 0.000000 16 O 3.310527 2.598646 3.671007 4.253726 1.081594 17 H 4.229201 3.550339 4.566540 5.178526 1.651321 18 N 2.454878 2.718131 2.676611 3.409363 2.858738 19 O 3.690674 3.931277 4.025738 4.514676 3.451965 20 H 3.649193 3.841893 4.227753 4.322678 3.254742 21 H 2.792671 3.213243 2.604436 3.754885 3.672490 16 17 18 19 20 16 O 0.000000 17 H 0.958335 0.000000 18 N 2.580478 3.104615 0.000000 19 O 3.270677 3.456667 1.398825 0.000000 20 H 3.386717 3.612006 1.848989 0.978063 0.000000 21 H 3.177977 3.669436 1.018375 1.947786 2.659496 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1713320 1.3883169 1.1856970 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6223197756 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6078760879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F EnCoef did 3 forward-backward iterations FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.758343125 A.U. after 9 cycles Convg = 0.7935D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156264 -0.000676995 -0.000709230 2 8 0.001633935 0.000369170 0.000707525 3 1 -0.000328082 0.000089223 0.000139372 4 8 -0.002869666 -0.001718943 -0.002306788 5 1 -0.000385715 -0.000198803 -0.000272222 6 1 0.000725918 -0.000066782 0.000100874 7 6 -0.000013549 -0.000237093 -0.000107934 8 1 -0.000020645 -0.000007246 -0.000024851 9 1 0.000006876 -0.000035300 0.000001449 10 1 -0.000004302 -0.000004552 0.000006986 11 6 0.000088024 0.000016441 0.000035211 12 1 0.000013516 -0.000014408 -0.000036173 13 1 0.000025863 0.000021042 0.000005483 14 1 0.000000357 -0.000003784 0.000030832 15 1 0.000175703 0.000334999 0.000359851 16 8 0.002286778 0.001860370 0.002156924 17 1 0.000182040 0.000048814 0.000040144 18 7 -0.001652522 0.000656635 0.000269614 19 8 0.000222876 -0.000328350 -0.000402880 20 1 -0.000053890 -0.000152638 0.000040321 21 1 -0.000189781 0.000048200 -0.000034507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869666 RMS 0.000787806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.904937 -0.418312 0.097200 2 8 0 -0.336229 -0.637950 -1.131786 3 1 0 0.649866 0.942559 0.766079 4 8 0 2.092596 -0.962613 -0.863329 5 1 0 2.335491 -1.830978 -0.539888 6 1 0 0.719669 -0.855871 -1.031543 7 6 0 -2.418534 -0.367201 -0.030565 8 1 0 -2.763692 -1.334680 -0.396576 9 1 0 -2.894063 -0.168779 0.932601 10 1 0 -2.715655 0.401134 -0.745467 11 6 0 -0.436631 -1.373881 1.186757 12 1 0 0.651426 -1.411541 1.222928 13 1 0 -0.822988 -1.080107 2.165528 14 1 0 -0.815298 -2.369833 0.952766 15 1 0 2.225023 -0.041857 0.120090 16 8 0 2.123396 0.705218 0.897538 17 1 0 2.651833 1.464770 0.648050 18 7 0 -0.413110 0.987427 0.515842 19 8 0 -0.563642 1.879630 -0.550945 20 1 0 -0.379577 1.288530 -1.308129 21 1 0 -0.960581 1.367443 1.285876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371887 0.000000 3 H 2.171815 2.659376 0.000000 4 O 3.194383 2.465090 2.892424 0.000000 5 H 3.591918 2.985255 3.498483 0.957951 0.000000 6 H 2.026046 1.082802 2.543750 1.387306 1.950240 7 C 1.519840 2.371072 3.430043 4.625830 5.000280 8 H 2.130380 2.630312 4.264970 4.892835 5.125282 9 H 2.171816 3.320290 3.717827 5.359319 5.681492 10 H 2.158768 2.624996 3.728893 4.999297 5.526179 11 C 1.523009 2.434608 2.592941 3.281613 3.297711 12 H 2.162414 2.668068 2.398020 2.575069 2.473766 13 H 2.173170 3.362249 2.866869 4.205760 4.225999 14 H 2.132712 2.752141 3.626775 3.705985 3.527868 15 H 3.152601 2.912480 1.966595 1.353678 1.910164 16 O 3.327711 3.460060 1.498299 2.425544 2.922921 17 H 4.062024 4.064205 2.072319 2.913623 3.517559 18 N 1.547015 2.315694 1.092955 3.461695 4.075877 19 O 2.411870 2.593705 2.021202 3.902759 4.708896 20 H 2.272502 1.935020 2.341322 3.373000 4.206318 21 H 2.145919 3.202578 1.744780 4.401152 4.942408 6 7 8 9 10 6 H 0.000000 7 C 3.330026 0.000000 8 H 3.572989 1.090465 0.000000 9 H 4.170013 1.092332 1.772860 0.000000 10 H 3.669244 1.090736 1.771181 1.781163 0.000000 11 C 2.554646 2.534407 2.814906 2.748789 3.475359 12 H 2.322943 3.476571 3.780441 3.768188 4.300884 13 H 3.556872 2.806569 3.224208 2.576816 3.774938 14 H 2.930135 2.747333 2.586215 3.027591 3.764785 15 H 2.062758 4.657378 5.179346 5.184720 5.035448 16 O 2.851105 4.758212 5.451563 5.093131 5.119409 17 H 3.455381 5.433715 6.185149 5.788472 5.646515 18 N 2.659950 2.480988 3.427816 2.768686 2.690047 19 O 3.059547 2.959674 3.898185 3.439150 2.618196 20 H 2.425551 2.920781 3.660078 3.669777 2.561507 21 H 3.624472 2.620617 3.658322 2.494620 2.853137 11 12 13 14 15 11 C 0.000000 12 H 1.089310 0.000000 13 H 1.092506 1.781078 0.000000 14 H 1.090899 1.772736 1.770379 0.000000 15 H 3.161720 2.359766 3.814728 3.918722 0.000000 16 O 3.310595 2.598700 3.671016 4.253811 1.082993 17 H 4.229273 3.550391 4.566565 5.178612 1.652522 18 N 2.454884 2.718134 2.676595 3.409377 2.859334 19 O 3.690674 3.931262 4.025734 4.514689 3.452398 20 H 3.649130 3.841823 4.227689 4.322629 3.254794 21 H 2.792706 3.213298 2.604462 3.754903 3.673317 16 17 18 19 20 16 O 0.000000 17 H 0.958337 0.000000 18 N 2.580542 3.104708 0.000000 19 O 3.270706 3.456729 1.398829 0.000000 20 H 3.386753 3.612083 1.848962 0.978063 0.000000 21 H 3.178091 3.669582 1.018376 1.947770 2.659447 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1712724 1.3883111 1.1856906 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6169452626 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.6025019407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.758343792 A.U. after 7 cycles Convg = 0.5385D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155907 -0.000660817 -0.000693621 2 8 0.001723756 0.000347761 0.000702854 3 1 -0.000350994 0.000093769 0.000120429 4 8 -0.002836677 -0.001638588 -0.002230923 5 1 -0.000373255 -0.000197418 -0.000261161 6 1 0.000609806 -0.000038429 0.000091151 7 6 -0.000014974 -0.000242285 -0.000111399 8 1 -0.000020641 -0.000006755 -0.000024907 9 1 0.000007341 -0.000035108 0.000001149 10 1 -0.000004368 -0.000004419 0.000007168 11 6 0.000089361 0.000018635 0.000033675 12 1 0.000009368 -0.000014798 -0.000029661 13 1 0.000025162 0.000020992 0.000004905 14 1 0.000001402 -0.000003981 0.000030817 15 1 0.000117696 0.000514422 0.000541184 16 8 0.002277438 0.001593001 0.001889543 17 1 0.000175073 0.000047999 0.000036391 18 7 -0.001575116 0.000643214 0.000297617 19 8 0.000222611 -0.000333533 -0.000407809 20 1 -0.000052963 -0.000148827 0.000037661 21 1 -0.000185931 0.000045166 -0.000035063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836677 RMS 0.000759838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000967 Magnitude of corrector gradient = 0.0060885275 Magnitude of analytic gradient = 0.0060310248 Magnitude of difference = 0.0001561847 Angle between gradients (degrees)= 1.3731 Pt116 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04615 NET REACTION COORDINATE UP TO THIS POINT = 0.22958 # OF POINTS ALONG THE PATH = 116 # 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 -0.904766 -0.419013 0.096465 2 8 0 -0.334825 -0.637674 -1.131221 3 1 0 0.645216 0.943767 0.767561 4 8 0 2.090304 -0.963900 -0.865098 5 1 0 2.330840 -1.833466 -0.543112 6 1 0 0.727043 -0.856289 -1.030387 7 6 0 -2.418548 -0.367468 -0.030694 8 1 0 -2.763948 -1.334787 -0.396898 9 1 0 -2.893970 -0.169228 0.932600 10 1 0 -2.715710 0.401056 -0.745395 11 6 0 -0.436537 -1.373857 1.186796 12 1 0 0.651549 -1.411726 1.222578 13 1 0 -0.822702 -1.079844 2.165585 14 1 0 -0.815260 -2.369883 0.953156 15 1 0 2.226486 -0.035031 0.127173 16 8 0 2.125209 0.706454 0.899021 17 1 0 2.654015 1.465393 0.648455 18 7 0 -0.414515 0.988010 0.516118 19 8 0 -0.563465 1.879366 -0.551268 20 1 0 -0.380198 1.286621 -1.307685 21 1 0 -0.962917 1.368034 1.285483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371080 0.000000 3 H 2.170250 2.658347 0.000000 4 O 3.192484 2.461401 2.897076 0.000000 5 H 3.588716 2.980194 3.503172 0.957955 0.000000 6 H 2.030716 1.088817 2.545489 1.377455 1.940226 7 C 1.519987 2.371935 3.426835 4.624036 4.996840 8 H 2.130400 2.631699 4.262648 4.890862 5.121223 9 H 2.172199 3.320847 3.713736 5.357818 5.678561 10 H 2.158879 2.626107 3.725506 4.997520 5.522832 11 C 1.523085 2.434238 2.591781 3.280741 3.295785 12 H 2.162343 2.666920 2.399047 2.574676 2.472962 13 H 2.173635 3.361915 2.864307 4.205245 4.224904 14 H 2.132562 2.752452 3.625977 3.704745 3.524841 15 H 3.154858 2.916685 1.966866 1.365996 1.922119 16 O 3.330394 3.461262 1.504653 2.429695 2.928007 17 H 4.064554 4.064886 2.078835 2.917203 3.522321 18 N 1.547956 2.315799 1.090050 3.462921 4.076722 19 O 2.412176 2.593090 2.018803 3.901941 4.707673 20 H 2.270682 1.932902 2.340014 3.371070 4.203480 21 H 2.147250 3.202784 1.741934 4.402848 4.943905 6 7 8 9 10 6 H 0.000000 7 C 3.336626 0.000000 8 H 3.580124 1.090464 0.000000 9 H 4.175776 1.092365 1.772850 0.000000 10 H 3.676232 1.090748 1.771137 1.781199 0.000000 11 C 2.556892 2.534456 2.815396 2.748586 3.475386 12 H 2.321650 3.476588 3.780773 3.768103 4.300876 13 H 3.558922 2.806750 3.224864 2.576747 3.774963 14 H 2.933275 2.747391 2.586785 3.027266 3.764955 15 H 2.064641 4.659590 5.183479 5.185152 5.037544 16 O 2.849500 4.760610 5.454350 5.095107 5.121706 17 H 3.452816 5.436130 6.187737 5.790757 5.648856 18 N 2.663882 2.480418 3.427655 2.767735 2.689132 19 O 3.062479 2.959830 3.898299 3.439457 2.618252 20 H 2.427950 2.919176 3.658357 3.668436 2.560276 21 H 3.628613 2.619761 3.657781 2.493325 2.851630 11 12 13 14 15 11 C 0.000000 12 H 1.089333 0.000000 13 H 1.092518 1.781243 0.000000 14 H 1.090911 1.772620 1.770379 0.000000 15 H 3.163377 2.361277 3.813700 3.922499 0.000000 16 O 3.312560 2.600586 3.672223 4.255953 1.075085 17 H 4.231154 3.552084 4.568093 5.180545 1.644928 18 N 2.455343 2.719248 2.676449 3.409845 2.858807 19 O 3.690588 3.931167 4.025596 4.514733 3.450946 20 H 3.647431 3.840288 4.226058 4.320961 3.255823 21 H 2.793704 3.215202 2.605062 3.755565 3.671862 16 17 18 19 20 16 O 0.000000 17 H 0.958336 0.000000 18 N 2.583813 3.108260 0.000000 19 O 3.272313 3.458740 1.398576 0.000000 20 H 3.388689 3.614538 1.848405 0.978314 0.000000 21 H 3.181755 3.673891 1.018374 1.947993 2.659080 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1697175 1.3881399 1.1855201 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5704805148 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5560402106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.758435998 A.U. after 9 cycles Convg = 0.7153D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181579 -0.000738397 -0.000796197 2 8 0.001829964 0.000418564 0.000800532 3 1 -0.000336167 0.000100296 0.000154060 4 8 -0.003276399 -0.001818200 -0.002498102 5 1 -0.000430783 -0.000216644 -0.000298779 6 1 0.000831758 -0.000080375 0.000109003 7 6 -0.000016535 -0.000290450 -0.000140400 8 1 -0.000023608 -0.000010469 -0.000029141 9 1 0.000006812 -0.000040730 -0.000000623 10 1 -0.000004289 -0.000008186 0.000005050 11 6 0.000099132 0.000026236 0.000040344 12 1 0.000013584 -0.000010820 -0.000029398 13 1 0.000026186 0.000023785 0.000005355 14 1 0.000004169 -0.000005135 0.000035887 15 1 0.000178348 0.000320607 0.000346363 16 8 0.002519381 0.002028881 0.002370592 17 1 0.000191919 0.000062915 0.000046783 18 7 -0.001784390 0.000725950 0.000332095 19 8 0.000256461 -0.000370182 -0.000458984 20 1 -0.000052896 -0.000171993 0.000045885 21 1 -0.000214223 0.000054348 -0.000040326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276399 RMS 0.000869785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence 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 -0.904762 -0.419016 0.096451 2 8 0 -0.334805 -0.637672 -1.131211 3 1 0 0.645425 0.943779 0.767658 4 8 0 2.090259 -0.963901 -0.865112 5 1 0 2.330631 -1.833555 -0.543243 6 1 0 0.727374 -0.856323 -1.030379 7 6 0 -2.418550 -0.367477 -0.030699 8 1 0 -2.763966 -1.334790 -0.396912 9 1 0 -2.893970 -0.169247 0.932599 10 1 0 -2.715710 0.401053 -0.745394 11 6 0 -0.436535 -1.373857 1.186795 12 1 0 0.651554 -1.411702 1.222601 13 1 0 -0.822687 -1.079831 2.165586 14 1 0 -0.815254 -2.369890 0.953177 15 1 0 2.226577 -0.035898 0.126352 16 8 0 2.125223 0.706524 0.899092 17 1 0 2.654050 1.465453 0.648527 18 7 0 -0.414537 0.988018 0.516129 19 8 0 -0.563459 1.879361 -0.551278 20 1 0 -0.380210 1.286551 -1.307653 21 1 0 -0.963023 1.368047 1.285437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371064 0.000000 3 H 2.170440 2.658485 0.000000 4 O 3.192437 2.461334 2.897020 0.000000 5 H 3.588579 2.979998 3.503136 0.957954 0.000000 6 H 2.030973 1.089127 2.545588 1.377077 1.939772 7 C 1.519992 2.371946 3.427055 4.623994 4.996679 8 H 2.130420 2.631728 4.262869 4.890835 5.121045 9 H 2.172205 3.320852 3.713940 5.357777 5.678423 10 H 2.158876 2.626121 3.725736 4.997476 5.522670 11 C 1.523091 2.434228 2.591862 3.280712 3.295688 12 H 2.162351 2.666919 2.399021 2.574673 2.472946 13 H 2.173645 3.361905 2.864359 4.205214 4.224839 14 H 2.132581 2.752469 3.626072 3.704725 3.524701 15 H 3.154831 2.916209 1.967507 1.364834 1.921133 16 O 3.330447 3.461318 1.504448 2.429805 2.928228 17 H 4.064622 4.064954 2.078680 2.917314 3.522552 18 N 1.547964 2.315805 1.090295 3.462920 4.076701 19 O 2.412173 2.593080 2.018987 3.901903 4.707607 20 H 2.270599 1.932829 2.340157 3.370993 4.203337 21 H 2.147248 3.202772 1.742183 4.402882 4.943933 6 7 8 9 10 6 H 0.000000 7 C 3.336940 0.000000 8 H 3.580456 1.090467 0.000000 9 H 4.176061 1.092366 1.772849 0.000000 10 H 3.676552 1.090749 1.771135 1.781202 0.000000 11 C 2.557026 2.534457 2.815420 2.748579 3.475384 12 H 2.321662 3.476594 3.780809 3.768095 4.300878 13 H 3.559050 2.806758 3.224898 2.576748 3.774964 14 H 2.933442 2.747403 2.586823 3.027262 3.764970 15 H 2.063670 4.659594 5.183286 5.185347 5.037566 16 O 2.849443 4.760657 5.454426 5.095134 5.121745 17 H 3.452745 5.436198 6.187827 5.790809 5.648919 18 N 2.664065 2.480414 3.427667 2.767724 2.689120 19 O 3.062638 2.959839 3.898311 3.439472 2.618255 20 H 2.428072 2.919118 3.658302 3.668387 2.560234 21 H 3.628810 2.619698 3.657735 2.493255 2.851537 11 12 13 14 15 11 C 0.000000 12 H 1.089336 0.000000 13 H 1.092519 1.781220 0.000000 14 H 1.090911 1.772636 1.770379 0.000000 15 H 3.163359 2.361207 3.813959 3.922231 0.000000 16 O 3.312606 2.600623 3.672226 4.256014 1.076378 17 H 4.231209 3.552123 4.568112 5.180612 1.646043 18 N 2.455347 2.719248 2.676433 3.409857 2.859338 19 O 3.690587 3.931158 4.025589 4.514745 3.451333 20 H 3.647356 3.840220 4.225984 4.320900 3.255854 21 H 2.793735 3.215246 2.605084 3.755583 3.672613 16 17 18 19 20 16 O 0.000000 17 H 0.958340 0.000000 18 N 2.583850 3.108328 0.000000 19 O 3.272327 3.458788 1.398581 0.000000 20 H 3.388709 3.614606 1.848373 0.978318 0.000000 21 H 3.181845 3.674011 1.018377 1.947977 2.659027 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1696763 1.3881379 1.1855180 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5658954264 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5514554928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.758436605 A.U. after 7 cycles Convg = 0.5085D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184125 -0.000725665 -0.000785889 2 8 0.001926561 0.000396297 0.000798520 3 1 -0.000360961 0.000102423 0.000136700 4 8 -0.003253076 -0.001750273 -0.002435164 5 1 -0.000419884 -0.000214352 -0.000289224 6 1 0.000718041 -0.000051805 0.000100613 7 6 -0.000018372 -0.000295141 -0.000142682 8 1 -0.000023088 -0.000009947 -0.000028848 9 1 0.000006852 -0.000040175 -0.000000813 10 1 -0.000004357 -0.000007599 0.000005508 11 6 0.000098782 0.000028035 0.000040624 12 1 0.000010289 -0.000010987 -0.000023991 13 1 0.000025615 0.000023674 0.000005039 14 1 0.000005055 -0.000005406 0.000035379 15 1 0.000123865 0.000509945 0.000537851 16 8 0.002516784 0.001766996 0.002106084 17 1 0.000184933 0.000059643 0.000043268 18 7 -0.001716569 0.000717832 0.000360313 19 8 0.000257050 -0.000377514 -0.000465602 20 1 -0.000052503 -0.000166677 0.000043671 21 1 -0.000209142 0.000050698 -0.000041357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253076 RMS 0.000844916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001000 Magnitude of corrector gradient = 0.0067848440 Magnitude of analytic gradient = 0.0067063167 Magnitude of difference = 0.0001904122 Angle between gradients (degrees)= 1.4735 Pt117 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04617 NET REACTION COORDINATE UP TO THIS POINT = 0.27574 # OF POINTS ALONG THE PATH = 117 # 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 -0.904578 -0.419718 0.095689 2 8 0 -0.333368 -0.637388 -1.130626 3 1 0 0.641067 0.944966 0.769195 4 8 0 2.087868 -0.965152 -0.866871 5 1 0 2.325860 -1.836019 -0.546502 6 1 0 0.735264 -0.856834 -1.029215 7 6 0 -2.418566 -0.367770 -0.030844 8 1 0 -2.764225 -1.334924 -0.397250 9 1 0 -2.893894 -0.169712 0.932576 10 1 0 -2.715760 0.400948 -0.745345 11 6 0 -0.436442 -1.373825 1.186839 12 1 0 0.651676 -1.411823 1.222348 13 1 0 -0.822426 -1.079562 2.165641 14 1 0 -0.815174 -2.369952 0.953581 15 1 0 2.227999 -0.029699 0.132802 16 8 0 2.127042 0.707774 0.900597 17 1 0 2.656152 1.466155 0.648976 18 7 0 -0.415931 0.988611 0.516431 19 8 0 -0.563272 1.879088 -0.551613 20 1 0 -0.380777 1.284604 -1.307181 21 1 0 -0.965412 1.368652 1.285016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370222 0.000000 3 H 2.169099 2.657572 0.000000 4 O 3.190416 2.457516 2.901464 0.000000 5 H 3.585254 2.974796 3.507629 0.957958 0.000000 6 H 2.036065 1.095635 2.547476 1.366612 1.929200 7 C 1.520155 2.372818 3.424134 4.622095 4.993119 8 H 2.130465 2.633147 4.260811 4.888772 5.116868 9 H 2.172616 3.321417 3.710142 5.356182 5.675392 10 H 2.158984 2.627237 3.722644 4.995583 5.519193 11 C 1.523181 2.433846 2.590800 3.279768 3.293692 12 H 2.162305 2.665812 2.399982 2.574295 2.472178 13 H 2.174131 3.361558 2.861920 4.204644 4.223701 14 H 2.132459 2.752786 3.625371 3.703398 3.521565 15 H 3.156981 2.919955 1.968075 1.376247 1.932310 16 O 3.333141 3.462505 1.510512 2.433959 2.933344 17 H 4.067117 4.065601 2.084864 2.920958 3.527409 18 N 1.548932 2.315920 1.087677 3.464063 4.077472 19 O 2.412468 2.592444 2.016818 3.900980 4.706286 20 H 2.268727 1.930666 2.338986 3.368900 4.200333 21 H 2.148596 3.202968 1.739643 4.404518 4.945386 6 7 8 9 10 6 H 0.000000 7 C 3.344035 0.000000 8 H 3.588088 1.090468 0.000000 9 H 4.182289 1.092402 1.772842 0.000000 10 H 3.684042 1.090762 1.771093 1.781236 0.000000 11 C 2.559506 2.534505 2.815923 2.748382 3.475405 12 H 2.320460 3.476626 3.781190 3.768007 4.300882 13 H 3.561335 2.806930 3.225554 2.576675 3.774978 14 H 2.936811 2.747488 2.587436 3.026974 3.765164 15 H 2.064629 4.661720 5.187183 5.185849 5.039578 16 O 2.847669 4.763080 5.457244 5.097136 5.124060 17 H 3.449988 5.438584 6.190406 5.793056 5.651216 18 N 2.668321 2.479884 3.427552 2.766801 2.688241 19 O 3.065872 2.960015 3.898448 3.439796 2.618327 20 H 2.430754 2.917526 3.656600 3.667056 2.559034 21 H 3.633284 2.618837 3.657195 2.491951 2.850006 11 12 13 14 15 11 C 0.000000 12 H 1.089361 0.000000 13 H 1.092532 1.781341 0.000000 14 H 1.090924 1.772539 1.770381 0.000000 15 H 3.164951 2.362662 3.813101 3.925731 0.000000 16 O 3.314580 2.602483 3.673454 4.258149 1.069377 17 H 4.233075 3.553792 4.569623 5.182528 1.639308 18 N 2.455803 2.720329 2.676279 3.410343 2.859107 19 O 3.690494 3.931048 4.025450 4.514799 3.450085 20 H 3.645610 3.838645 4.224313 4.319203 3.256785 21 H 2.794750 3.217133 2.605705 3.756272 3.671628 16 17 18 19 20 16 O 0.000000 17 H 0.958338 0.000000 18 N 2.587115 3.111802 0.000000 19 O 3.273940 3.460726 1.398349 0.000000 20 H 3.390600 3.616967 1.847812 0.978570 0.000000 21 H 3.185562 3.678285 1.018372 1.948196 2.658636 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1681236 1.3879891 1.1853663 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5196416389 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5052050364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.758537591 A.U. after 9 cycles Convg = 0.7310D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211980 -0.000798227 -0.000890976 2 8 0.002002246 0.000471532 0.000890399 3 1 -0.000339461 0.000112524 0.000167008 4 8 -0.003686945 -0.001883954 -0.002663233 5 1 -0.000474232 -0.000231180 -0.000323160 6 1 0.000973671 -0.000099044 0.000120012 7 6 -0.000020387 -0.000341169 -0.000167797 8 1 -0.000025950 -0.000013981 -0.000033268 9 1 0.000005416 -0.000045900 -0.000002420 10 1 -0.000004253 -0.000011574 0.000003351 11 6 0.000106003 0.000037416 0.000050281 12 1 0.000012093 -0.000008654 -0.000019396 13 1 0.000024066 0.000025950 0.000005812 14 1 0.000009219 -0.000006827 0.000040105 15 1 0.000182355 0.000314103 0.000338237 16 8 0.002707438 0.002157818 0.002541982 17 1 0.000198657 0.000074924 0.000052259 18 7 -0.001886815 0.000792849 0.000396244 19 8 0.000291383 -0.000413085 -0.000511341 20 1 -0.000052371 -0.000193037 0.000051711 21 1 -0.000234113 0.000059517 -0.000045809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003686945 RMS 0.000943841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904574 -0.419719 0.095676 2 8 0 -0.333359 -0.637385 -1.130619 3 1 0 0.641273 0.944988 0.769276 4 8 0 2.087832 -0.965142 -0.866872 5 1 0 2.325668 -1.836093 -0.546616 6 1 0 0.735682 -0.856879 -1.029204 7 6 0 -2.418568 -0.367777 -0.030846 8 1 0 -2.764240 -1.334927 -0.397264 9 1 0 -2.893898 -0.169731 0.932576 10 1 0 -2.715760 0.400945 -0.745344 11 6 0 -0.436442 -1.373824 1.186838 12 1 0 0.651677 -1.411808 1.222384 13 1 0 -0.822421 -1.079553 2.165641 14 1 0 -0.815166 -2.369959 0.953600 15 1 0 2.228080 -0.030491 0.132043 16 8 0 2.127041 0.707827 0.900648 17 1 0 2.656175 1.466201 0.649037 18 7 0 -0.415941 0.988616 0.516442 19 8 0 -0.563266 1.879084 -0.551621 20 1 0 -0.380794 1.284525 -1.307146 21 1 0 -0.965498 1.368662 1.284974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370206 0.000000 3 H 2.169286 2.657708 0.000000 4 O 3.190373 2.457469 2.901398 0.000000 5 H 3.585124 2.974623 3.507587 0.957959 0.000000 6 H 2.036394 1.096044 2.547581 1.366156 1.928679 7 C 1.520160 2.372822 3.424351 4.622059 4.992970 8 H 2.130483 2.633165 4.261027 4.888751 5.116702 9 H 2.172627 3.321421 3.710350 5.356149 5.675266 10 H 2.158981 2.627242 3.722865 4.995544 5.519042 11 C 1.523188 2.433840 2.590891 3.279742 3.293601 12 H 2.162320 2.665830 2.399979 2.574305 2.472171 13 H 2.174141 3.361551 2.861992 4.204617 4.223643 14 H 2.132479 2.752802 3.625474 3.703381 3.521435 15 H 3.156951 2.919522 1.968650 1.375163 1.931399 16 O 3.333170 3.462543 1.510301 2.434027 2.933522 17 H 4.067165 4.065657 2.084694 2.921032 3.527601 18 N 1.548939 2.315925 1.087902 3.464045 4.077437 19 O 2.412462 2.592433 2.016983 3.900939 4.706220 20 H 2.268634 1.930583 2.339110 3.368821 4.200190 21 H 2.148592 3.202954 1.739873 4.404533 4.945397 6 7 8 9 10 6 H 0.000000 7 C 3.344433 0.000000 8 H 3.588500 1.090472 0.000000 9 H 4.182656 1.092403 1.772842 0.000000 10 H 3.684447 1.090762 1.771089 1.781241 0.000000 11 C 2.559677 2.534504 2.815944 2.748378 3.475402 12 H 2.320485 3.476635 3.781225 3.768003 4.300890 13 H 3.561503 2.806932 3.225580 2.576673 3.774975 14 H 2.937014 2.747502 2.587474 3.026974 3.765179 15 H 2.063653 4.661721 5.187002 5.186030 5.039593 16 O 2.847544 4.763105 5.457293 5.097151 5.124078 17 H 3.449853 5.438634 6.190474 5.793097 5.651261 18 N 2.668541 2.479888 3.427568 2.766804 2.688239 19 O 3.066080 2.960023 3.898458 3.439815 2.618330 20 H 2.430922 2.917459 3.656532 3.667003 2.558985 21 H 3.633520 2.618782 3.657156 2.491900 2.849927 11 12 13 14 15 11 C 0.000000 12 H 1.089361 0.000000 13 H 1.092535 1.781317 0.000000 14 H 1.090924 1.772548 1.770380 0.000000 15 H 3.164935 2.362611 3.813347 3.925483 0.000000 16 O 3.314606 2.602510 3.673453 4.258186 1.070549 17 H 4.233114 3.553825 4.569637 5.182576 1.640315 18 N 2.455804 2.720330 2.676267 3.410354 2.859579 19 O 3.690492 3.931049 4.025445 4.514810 3.450433 20 H 3.645528 3.838584 4.224234 4.319132 3.256801 21 H 2.794774 3.217170 2.605724 3.756287 3.672304 16 17 18 19 20 16 O 0.000000 17 H 0.958344 0.000000 18 N 2.587124 3.111843 0.000000 19 O 3.273939 3.460759 1.398355 0.000000 20 H 3.390600 3.617020 1.847774 0.978578 0.000000 21 H 3.185624 3.678375 1.018376 1.948179 2.658579 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1680987 1.3879910 1.1853679 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5157119282 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.5012757303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.758538172 A.U. after 7 cycles Convg = 0.4827D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217821 -0.000789986 -0.000888865 2 8 0.002112029 0.000447970 0.000893533 3 1 -0.000367716 0.000111656 0.000150595 4 8 -0.003676828 -0.001828122 -0.002614431 5 1 -0.000465269 -0.000228736 -0.000315321 6 1 0.000860764 -0.000069827 0.000112332 7 6 -0.000023163 -0.000345041 -0.000167943 8 1 -0.000024935 -0.000013095 -0.000032656 9 1 0.000005034 -0.000045126 -0.000002626 10 1 -0.000004309 -0.000010749 0.000003928 11 6 0.000103376 0.000038965 0.000052057 12 1 0.000010515 -0.000007911 -0.000014817 13 1 0.000023818 0.000025523 0.000005418 14 1 0.000009606 -0.000007010 0.000039365 15 1 0.000130352 0.000507743 0.000534946 16 8 0.002712778 0.001907320 0.002285622 17 1 0.000191702 0.000069970 0.000049591 18 7 -0.001827186 0.000790273 0.000424799 19 8 0.000293135 -0.000422674 -0.000519640 20 1 -0.000052802 -0.000187183 0.000050651 21 1 -0.000228722 0.000056039 -0.000046537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676828 RMS 0.000923135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000848 Magnitude of corrector gradient = 0.0074262751 Magnitude of analytic gradient = 0.0073271540 Magnitude of difference = 0.0002231832 Angle between gradients (degrees)= 1.5532 Pt118 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04618 NET REACTION COORDINATE UP TO THIS POINT = 0.32192 # OF POINTS ALONG THE PATH = 118 # 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 -0.904372 -0.420421 0.094881 2 8 0 -0.331904 -0.637093 -1.130018 3 1 0 0.637199 0.946161 0.770833 4 8 0 2.085356 -0.966339 -0.868604 5 1 0 2.320806 -1.838507 -0.549886 6 1 0 0.744317 -0.857504 -1.028015 7 6 0 -2.418589 -0.368088 -0.030999 8 1 0 -2.764496 -1.335082 -0.397612 9 1 0 -2.893850 -0.170207 0.932537 10 1 0 -2.715806 0.400817 -0.745312 11 6 0 -0.436354 -1.373785 1.186890 12 1 0 0.651790 -1.411883 1.222252 13 1 0 -0.822204 -1.079289 2.165696 14 1 0 -0.815044 -2.370032 0.954010 15 1 0 2.229463 -0.024777 0.137979 16 8 0 2.128832 0.709063 0.902143 17 1 0 2.658176 1.466953 0.649520 18 7 0 -0.417301 0.989216 0.516767 19 8 0 -0.563072 1.878803 -0.551963 20 1 0 -0.381326 1.282517 -1.306638 21 1 0 -0.967890 1.369276 1.284542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369322 0.000000 3 H 2.168156 2.656894 0.000000 4 O 3.188229 2.453546 2.905610 0.000000 5 H 3.581684 2.969312 3.511866 0.957963 0.000000 6 H 2.042086 1.103285 2.549615 1.354859 1.917365 7 C 1.520341 2.373701 3.421698 4.620066 4.989312 8 H 2.130543 2.634599 4.259209 4.886601 5.112428 9 H 2.173084 3.321999 3.706849 5.354477 5.672163 10 H 2.159085 2.628354 3.720045 4.993543 5.515452 11 C 1.523296 2.433452 2.589936 3.278734 3.291548 12 H 2.162315 2.664794 2.400909 2.573966 2.471455 13 H 2.174658 3.361200 2.859711 4.204003 4.222476 14 H 2.132385 2.753121 3.624873 3.701972 3.518207 15 H 3.159005 2.922900 1.969398 1.385827 1.941936 16 O 3.335826 3.463673 1.516056 2.438116 2.938597 17 H 4.069589 4.066244 2.090523 2.924677 3.532486 18 N 1.549936 2.316047 1.085529 3.465075 4.078111 19 O 2.412742 2.591779 2.015009 3.899906 4.704800 20 H 2.266678 1.928352 2.338037 3.366564 4.197020 21 H 2.149963 3.203138 1.737593 4.406069 4.946768 6 7 8 9 10 6 H 0.000000 7 C 3.352244 0.000000 8 H 3.596840 1.090475 0.000000 9 H 4.189558 1.092443 1.772839 0.000000 10 H 3.692661 1.090777 1.771048 1.781276 0.000000 11 C 2.562487 2.534548 2.816450 2.748196 3.475416 12 H 2.319396 3.476690 3.781649 3.767925 4.300918 13 H 3.564123 2.807085 3.226218 2.576593 3.774972 14 H 2.940710 2.747613 2.588120 3.026735 3.765394 15 H 2.063646 4.663775 5.190701 5.186598 5.041529 16 O 2.845439 4.765505 5.460087 5.099154 5.126367 17 H 3.446749 5.440957 6.193000 5.795289 5.653484 18 N 2.673216 2.479410 3.427503 2.765939 2.687412 19 O 3.069734 2.960214 3.898609 3.440161 2.618414 20 H 2.434008 2.915851 3.654812 3.665663 2.557788 21 H 3.638423 2.617939 3.656636 2.490630 2.848409 11 12 13 14 15 11 C 0.000000 12 H 1.089385 0.000000 13 H 1.092552 1.781394 0.000000 14 H 1.090939 1.772458 1.770383 0.000000 15 H 3.166483 2.364056 3.812650 3.928759 0.000000 16 O 3.316552 2.604330 3.674695 4.260273 1.064234 17 H 4.234935 3.555461 4.571124 5.184441 1.634236 18 N 2.456258 2.721386 2.676121 3.410854 2.859549 19 O 3.690393 3.930947 4.025312 4.514870 3.449331 20 H 3.643714 3.836979 4.222512 4.317379 3.257631 21 H 2.795792 3.219020 2.606363 3.756999 3.671655 16 17 18 19 20 16 O 0.000000 17 H 0.958343 0.000000 18 N 2.590326 3.115191 0.000000 19 O 3.275524 3.462603 1.398142 0.000000 20 H 3.392412 3.619274 1.847195 0.978837 0.000000 21 H 3.189325 3.682545 1.018367 1.948396 2.658156 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1665749 1.3878734 1.1852426 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.4709230181 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.4564905592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.758648818 A.U. after 9 cycles Convg = 0.7309D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251564 -0.000865179 -0.001009121 2 8 0.002171064 0.000529262 0.000989965 3 1 -0.000345640 0.000126054 0.000178027 4 8 -0.004136398 -0.001941704 -0.002837030 5 1 -0.000519741 -0.000244155 -0.000348229 6 1 0.001173129 -0.000125419 0.000132759 7 6 -0.000028347 -0.000387402 -0.000186325 8 1 -0.000027395 -0.000017035 -0.000036989 9 1 0.000002503 -0.000050732 -0.000004099 10 1 -0.000004468 -0.000014687 0.000001933 11 6 0.000105008 0.000048024 0.000066567 12 1 0.000009605 -0.000007696 -0.000006269 13 1 0.000020348 0.000027161 0.000006138 14 1 0.000013990 -0.000008681 0.000043942 15 1 0.000190588 0.000324622 0.000346522 16 8 0.002866537 0.002268367 0.002692199 17 1 0.000203225 0.000085164 0.000058024 18 7 -0.001970606 0.000865455 0.000464353 19 8 0.000329917 -0.000459401 -0.000562391 20 1 -0.000053838 -0.000217597 0.000059243 21 1 -0.000251047 0.000065580 -0.000049217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136398 RMS 0.001019681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904368 -0.420419 0.094868 2 8 0 -0.331908 -0.637091 -1.130014 3 1 0 0.637398 0.946191 0.770895 4 8 0 2.085332 -0.966320 -0.868596 5 1 0 2.320641 -1.838564 -0.549980 6 1 0 0.744858 -0.857569 -1.028004 7 6 0 -2.418591 -0.368091 -0.030998 8 1 0 -2.764507 -1.335082 -0.397624 9 1 0 -2.893859 -0.170223 0.932538 10 1 0 -2.715806 0.400815 -0.745311 11 6 0 -0.436355 -1.373785 1.186890 12 1 0 0.651786 -1.411878 1.222297 13 1 0 -0.822205 -1.079284 2.165698 14 1 0 -0.815038 -2.370039 0.954026 15 1 0 2.229546 -0.025483 0.137297 16 8 0 2.128814 0.709100 0.902177 17 1 0 2.658184 1.466986 0.649572 18 7 0 -0.417297 0.989218 0.516776 19 8 0 -0.563067 1.878800 -0.551968 20 1 0 -0.381346 1.282436 -1.306602 21 1 0 -0.967950 1.369284 1.284507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369304 0.000000 3 H 2.168335 2.657026 0.000000 4 O 3.188194 2.453524 2.905537 0.000000 5 H 3.581571 2.969174 3.511820 0.957964 0.000000 6 H 2.042520 1.103830 2.549732 1.354293 1.916756 7 C 1.520346 2.373698 3.421906 4.620041 4.989184 8 H 2.130557 2.634602 4.259413 4.886588 5.112283 9 H 2.173100 3.322000 3.707059 5.354457 5.672058 10 H 2.159082 2.628348 3.720254 4.993514 5.515321 11 C 1.523304 2.433449 2.590036 3.278713 3.291469 12 H 2.162337 2.664829 2.400929 2.573987 2.471458 13 H 2.174670 3.361196 2.859801 4.203983 4.222428 14 H 2.132405 2.753134 3.624981 3.701963 3.518094 15 H 3.158985 2.922530 1.969906 1.384844 1.941111 16 O 3.335829 3.463695 1.515840 2.438147 2.938732 17 H 4.069616 4.066290 2.090341 2.924718 3.532636 18 N 1.549942 2.316050 1.085730 3.465045 4.078066 19 O 2.412735 2.591771 2.015153 3.899869 4.704739 20 H 2.266580 1.928266 2.338138 3.366490 4.196886 21 H 2.149958 3.203123 1.737799 4.406067 4.946762 6 7 8 9 10 6 H 0.000000 7 C 3.352763 0.000000 8 H 3.597365 1.090479 0.000000 9 H 4.190040 1.092444 1.772840 0.000000 10 H 3.693188 1.090778 1.771044 1.781282 0.000000 11 C 2.562713 2.534547 2.816465 2.748196 3.475414 12 H 2.319434 3.476702 3.781679 3.767926 4.300931 13 H 3.564347 2.807083 3.226234 2.576592 3.774968 14 H 2.940967 2.747626 2.588151 3.026739 3.765408 15 H 2.062666 4.663784 5.190544 5.186775 5.041550 16 O 2.845238 4.765506 5.460106 5.099155 5.126363 17 H 3.446539 5.440986 6.193043 5.795318 5.653511 18 N 2.673494 2.479420 3.427520 2.765958 2.687420 19 O 3.070014 2.960220 3.898615 3.440182 2.618417 20 H 2.434250 2.915780 3.654737 3.665609 2.557735 21 H 3.638720 2.617898 3.656608 2.490601 2.848349 11 12 13 14 15 11 C 0.000000 12 H 1.089384 0.000000 13 H 1.092554 1.781369 0.000000 14 H 1.090939 1.772460 1.770381 0.000000 15 H 3.166480 2.364031 3.812884 3.928547 0.000000 16 O 3.316559 2.604349 3.674686 4.260288 1.065270 17 H 4.234958 3.555489 4.571131 5.184470 1.635121 18 N 2.456257 2.721389 2.676115 3.410864 2.859964 19 O 3.690392 3.930960 4.025310 4.514880 3.449647 20 H 3.643630 3.836928 4.222433 4.317303 3.257645 21 H 2.795809 3.219049 2.606381 3.757012 3.672253 16 17 18 19 20 16 O 0.000000 17 H 0.958349 0.000000 18 N 2.590305 3.115202 0.000000 19 O 3.275509 3.462621 1.398148 0.000000 20 H 3.392391 3.619311 1.847153 0.978848 0.000000 21 H 3.189352 3.682599 1.018371 1.948378 2.658099 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1665634 1.3878778 1.1852464 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.4674617347 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.4530297406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.758649419 A.U. after 7 cycles Convg = 0.4663D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260763 -0.000862387 -0.001017688 2 8 0.002296406 0.000504635 0.000999108 3 1 -0.000376656 0.000122190 0.000162678 4 8 -0.004143172 -0.001896049 -0.002802692 5 1 -0.000513241 -0.000242884 -0.000342226 6 1 0.001063230 -0.000095722 0.000126927 7 6 -0.000032100 -0.000390025 -0.000183876 8 1 -0.000026223 -0.000015993 -0.000036225 9 1 0.000001566 -0.000049817 -0.000004115 10 1 -0.000004351 -0.000013806 0.000002631 11 6 0.000100316 0.000049629 0.000069301 12 1 0.000009760 -0.000006199 -0.000002284 13 1 0.000020229 0.000026515 0.000006185 14 1 0.000013989 -0.000008752 0.000043106 15 1 0.000140503 0.000516723 0.000542031 16 8 0.002880403 0.002034198 0.002449995 17 1 0.000196846 0.000079578 0.000056304 18 7 -0.001920608 0.000868985 0.000493915 19 8 0.000332654 -0.000470338 -0.000571815 20 1 -0.000055062 -0.000212478 0.000059151 21 1 -0.000245252 0.000061996 -0.000050410 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143172 RMS 0.001004053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000506 Magnitude of corrector gradient = 0.0080904065 Magnitude of analytic gradient = 0.0079694259 Magnitude of difference = 0.0002571083 Angle between gradients (degrees)= 1.6189 Pt119 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04618 NET REACTION COORDINATE UP TO THIS POINT = 0.36810 # OF POINTS ALONG THE PATH = 119 # 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 -0.904148 -0.421118 0.094034 2 8 0 -0.330454 -0.636796 -1.129400 3 1 0 0.633596 0.947351 0.772431 4 8 0 2.082795 -0.967449 -0.870287 5 1 0 2.315732 -1.840903 -0.553232 6 1 0 0.754538 -0.858343 -1.026783 7 6 0 -2.418618 -0.368407 -0.031146 8 1 0 -2.764753 -1.335249 -0.397972 9 1 0 -2.893852 -0.170699 0.932490 10 1 0 -2.715849 0.400671 -0.745292 11 6 0 -0.436281 -1.373742 1.186953 12 1 0 0.651880 -1.411932 1.222299 13 1 0 -0.822043 -1.079036 2.165757 14 1 0 -0.814888 -2.370122 0.954434 15 1 0 2.230907 -0.020130 0.142836 16 8 0 2.130538 0.710298 0.903632 17 1 0 2.660059 1.467763 0.650084 18 7 0 -0.418597 0.989818 0.517120 19 8 0 -0.562865 1.878516 -0.552310 20 1 0 -0.381866 1.280355 -1.306050 21 1 0 -0.970283 1.369903 1.284081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368369 0.000000 3 H 2.167391 2.656290 0.000000 4 O 3.185941 2.449539 2.909494 0.000000 5 H 3.578039 2.963805 3.515866 0.957969 0.000000 6 H 2.049057 1.112124 2.551926 1.341888 1.904468 7 C 1.520549 2.374579 3.419498 4.617979 4.985467 8 H 2.130624 2.636027 4.257803 4.884371 5.107946 9 H 2.173624 3.322597 3.703855 5.352741 5.668925 10 H 2.159182 2.629446 3.717677 4.991429 5.511655 11 C 1.523437 2.433060 2.589196 3.277660 3.289385 12 H 2.162387 2.663889 2.401859 2.573713 2.470815 13 H 2.175232 3.360848 2.857707 4.203344 4.221253 14 H 2.132339 2.753445 3.624480 3.700495 3.514813 15 H 3.160972 2.925651 1.970739 1.394908 1.951133 16 O 3.338393 3.464731 1.521263 2.442110 2.943701 17 H 4.071932 4.066804 2.095793 2.928313 3.537484 18 N 1.550968 2.316176 1.083558 3.465942 4.078626 19 O 2.412997 2.591108 2.013338 3.898737 4.703232 20 H 2.264515 1.925959 2.337122 3.364085 4.193569 21 H 2.151358 3.203297 1.735732 4.407471 4.948018 6 7 8 9 10 6 H 0.000000 7 C 3.361584 0.000000 8 H 3.606695 1.090484 0.000000 9 H 4.197899 1.092488 1.772843 0.000000 10 H 3.702423 1.090794 1.771000 1.781320 0.000000 11 C 2.565991 2.534585 2.816958 2.748039 3.475419 12 H 2.318484 3.476785 3.782135 3.767873 4.300993 13 H 3.567440 2.807210 3.226837 2.576512 3.774949 14 H 2.945131 2.747760 2.588810 3.026555 3.765636 15 H 2.061620 4.665796 5.194096 5.187426 5.043435 16 O 2.842624 4.767833 5.462812 5.101126 5.128575 17 H 3.442914 5.443211 6.195473 5.797434 5.655629 18 N 2.678727 2.479003 3.427503 2.765180 2.686660 19 O 3.074259 2.960421 3.898771 3.440554 2.618512 20 H 2.437916 2.914131 3.652964 3.664246 2.556515 21 H 3.644198 2.617101 3.656128 2.489415 2.846886 11 12 13 14 15 11 C 0.000000 12 H 1.089405 0.000000 13 H 1.092576 1.781399 0.000000 14 H 1.090955 1.772369 1.770384 0.000000 15 H 3.168018 2.365519 3.812349 3.931670 0.000000 16 O 3.318441 2.606115 3.675924 4.262289 1.059438 17 H 4.236708 3.557084 4.572580 5.186256 1.629508 18 N 2.456706 2.722426 2.675992 3.411377 2.860063 19 O 3.690290 3.930889 4.025193 4.514944 3.448659 20 H 3.641738 3.835309 4.220656 4.315470 3.258392 21 H 2.796815 3.220844 2.607034 3.757739 3.671819 16 17 18 19 20 16 O 0.000000 17 H 0.958348 0.000000 18 N 2.593379 3.118370 0.000000 19 O 3.277029 3.464349 1.397954 0.000000 20 H 3.394088 3.621449 1.846540 0.979123 0.000000 21 H 3.192947 3.686586 1.018358 1.948592 2.657637 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1650898 1.3877969 1.1851514 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.4249445310 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.4105168325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.758772166 A.U. after 9 cycles Convg = 0.7539D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305332 -0.000950666 -0.001171729 2 8 0.002349707 0.000596204 0.001110206 3 1 -0.000359921 0.000138956 0.000188720 4 8 -0.004657423 -0.002005315 -0.003042290 5 1 -0.000572240 -0.000260101 -0.000377564 6 1 0.001452445 -0.000161711 0.000150023 7 6 -0.000040569 -0.000427131 -0.000192042 8 1 -0.000028967 -0.000019818 -0.000040211 9 1 -0.000002093 -0.000054930 -0.000004924 10 1 -0.000004256 -0.000017628 0.000001301 11 6 0.000093783 0.000058417 0.000089463 12 1 0.000005572 -0.000009014 0.000011258 13 1 0.000014970 0.000027672 0.000007082 14 1 0.000018394 -0.000010412 0.000047452 15 1 0.000204903 0.000356379 0.000373797 16 8 0.003009624 0.002378857 0.002839351 17 1 0.000208028 0.000095544 0.000065263 18 7 -0.002046815 0.000952853 0.000541417 19 8 0.000374069 -0.000511577 -0.000614507 20 1 -0.000058408 -0.000249215 0.000069418 21 1 -0.000266136 0.000072636 -0.000051484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657423 RMS 0.001105845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904143 -0.421114 0.094022 2 8 0 -0.330474 -0.636794 -1.129400 3 1 0 0.633784 0.947379 0.772474 4 8 0 2.082787 -0.967424 -0.870269 5 1 0 2.315604 -1.840942 -0.553302 6 1 0 0.755210 -0.858431 -1.026772 7 6 0 -2.418621 -0.368406 -0.031141 8 1 0 -2.764760 -1.335247 -0.397980 9 1 0 -2.893866 -0.170709 0.932495 10 1 0 -2.715848 0.400671 -0.745289 11 6 0 -0.436285 -1.373742 1.186954 12 1 0 0.651871 -1.411937 1.222353 13 1 0 -0.822050 -1.079035 2.165760 14 1 0 -0.814885 -2.370128 0.954445 15 1 0 2.230995 -0.020747 0.142230 16 8 0 2.130504 0.710320 0.903648 17 1 0 2.660053 1.467784 0.650128 18 7 0 -0.418580 0.989817 0.517125 19 8 0 -0.562862 1.878515 -0.552311 20 1 0 -0.381886 1.280276 -1.306014 21 1 0 -0.970315 1.369908 1.284055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368348 0.000000 3 H 2.167553 2.656411 0.000000 4 O 3.185916 2.449549 2.909412 0.000000 5 H 3.577948 2.963713 3.515812 0.957970 0.000000 6 H 2.049605 1.112819 2.552053 1.341205 1.903767 7 C 1.520555 2.374566 3.419687 4.617968 4.985369 8 H 2.130634 2.636012 4.257985 4.884369 5.107833 9 H 2.173645 3.322592 3.704057 5.352736 5.668849 10 H 2.159177 2.629426 3.717865 4.991412 5.511551 11 C 1.523447 2.433060 2.589293 3.277649 3.289325 12 H 2.162415 2.663942 2.401893 2.573748 2.470831 13 H 2.175246 3.360848 2.857805 4.203333 4.221217 14 H 2.132358 2.753454 3.624583 3.700495 3.514726 15 H 3.160966 2.925351 1.971182 1.394029 1.950393 16 O 3.338371 3.464739 1.521044 2.442106 2.943791 17 H 4.071938 4.066844 2.095604 2.928324 3.537592 18 N 1.550972 2.316176 1.083731 3.465904 4.078575 19 O 2.412988 2.591102 2.013462 3.898707 4.703183 20 H 2.264417 1.925875 2.337203 3.364022 4.193451 21 H 2.151353 3.203282 1.735909 4.407456 4.948000 6 7 8 9 10 6 H 0.000000 7 C 3.362233 0.000000 8 H 3.607343 1.090488 0.000000 9 H 4.198505 1.092490 1.772845 0.000000 10 H 3.703082 1.090794 1.770996 1.781326 0.000000 11 C 2.566279 2.534583 2.816965 2.748043 3.475415 12 H 2.318536 3.476798 3.782159 3.767879 4.301010 13 H 3.567727 2.807206 3.226844 2.576513 3.774944 14 H 2.945445 2.747770 2.588831 3.026564 3.765645 15 H 2.060636 4.665818 5.193968 5.187601 5.043465 16 O 2.842347 4.767811 5.462801 5.101112 5.128548 17 H 3.442629 5.443221 6.195491 5.797448 5.655637 18 N 2.679071 2.479018 3.427521 2.765211 2.686675 19 O 3.074622 2.960424 3.898774 3.440573 2.618513 20 H 2.438244 2.914060 3.652886 3.664195 2.556461 21 H 3.644565 2.617072 3.656110 2.489407 2.846848 11 12 13 14 15 11 C 0.000000 12 H 1.089401 0.000000 13 H 1.092579 1.781371 0.000000 14 H 1.090955 1.772364 1.770383 0.000000 15 H 3.168031 2.365525 3.812575 3.931497 0.000000 16 O 3.318431 2.606128 3.675907 4.262283 1.060337 17 H 4.236715 3.557110 4.572578 5.186267 1.630269 18 N 2.456704 2.722431 2.675992 3.411384 2.860425 19 O 3.690290 3.930913 4.025194 4.514952 3.448945 20 H 3.641656 3.835271 4.220581 4.315393 3.258408 21 H 2.796826 3.220863 2.607050 3.757749 3.672339 16 17 18 19 20 16 O 0.000000 17 H 0.958356 0.000000 18 N 2.593328 3.118352 0.000000 19 O 3.276998 3.464352 1.397961 0.000000 20 H 3.394048 3.621470 1.846497 0.979137 0.000000 21 H 3.192937 3.686599 1.018363 1.948574 2.657582 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1650906 1.3878027 1.1851564 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.4218861368 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.4074589716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.758772853 A.U. after 7 cycles Convg = 0.4637D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316865 -0.000953323 -0.001191505 2 8 0.002488297 0.000570915 0.001124736 3 1 -0.000391392 0.000133627 0.000174562 4 8 -0.004682154 -0.001969366 -0.003021719 5 1 -0.000568602 -0.000259643 -0.000373674 6 1 0.001350933 -0.000132521 0.000146097 7 6 -0.000046010 -0.000428736 -0.000186336 8 1 -0.000027638 -0.000018399 -0.000039269 9 1 -0.000003851 -0.000053890 -0.000004713 10 1 -0.000004183 -0.000016565 0.000001886 11 6 0.000087017 0.000060285 0.000093074 12 1 0.000007623 -0.000006841 0.000014808 13 1 0.000014865 0.000026749 0.000007610 14 1 0.000017995 -0.000010562 0.000046631 15 1 0.000157020 0.000542648 0.000563993 16 8 0.003032083 0.002164328 0.002614558 17 1 0.000201851 0.000089385 0.000064808 18 7 -0.002008163 0.000961537 0.000571487 19 8 0.000378098 -0.000523197 -0.000624402 20 1 -0.000060433 -0.000245605 0.000070379 21 1 -0.000260221 0.000069175 -0.000053012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682154 RMS 0.001095648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000005 Magnitude of corrector gradient = 0.0088434693 Magnitude of analytic gradient = 0.0086964342 Magnitude of difference = 0.0002962536 Angle between gradients (degrees)= 1.6804 Pt120 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04618 NET REACTION COORDINATE UP TO THIS POINT = 0.41428 # OF POINTS ALONG THE PATH = 120 # 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 -0.903904 -0.421807 0.093144 2 8 0 -0.329052 -0.636499 -1.128781 3 1 0 0.630244 0.948514 0.773955 4 8 0 2.080226 -0.968471 -0.871899 5 1 0 2.310698 -1.843189 -0.556509 6 1 0 0.766252 -0.859397 -1.025514 7 6 0 -2.418657 -0.368712 -0.031270 8 1 0 -2.764995 -1.335413 -0.398315 9 1 0 -2.893910 -0.171168 0.932449 10 1 0 -2.715885 0.400522 -0.745275 11 6 0 -0.436230 -1.373695 1.187028 12 1 0 0.651936 -1.411992 1.222505 13 1 0 -0.821952 -1.078813 2.165828 14 1 0 -0.814719 -2.370218 0.954840 15 1 0 2.232363 -0.015657 0.147455 16 8 0 2.132121 0.711460 0.905032 17 1 0 2.661780 1.468563 0.650670 18 7 0 -0.419795 0.990412 0.517481 19 8 0 -0.562657 1.878232 -0.552644 20 1 0 -0.382414 1.278112 -1.305413 21 1 0 -0.972535 1.370526 1.283653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367350 0.000000 3 H 2.166770 2.655733 0.000000 4 O 3.183580 2.445570 2.913094 0.000000 5 H 3.574359 2.958357 3.519611 0.957977 0.000000 6 H 2.057256 1.122514 2.554433 1.327412 1.890271 7 C 1.520781 2.375434 3.417495 4.615876 4.981642 8 H 2.130696 2.637400 4.256546 4.882120 5.103481 9 H 2.174254 3.323206 3.701145 5.351018 5.665739 10 H 2.159270 2.630487 3.715500 4.989274 5.507850 11 C 1.523612 2.432676 2.588562 3.276574 3.287242 12 H 2.162536 2.663132 2.402843 2.573569 2.470286 13 H 2.175866 3.360511 2.855913 4.202689 4.220057 14 H 2.132318 2.753749 3.624172 3.698997 3.511434 15 H 3.162922 2.928322 1.972032 1.403597 1.959994 16 O 3.340794 3.465654 1.526109 2.445884 2.948597 17 H 4.074118 4.067286 2.100664 2.931819 3.542350 18 N 1.552027 2.316301 1.081719 3.466656 4.079012 19 O 2.413229 2.590440 2.011779 3.897496 4.701612 20 H 2.262220 1.923482 2.336211 3.361498 4.190016 21 H 2.152784 3.203444 1.734009 4.408703 4.949119 6 7 8 9 10 6 H 0.000000 7 C 3.372379 0.000000 8 H 3.617965 1.090497 0.000000 9 H 4.207620 1.092540 1.772857 0.000000 10 H 3.713652 1.090811 1.770950 1.781370 0.000000 11 C 2.570177 2.534612 2.817432 2.747922 3.475409 12 H 2.317762 3.476913 3.782636 3.767864 4.301114 13 H 3.571442 2.807303 3.227396 2.576442 3.774908 14 H 2.950230 2.747919 2.589484 3.026443 3.765876 15 H 2.058454 4.667823 5.197423 5.188359 5.045328 16 O 2.839049 4.770012 5.465358 5.103016 5.130629 17 H 3.438317 5.445316 6.197785 5.799467 5.657620 18 N 2.685021 2.478668 3.427551 2.764546 2.685992 19 O 3.079646 2.960629 3.898926 3.440971 2.618611 20 H 2.442688 2.912346 3.651032 3.662793 2.555192 21 H 3.650779 2.616341 3.655685 2.488342 2.845475 11 12 13 14 15 11 C 0.000000 12 H 1.089417 0.000000 13 H 1.092605 1.781351 0.000000 14 H 1.090973 1.772264 1.770387 0.000000 15 H 3.169601 2.367115 3.812213 3.934531 0.000000 16 O 3.320214 2.607831 3.677122 4.264163 1.054832 17 H 4.238370 3.558661 4.573972 5.187949 1.624972 18 N 2.457147 2.723456 2.675906 3.411904 2.860601 19 O 3.690186 3.930899 4.025101 4.515017 3.448056 20 H 3.639676 3.833655 4.218744 4.313461 3.259098 21 H 2.797804 3.222584 2.607713 3.758482 3.672032 16 17 18 19 20 16 O 0.000000 17 H 0.958356 0.000000 18 N 2.596206 3.121294 0.000000 19 O 3.278415 3.465947 1.397784 0.000000 20 H 3.395592 3.623486 1.845836 0.979434 0.000000 21 H 3.196343 3.690328 1.018345 1.948783 2.657074 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1636883 1.3877601 1.1850926 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3822449671 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.3678228205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.758911832 A.U. after 9 cycles Convg = 0.8003D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 8.91D-02 5.73D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 8.57D-03 1.67D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 1.82D-04 2.34D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.37D-06 1.86D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 7.49D-09 1.08D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 4.47D-11 8.25D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 312 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382433 -0.001065120 -0.001400578 2 8 0.002544569 0.000688713 0.001263904 3 1 -0.000383609 0.000150614 0.000197365 4 8 -0.005280240 -0.002072131 -0.003284836 5 1 -0.000639451 -0.000279923 -0.000413298 6 1 0.001846148 -0.000213435 0.000172778 7 6 -0.000050234 -0.000455370 -0.000176922 8 1 -0.000034642 -0.000026045 -0.000044527 9 1 -0.000012508 -0.000057909 -0.000002500 10 1 -0.000005592 -0.000015898 -0.000002734 11 6 0.000077034 0.000059649 0.000124896 12 1 0.000004298 -0.000014419 0.000034780 13 1 0.000001844 0.000024920 0.000019899 14 1 0.000022427 -0.000013339 0.000047079 15 1 0.000222646 0.000407906 0.000418203 16 8 0.003127892 0.002491317 0.002977182 17 1 0.000213424 0.000110793 0.000075645 18 7 -0.002126788 0.001064948 0.000635535 19 8 0.000435067 -0.000579052 -0.000675039 20 1 -0.000063154 -0.000290681 0.000081447 21 1 -0.000281566 0.000084464 -0.000048281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280240 RMS 0.001207893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903899 -0.421800 0.093131 2 8 0 -0.329108 -0.636492 -1.128785 3 1 0 0.630431 0.948510 0.773934 4 8 0 2.080235 -0.968435 -0.871867 5 1 0 2.310692 -1.843160 -0.556489 6 1 0 0.767200 -0.859565 -1.025500 7 6 0 -2.418658 -0.368705 -0.031260 8 1 0 -2.765002 -1.335413 -0.398313 9 1 0 -2.893937 -0.171160 0.932456 10 1 0 -2.715882 0.400529 -0.745279 11 6 0 -0.436235 -1.373699 1.187032 12 1 0 0.651927 -1.412008 1.222569 13 1 0 -0.821978 -1.078836 2.165848 14 1 0 -0.814716 -2.370223 0.954825 15 1 0 2.232388 -0.016107 0.146991 16 8 0 2.132066 0.711446 0.905010 17 1 0 2.661724 1.468571 0.650686 18 7 0 -0.419759 0.990407 0.517484 19 8 0 -0.562654 1.878233 -0.552642 20 1 0 -0.382403 1.278074 -1.305394 21 1 0 -0.972494 1.370531 1.283657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367317 0.000000 3 H 2.166889 2.655802 0.000000 4 O 3.183565 2.445635 2.912948 0.000000 5 H 3.574334 2.958397 3.519477 0.957976 0.000000 6 H 2.058044 1.123531 2.554566 1.326468 1.889391 7 C 1.520785 2.375392 3.417650 4.615879 4.981630 8 H 2.130706 2.637357 4.256692 4.882135 5.103478 9 H 2.174291 3.323190 3.701346 5.351039 5.665748 10 H 2.159268 2.630433 3.715656 4.989271 5.507833 11 C 1.523627 2.432685 2.588644 3.276571 3.287227 12 H 2.162576 2.663216 2.402869 2.573613 2.470312 13 H 2.175905 3.360535 2.856054 4.202706 4.220062 14 H 2.132328 2.753737 3.624245 3.698993 3.511415 15 H 3.162875 2.928096 1.972260 1.402908 1.959372 16 O 3.340730 3.465637 1.525873 2.445808 2.948542 17 H 4.074068 4.067294 2.100430 2.931773 3.542323 18 N 1.552029 2.316294 1.081859 3.466601 4.078955 19 O 2.413218 2.590430 2.011875 3.897471 4.701584 20 H 2.262168 1.923433 2.336247 3.361449 4.189955 21 H 2.152790 3.203429 1.734153 4.408650 4.949066 6 7 8 9 10 6 H 0.000000 7 C 3.373300 0.000000 8 H 3.618873 1.090507 0.000000 9 H 4.208494 1.092549 1.772866 0.000000 10 H 3.714596 1.090819 1.770958 1.781384 0.000000 11 C 2.570581 2.534611 2.817435 2.747947 3.475414 12 H 2.317821 3.476933 3.782661 3.767893 4.301145 13 H 3.571872 2.807305 3.227397 2.576460 3.774925 14 H 2.950632 2.747921 2.589484 3.026473 3.765880 15 H 2.057409 4.667797 5.197290 5.188468 5.045305 16 O 2.838628 4.769950 5.465305 5.102986 5.130568 17 H 3.437883 5.445265 6.197747 5.799438 5.657568 18 N 2.685529 2.478690 3.427577 2.764598 2.686021 19 O 3.080202 2.960628 3.898932 3.440990 2.618608 20 H 2.443242 2.912324 3.651011 3.662794 2.555178 21 H 3.651311 2.616360 3.655713 2.488393 2.845503 11 12 13 14 15 11 C 0.000000 12 H 1.089415 0.000000 13 H 1.092622 1.781340 0.000000 14 H 1.090976 1.772259 1.770398 0.000000 15 H 3.169588 2.367121 3.812391 3.934374 0.000000 16 O 3.320171 2.607818 3.677118 4.264117 1.055458 17 H 4.238338 3.558661 4.573967 5.187916 1.625517 18 N 2.457145 2.723463 2.675940 3.411904 2.860807 19 O 3.690191 3.930937 4.025133 4.515016 3.448227 20 H 3.639641 3.833664 4.218741 4.313416 3.259058 21 H 2.797804 3.222576 2.607741 3.758492 3.672334 16 17 18 19 20 16 O 0.000000 17 H 0.958361 0.000000 18 N 2.596114 3.121204 0.000000 19 O 3.278362 3.465895 1.397792 0.000000 20 H 3.395514 3.623430 1.845814 0.979447 0.000000 21 H 3.196257 3.690231 1.018348 1.948775 2.657055 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1637142 1.3877696 1.1851010 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3801165354 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.3656950526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.758912736 A.U. after 7 cycles Convg = 0.4938D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386033 -0.001075494 -0.001439613 2 8 0.002704948 0.000648381 0.001284008 3 1 -0.000423624 0.000147867 0.000190811 4 8 -0.005328886 -0.002073922 -0.003310147 5 1 -0.000639401 -0.000284461 -0.000414333 6 1 0.001754250 -0.000184858 0.000172099 7 6 -0.000077316 -0.000457471 -0.000167688 8 1 -0.000027861 -0.000016477 -0.000040463 9 1 -0.000011068 -0.000057950 -0.000006899 10 1 -0.000002386 -0.000022815 0.000004765 11 6 0.000058433 0.000073082 0.000129540 12 1 0.000001402 -0.000010013 0.000038457 13 1 0.000011000 0.000023793 0.000002664 14 1 0.000022470 -0.000012054 0.000051439 15 1 0.000198168 0.000563906 0.000574049 16 8 0.003181887 0.002355935 0.002843374 17 1 0.000209962 0.000100316 0.000074407 18 7 -0.002102099 0.001074549 0.000653655 19 8 0.000430278 -0.000574441 -0.000673481 20 1 -0.000070698 -0.000298067 0.000087412 21 1 -0.000275493 0.000080195 -0.000054054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328886 RMS 0.001211081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0096084818 Magnitude of analytic gradient = 0.0096126535 Magnitude of difference = 0.0000648119 Angle between gradients (degrees)= 0.3856 Pt121 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04615 NET REACTION COORDINATE UP TO THIS POINT = 0.46042 # OF POINTS ALONG THE PATH = 121 # 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 -0.903649 -0.422483 0.092206 2 8 0 -0.327745 -0.636207 -1.128171 3 1 0 0.627132 0.949630 0.775381 4 8 0 2.077702 -0.969403 -0.873432 5 1 0 2.305747 -1.845372 -0.559698 6 1 0 0.779709 -0.860727 -1.024211 7 6 0 -2.418712 -0.368990 -0.031357 8 1 0 -2.765225 -1.335560 -0.398628 9 1 0 -2.894031 -0.171600 0.932428 10 1 0 -2.715921 0.400379 -0.745253 11 6 0 -0.436208 -1.373648 1.187110 12 1 0 0.651950 -1.412076 1.222875 13 1 0 -0.821927 -1.078621 2.165907 14 1 0 -0.814554 -2.370319 0.955232 15 1 0 2.233869 -0.011569 0.151623 16 8 0 2.133558 0.712551 0.906345 17 1 0 2.663340 1.469343 0.651279 18 7 0 -0.420883 0.990990 0.517843 19 8 0 -0.562450 1.877959 -0.552959 20 1 0 -0.383009 1.275769 -1.304715 21 1 0 -0.974605 1.371137 1.283267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366258 0.000000 3 H 2.166267 2.655217 0.000000 4 O 3.181200 2.441738 2.916406 0.000000 5 H 3.570687 2.953052 3.523097 0.957995 0.000000 6 H 2.066914 1.134756 2.557186 1.311233 1.874590 7 C 1.521034 2.376247 3.415662 4.613819 4.977886 8 H 2.130749 2.638681 4.255405 4.879903 5.099079 9 H 2.174980 3.323815 3.698704 5.349369 5.662653 10 H 2.159345 2.631448 3.713490 4.987139 5.504086 11 C 1.523822 2.432305 2.588018 3.275514 3.285145 12 H 2.162775 2.662554 2.403856 2.573565 2.469890 13 H 2.176565 3.360193 2.854319 4.202066 4.218907 14 H 2.132327 2.754033 3.623930 3.697530 3.508114 15 H 3.164869 2.930854 1.973468 1.411586 1.968242 16 O 3.343015 3.466470 1.530580 2.449428 2.953287 17 H 4.076147 4.067723 2.105147 2.935166 3.547066 18 N 1.553105 2.316420 1.079987 3.467234 4.079283 19 O 2.413439 2.589784 2.010320 3.896226 4.699977 20 H 2.259759 1.920904 2.335283 3.358854 4.186404 21 H 2.154237 3.203575 1.732391 4.409769 4.950066 6 7 8 9 10 6 H 0.000000 7 C 3.384887 0.000000 8 H 3.630892 1.090512 0.000000 9 H 4.218968 1.092599 1.772880 0.000000 10 H 3.726611 1.090829 1.770893 1.781431 0.000000 11 C 2.575166 2.534625 2.817860 2.747849 3.475383 12 H 2.317262 3.477081 3.783148 3.767907 4.301288 13 H 3.576250 2.807360 3.227889 2.576388 3.774852 14 H 2.956136 2.748090 2.590131 3.026402 3.766113 15 H 2.053834 4.669875 5.200641 5.189472 5.047227 16 O 2.834635 4.772020 5.467704 5.104807 5.132512 17 H 3.432864 5.447266 6.199927 5.801388 5.659455 18 N 2.692249 2.478404 3.427636 2.764047 2.685411 19 O 3.086076 2.960837 3.899069 3.441414 2.618713 20 H 2.448512 2.910457 3.648971 3.661272 2.553778 21 H 3.658318 2.615669 3.655311 2.487433 2.844196 11 12 13 14 15 11 C 0.000000 12 H 1.089423 0.000000 13 H 1.092641 1.781239 0.000000 14 H 1.090993 1.772144 1.770388 0.000000 15 H 3.171246 2.368854 3.812325 3.937305 0.000000 16 O 3.321860 2.609482 3.678272 4.265893 1.050722 17 H 4.239919 3.560196 4.575293 5.189522 1.620865 18 N 2.457573 2.724476 2.675863 3.412431 2.861284 19 O 3.690085 3.930990 4.025037 4.515092 3.447629 20 H 3.637504 3.832019 4.216755 4.311328 3.259786 21 H 2.798743 3.224222 2.608386 3.759218 3.672437 16 17 18 19 20 16 O 0.000000 17 H 0.958364 0.000000 18 N 2.598775 3.123949 0.000000 19 O 3.279665 3.467401 1.397630 0.000000 20 H 3.396926 3.625413 1.845061 0.979780 0.000000 21 H 3.199450 3.693737 1.018329 1.948965 2.656451 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1623736 1.3877491 1.1850546 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3413687424 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.3269531532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759074003 A.U. after 9 cycles Convg = 0.8418D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458879 -0.001211902 -0.001707410 2 8 0.002699109 0.000786581 0.001443156 3 1 -0.000412368 0.000161300 0.000211130 4 8 -0.005956301 -0.002203376 -0.003611084 5 1 -0.000714156 -0.000294972 -0.000460532 6 1 0.002370715 -0.000292815 0.000207825 7 6 -0.000098050 -0.000483848 -0.000144264 8 1 -0.000033587 -0.000022899 -0.000044049 9 1 -0.000021705 -0.000060579 -0.000002959 10 1 -0.000004366 -0.000021599 0.000002084 11 6 0.000032311 0.000081950 0.000158686 12 1 -0.000002362 -0.000015348 0.000060676 13 1 -0.000001895 0.000025096 0.000013832 14 1 0.000025171 -0.000014822 0.000054169 15 1 0.000240158 0.000556922 0.000561081 16 8 0.003331442 0.002585264 0.003107032 17 1 0.000218094 0.000118102 0.000089543 18 7 -0.002248819 0.001203799 0.000742046 19 8 0.000491478 -0.000645252 -0.000731233 20 1 -0.000081337 -0.000342789 0.000102350 21 1 -0.000292411 0.000091186 -0.000052081 ------------------------------------------------------------------- Cartesian Forces: Max 0.005956301 RMS 0.001331757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903648 -0.422472 0.092195 2 8 0 -0.327834 -0.636198 -1.128179 3 1 0 0.627321 0.949599 0.775331 4 8 0 2.077743 -0.969364 -0.873388 5 1 0 2.305867 -1.845283 -0.559604 6 1 0 0.780745 -0.860958 -1.024193 7 6 0 -2.418715 -0.368979 -0.031344 8 1 0 -2.765218 -1.335556 -0.398614 9 1 0 -2.894063 -0.171580 0.932430 10 1 0 -2.715912 0.400381 -0.745256 11 6 0 -0.436215 -1.373650 1.187114 12 1 0 0.651936 -1.412089 1.222932 13 1 0 -0.821949 -1.078647 2.165918 14 1 0 -0.814553 -2.370320 0.955212 15 1 0 2.233879 -0.011815 0.151343 16 8 0 2.133493 0.712516 0.906301 17 1 0 2.663250 1.469340 0.651276 18 7 0 -0.420836 0.990980 0.517840 19 8 0 -0.562452 1.877965 -0.552950 20 1 0 -0.382987 1.275763 -1.304703 21 1 0 -0.974513 1.371135 1.283287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366219 0.000000 3 H 2.166360 2.655264 0.000000 4 O 3.181215 2.441868 2.916234 0.000000 5 H 3.570744 2.953226 3.522915 0.957984 0.000000 6 H 2.067794 1.135904 2.557331 1.310229 1.873696 7 C 1.521037 2.376181 3.415803 4.613853 4.977972 8 H 2.130742 2.638600 4.255514 4.879937 5.099181 9 H 2.175016 3.323780 3.698900 5.349420 5.662748 10 H 2.159332 2.631358 3.713628 4.987159 5.504156 11 C 1.523838 2.432317 2.588080 3.275531 3.285190 12 H 2.162810 2.662646 2.403856 2.573614 2.469936 13 H 2.176595 3.360206 2.854452 4.202087 4.218937 14 H 2.132334 2.754014 3.623978 3.697544 3.508184 15 H 3.164840 2.930769 1.973501 1.411153 1.967799 16 O 3.342932 3.466450 1.530333 2.449311 2.953122 17 H 4.076062 4.067719 2.104882 2.935080 3.546925 18 N 1.553102 2.316406 1.080114 3.467184 4.079238 19 O 2.413429 2.589779 2.010411 3.896228 4.699986 20 H 2.259738 1.920885 2.335305 3.358843 4.186411 21 H 2.154239 3.203553 1.732508 4.409700 4.949998 6 7 8 9 10 6 H 0.000000 7 C 3.385903 0.000000 8 H 3.631865 1.090515 0.000000 9 H 4.219932 1.092604 1.772885 0.000000 10 H 3.727652 1.090830 1.770894 1.781434 0.000000 11 C 2.575602 2.534623 2.817844 2.747881 3.475379 12 H 2.317307 3.477095 3.783149 3.767938 4.301304 13 H 3.576706 2.807357 3.227867 2.576416 3.774858 14 H 2.956551 2.748089 2.590112 3.026439 3.766104 15 H 2.052932 4.669858 5.200550 5.189548 5.047200 16 O 2.834177 4.771940 5.467612 5.104765 5.132427 17 H 3.432392 5.447179 6.199837 5.801326 5.659360 18 N 2.692831 2.478429 3.427650 2.764105 2.685441 19 O 3.086738 2.960835 3.899066 3.441424 2.618708 20 H 2.449191 2.910466 3.648974 3.661293 2.553785 21 H 3.658912 2.615716 3.655351 2.487517 2.844261 11 12 13 14 15 11 C 0.000000 12 H 1.089418 0.000000 13 H 1.092645 1.781219 0.000000 14 H 1.090994 1.772137 1.770390 0.000000 15 H 3.171249 2.368885 3.812443 3.937218 0.000000 16 O 3.321799 2.609447 3.678252 4.265823 1.051044 17 H 4.239858 3.560170 4.575258 5.189458 1.621145 18 N 2.457568 2.724470 2.675894 3.412425 2.861369 19 O 3.690090 3.931024 4.025064 4.515089 3.447719 20 H 3.637496 3.832044 4.216770 4.311310 3.259742 21 H 2.798725 3.224176 2.608399 3.759216 3.672550 16 17 18 19 20 16 O 0.000000 17 H 0.958364 0.000000 18 N 2.598662 3.123815 0.000000 19 O 3.279605 3.467317 1.397637 0.000000 20 H 3.396831 3.625312 1.845047 0.979790 0.000000 21 H 3.199313 3.693562 1.018325 1.948958 2.656444 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1624163 1.3877537 1.1850589 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3400708511 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.3256559820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759075070 A.U. after 7 cycles Convg = 0.4973D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468449 -0.001227629 -0.001760240 2 8 0.002867483 0.000756368 0.001470659 3 1 -0.000461129 0.000160492 0.000201930 4 8 -0.006042477 -0.002190243 -0.003641606 5 1 -0.000719629 -0.000311467 -0.000460858 6 1 0.002312243 -0.000265381 0.000211664 7 6 -0.000111018 -0.000478850 -0.000125460 8 1 -0.000033003 -0.000021979 -0.000043601 9 1 -0.000025588 -0.000060050 -0.000002771 10 1 -0.000003543 -0.000021596 0.000002556 11 6 0.000022179 0.000085196 0.000162408 12 1 0.000000556 -0.000014239 0.000064091 13 1 -0.000001016 0.000023643 0.000014618 14 1 0.000025525 -0.000014975 0.000054475 15 1 0.000224836 0.000660996 0.000662734 16 8 0.003350948 0.002494038 0.003015814 17 1 0.000219363 0.000117795 0.000088262 18 7 -0.002211005 0.001213999 0.000761443 19 8 0.000494533 -0.000644044 -0.000731921 20 1 -0.000085056 -0.000355663 0.000106025 21 1 -0.000292650 0.000093590 -0.000050221 ------------------------------------------------------------------- Cartesian Forces: Max 0.006042477 RMS 0.001340155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000619 Magnitude of corrector gradient = 0.0106988024 Magnitude of analytic gradient = 0.0106371469 Magnitude of difference = 0.0000915527 Angle between gradients (degrees)= 0.3635 Pt122 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04612 NET REACTION COORDINATE UP TO THIS POINT = 0.50655 # OF POINTS ALONG THE PATH = 122 # 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 -0.903391 -0.423134 0.091223 2 8 0 -0.326650 -0.635906 -1.127582 3 1 0 0.624299 0.950598 0.776569 4 8 0 2.075305 -0.970224 -0.874840 5 1 0 2.301297 -1.847238 -0.562512 6 1 0 0.795501 -0.862584 -1.022820 7 6 0 -2.418783 -0.369223 -0.031393 8 1 0 -2.765427 -1.335686 -0.398878 9 1 0 -2.894255 -0.171944 0.932418 10 1 0 -2.715933 0.400245 -0.745238 11 6 0 -0.436212 -1.373604 1.187205 12 1 0 0.651931 -1.412181 1.223382 13 1 0 -0.821974 -1.078517 2.166018 14 1 0 -0.814387 -2.370416 0.955548 15 1 0 2.235301 -0.007357 0.155765 16 8 0 2.134805 0.713482 0.907471 17 1 0 2.664600 1.470076 0.651830 18 7 0 -0.421819 0.991536 0.518191 19 8 0 -0.562253 1.877710 -0.553237 20 1 0 -0.383553 1.273444 -1.303995 21 1 0 -0.976308 1.371737 1.282996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.365060 0.000000 3 H 2.165796 2.654635 0.000000 4 O 3.178870 2.438244 2.919268 0.000000 5 H 3.567278 2.948344 3.526095 0.958006 0.000000 6 H 2.078568 1.149600 2.560222 1.292820 1.857107 7 C 1.521300 2.376925 3.413953 4.611880 4.974513 8 H 2.130757 2.639760 4.254293 4.877785 5.095111 9 H 2.175832 3.324374 3.696567 5.347893 5.659964 10 H 2.159381 2.632199 3.711594 4.985072 5.500652 11 C 1.524082 2.431963 2.587512 3.274517 3.283260 12 H 2.163106 2.662190 2.404814 2.573685 2.469636 13 H 2.177368 3.359919 2.852995 4.201520 4.217894 14 H 2.132343 2.754241 3.623669 3.696103 3.505098 15 H 3.166769 2.933538 1.974437 1.419457 1.976218 16 O 3.344966 3.467139 1.534597 2.452557 2.957339 17 H 4.077878 4.068052 2.109087 2.938205 3.551223 18 N 1.554189 2.316505 1.078331 3.467659 4.079450 19 O 2.413625 2.589140 2.008936 3.894979 4.698429 20 H 2.257264 1.918327 2.334254 3.356218 4.182926 21 H 2.155737 3.203682 1.730829 4.410598 4.950797 6 7 8 9 10 6 H 0.000000 7 C 3.399699 0.000000 8 H 3.646003 1.090531 0.000000 9 H 4.232522 1.092669 1.772919 0.000000 10 H 3.741919 1.090849 1.770840 1.781496 0.000000 11 C 2.581175 2.534631 2.818215 2.747886 3.475342 12 H 2.316914 3.477285 3.783637 3.768061 4.301495 13 H 3.582113 2.807404 3.228287 2.576430 3.774815 14 H 2.962977 2.748257 2.590693 3.026494 3.766313 15 H 2.047804 4.671882 5.203784 5.190629 5.049026 16 O 2.829089 4.773771 5.469727 5.106471 5.134124 17 H 3.426264 5.448909 6.201732 5.803088 5.660961 18 N 2.700804 2.478220 3.427751 2.763731 2.684928 19 O 3.094061 2.961036 3.899195 3.441873 2.618799 20 H 2.455982 2.908614 3.646933 3.659825 2.552388 21 H 3.667190 2.615205 3.655104 2.486841 2.843207 11 12 13 14 15 11 C 0.000000 12 H 1.089428 0.000000 13 H 1.092686 1.781092 0.000000 14 H 1.091016 1.772015 1.770395 0.000000 15 H 3.172929 2.370737 3.812535 3.940088 0.000000 16 O 3.323298 2.610969 3.679367 4.267373 1.046312 17 H 4.241247 3.561589 4.576493 5.190855 1.616535 18 N 2.457981 2.725452 2.675925 3.412933 2.861717 19 O 3.689995 3.931158 4.025056 4.515150 3.447096 20 H 3.635342 3.830463 4.214845 4.309161 3.260329 21 H 2.799602 3.225665 2.609078 3.759940 3.672462 16 17 18 19 20 16 O 0.000000 17 H 0.958368 0.000000 18 N 2.600996 3.126155 0.000000 19 O 3.280734 3.468564 1.397492 0.000000 20 H 3.397980 3.627003 1.844261 0.980157 0.000000 21 H 3.202084 3.696519 1.018302 1.949155 2.655851 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1612156 1.3877605 1.1850344 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3053239418 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2909162394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759267459 A.U. after 9 cycles Convg = 0.9421D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551095 -0.001411349 -0.002149209 2 8 0.002841728 0.000920066 0.001683761 3 1 -0.000476668 0.000176800 0.000229290 4 8 -0.006784151 -0.002359511 -0.004042936 5 1 -0.000819030 -0.000331107 -0.000522002 6 1 0.003110562 -0.000409433 0.000289902 7 6 -0.000164982 -0.000491613 -0.000065030 8 1 -0.000037271 -0.000022775 -0.000044827 9 1 -0.000041161 -0.000062140 0.000000144 10 1 -0.000004021 -0.000023621 0.000003664 11 6 -0.000019533 0.000100765 0.000196806 12 1 0.000002393 -0.000018478 0.000083381 13 1 -0.000009519 0.000021527 0.000019944 14 1 0.000030173 -0.000017725 0.000059434 15 1 0.000293806 0.000659396 0.000644534 16 8 0.003522249 0.002791564 0.003347405 17 1 0.000230438 0.000136076 0.000106702 18 7 -0.002376856 0.001377421 0.000865120 19 8 0.000566023 -0.000714628 -0.000789471 20 1 -0.000104312 -0.000429848 0.000132511 21 1 -0.000310965 0.000108615 -0.000049121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784151 RMS 0.001494663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903394 -0.423121 0.091219 2 8 0 -0.326744 -0.635901 -1.127594 3 1 0 0.624458 0.950568 0.776533 4 8 0 2.075369 -0.970187 -0.874795 5 1 0 2.301405 -1.847169 -0.562438 6 1 0 0.796343 -0.862801 -1.022764 7 6 0 -2.418788 -0.369211 -0.031381 8 1 0 -2.765420 -1.335681 -0.398865 9 1 0 -2.894280 -0.171926 0.932423 10 1 0 -2.715930 0.400249 -0.745238 11 6 0 -0.436218 -1.373604 1.187205 12 1 0 0.651929 -1.412185 1.223402 13 1 0 -0.821985 -1.078531 2.166025 14 1 0 -0.814389 -2.370416 0.955536 15 1 0 2.235325 -0.007600 0.155497 16 8 0 2.134744 0.713452 0.907433 17 1 0 2.664532 1.470068 0.651833 18 7 0 -0.421777 0.991524 0.518185 19 8 0 -0.562256 1.877717 -0.553227 20 1 0 -0.383547 1.273439 -1.303987 21 1 0 -0.976233 1.371729 1.283012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.365029 0.000000 3 H 2.165874 2.654688 0.000000 4 O 3.178914 2.438401 2.919131 0.000000 5 H 3.567340 2.948514 3.525950 0.957996 0.000000 6 H 2.079275 1.150565 2.560336 1.292026 1.856364 7 C 1.521300 2.376858 3.414072 4.611937 4.974595 8 H 2.130748 2.639674 4.254382 4.877840 5.095202 9 H 2.175856 3.324333 3.696730 5.347959 5.660052 10 H 2.159370 2.632112 3.711715 4.985120 5.500722 11 C 1.524093 2.431972 2.587559 3.274547 3.283305 12 H 2.163127 2.662255 2.404797 2.573709 2.469657 13 H 2.177386 3.359927 2.853091 4.201545 4.217923 14 H 2.132352 2.754228 3.623707 3.696140 3.505168 15 H 3.166756 2.933476 1.974503 1.419036 1.975806 16 O 3.344890 3.467133 1.534380 2.452449 2.957208 17 H 4.077812 4.068070 2.108869 2.938121 3.551109 18 N 1.554180 2.316491 1.078438 3.467627 4.079417 19 O 2.413616 2.589139 2.009019 3.895001 4.698448 20 H 2.257245 1.918312 2.334284 3.356238 4.182948 21 H 2.155728 3.203660 1.730927 4.410553 4.950747 6 7 8 9 10 6 H 0.000000 7 C 3.400521 0.000000 8 H 3.646782 1.090533 0.000000 9 H 4.233293 1.092672 1.772924 0.000000 10 H 3.742777 1.090850 1.770841 1.781499 0.000000 11 C 2.581490 2.534628 2.818197 2.747910 3.475338 12 H 2.316882 3.477294 3.783632 3.768091 4.301503 13 H 3.582443 2.807402 3.228270 2.576454 3.774820 14 H 2.963281 2.748258 2.590675 3.026522 3.766307 15 H 2.047031 4.671879 5.203706 5.190710 5.049018 16 O 2.828701 4.773697 5.469640 5.106428 5.134048 17 H 3.425884 5.448841 6.201658 5.803040 5.660891 18 N 2.701271 2.478241 3.427758 2.763781 2.684955 19 O 3.094625 2.961033 3.899190 3.441879 2.618795 20 H 2.456573 2.908613 3.646926 3.659835 2.552385 21 H 3.667664 2.615238 3.655130 2.486904 2.843258 11 12 13 14 15 11 C 0.000000 12 H 1.089432 0.000000 13 H 1.092690 1.781090 0.000000 14 H 1.091016 1.772017 1.770397 0.000000 15 H 3.172937 2.370743 3.812644 3.940014 0.000000 16 O 3.323240 2.610922 3.679334 4.267310 1.046633 17 H 4.241196 3.561551 4.576454 5.190803 1.616809 18 N 2.457972 2.725434 2.675942 3.412925 2.861814 19 O 3.689997 3.931173 4.025070 4.515149 3.447198 20 H 3.635334 3.830468 4.214851 4.309147 3.260314 21 H 2.799580 3.225623 2.609076 3.759931 3.672593 16 17 18 19 20 16 O 0.000000 17 H 0.958370 0.000000 18 N 2.600891 3.126046 0.000000 19 O 3.280678 3.468503 1.397497 0.000000 20 H 3.397904 3.626938 1.844248 0.980168 0.000000 21 H 3.201962 3.696379 1.018301 1.949147 2.655842 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1612569 1.3877585 1.1850331 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.3039992671 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2895921845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759268436 A.U. after 7 cycles Convg = 0.4104D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554422 -0.001424658 -0.002196665 2 8 0.002972554 0.000895587 0.001710617 3 1 -0.000515642 0.000176427 0.000219783 4 8 -0.006859300 -0.002348726 -0.004066528 5 1 -0.000820770 -0.000345646 -0.000520909 6 1 0.003077369 -0.000385452 0.000287163 7 6 -0.000176970 -0.000487148 -0.000047609 8 1 -0.000036889 -0.000021906 -0.000044334 9 1 -0.000045347 -0.000061571 0.000000472 10 1 -0.000003374 -0.000023548 0.000004071 11 6 -0.000021803 0.000104161 0.000199390 12 1 -0.000000481 -0.000017763 0.000087316 13 1 -0.000007560 0.000019982 0.000020976 14 1 0.000030369 -0.000017937 0.000059299 15 1 0.000276909 0.000760554 0.000745008 16 8 0.003543217 0.002700761 0.003254038 17 1 0.000229821 0.000134218 0.000106369 18 7 -0.002349249 0.001388127 0.000886058 19 8 0.000569745 -0.000716408 -0.000792225 20 1 -0.000107463 -0.000438768 0.000136790 21 1 -0.000309558 0.000109716 -0.000049078 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859300 RMS 0.001501564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000651 Magnitude of corrector gradient = 0.0120098053 Magnitude of analytic gradient = 0.0119182968 Magnitude of difference = 0.0001339104 Angle between gradients (degrees)= 0.4682 Pt123 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04616 NET REACTION COORDINATE UP TO THIS POINT = 0.55270 # OF POINTS ALONG THE PATH = 123 # 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 -0.903148 -0.423755 0.090220 2 8 0 -0.325747 -0.635611 -1.127020 3 1 0 0.621680 0.951482 0.777650 4 8 0 2.073091 -0.970951 -0.876135 5 1 0 2.297083 -1.848977 -0.565173 6 1 0 0.812814 -0.864815 -1.021238 7 6 0 -2.418875 -0.369416 -0.031385 8 1 0 -2.765613 -1.335788 -0.399087 9 1 0 -2.894550 -0.172236 0.932433 10 1 0 -2.715947 0.400128 -0.745212 11 6 0 -0.436234 -1.373556 1.187295 12 1 0 0.651913 -1.412282 1.223893 13 1 0 -0.822028 -1.078440 2.166143 14 1 0 -0.814227 -2.370510 0.955842 15 1 0 2.236781 -0.003379 0.159609 16 8 0 2.135891 0.714320 0.908479 17 1 0 2.665708 1.470763 0.652399 18 7 0 -0.422644 0.992050 0.518524 19 8 0 -0.562067 1.877481 -0.553485 20 1 0 -0.384139 1.271077 -1.303239 21 1 0 -0.977813 1.372311 1.282773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363799 0.000000 3 H 2.165395 2.654101 0.000000 4 O 3.176674 2.435122 2.921873 0.000000 5 H 3.564026 2.944006 3.528842 0.958019 0.000000 6 H 2.091506 1.166210 2.563487 1.273035 1.838376 7 C 1.521568 2.377491 3.412372 4.610120 4.971348 8 H 2.130728 2.640659 4.253242 4.875831 5.091349 9 H 2.176756 3.324878 3.694668 5.346617 5.657503 10 H 2.159392 2.632792 3.709832 4.983160 5.497396 11 C 1.524370 2.431630 2.587043 3.273613 3.281493 12 H 2.163473 2.661922 2.405707 2.573837 2.469423 13 H 2.178222 3.359661 2.851804 4.201039 4.216951 14 H 2.132385 2.754415 3.623426 3.694795 3.502248 15 H 3.168704 2.936270 1.975420 1.426798 1.983728 16 O 3.346718 3.467742 1.538245 2.455388 2.961103 17 H 4.079457 4.068409 2.112674 2.941016 3.555143 18 N 1.555260 2.316568 1.076756 3.468016 4.079553 19 O 2.413790 2.588518 2.007648 3.893806 4.696953 20 H 2.254673 1.915704 2.333219 3.353668 4.179526 21 H 2.157223 3.203755 1.729342 4.411323 4.951419 6 7 8 9 10 6 H 0.000000 7 C 3.415999 0.000000 8 H 3.662516 1.090554 0.000000 9 H 4.247475 1.092745 1.772970 0.000000 10 H 3.758781 1.090870 1.770784 1.781570 0.000000 11 C 2.587771 2.534629 2.818517 2.747988 3.475289 12 H 2.316511 3.477504 3.784098 3.768297 4.301707 13 H 3.588558 2.807449 3.228646 2.576547 3.774796 14 H 2.970392 2.748435 2.591213 3.026665 3.766505 15 H 2.040626 4.673927 5.206860 5.191948 5.050845 16 O 2.822766 4.775325 5.471509 5.108022 5.135538 17 H 3.418948 5.450395 6.203353 5.804682 5.662313 18 N 2.710198 2.478090 3.427878 2.763549 2.684519 19 O 3.103109 2.961228 3.899302 3.442350 2.618880 20 H 2.464601 2.906712 3.644812 3.658352 2.550936 21 H 3.676894 2.614820 3.654953 2.486412 2.842353 11 12 13 14 15 11 C 0.000000 12 H 1.089451 0.000000 13 H 1.092738 1.780952 0.000000 14 H 1.091039 1.771898 1.770406 0.000000 15 H 3.174670 2.372659 3.812905 3.942835 0.000000 16 O 3.324574 2.612300 3.680353 4.268679 1.042151 17 H 4.242441 3.562853 4.577571 5.192052 1.612426 18 N 2.458360 2.726358 2.676021 3.413414 2.862209 19 O 3.689904 3.931331 4.025100 4.515206 3.446692 20 H 3.633119 3.828866 4.212907 4.306922 3.260887 21 H 2.800394 3.226984 2.609749 3.760632 3.672552 16 17 18 19 20 16 O 0.000000 17 H 0.958378 0.000000 18 N 2.602940 3.128099 0.000000 19 O 3.281655 3.469597 1.397366 0.000000 20 H 3.398857 3.628493 1.843410 0.980569 0.000000 21 H 3.204403 3.698960 1.018277 1.949330 2.655213 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1601763 1.3877673 1.1850092 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.2722566009 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2578577217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759502006 A.U. after 10 cycles Convg = 0.3385D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638425 -0.001646908 -0.002691775 2 8 0.002789212 0.001108631 0.001968292 3 1 -0.000550699 0.000192033 0.000244400 4 8 -0.007644782 -0.002544086 -0.004519992 5 1 -0.000927669 -0.000370138 -0.000588744 6 1 0.004118921 -0.000573232 0.000381817 7 6 -0.000256351 -0.000489244 0.000046988 8 1 -0.000041759 -0.000021451 -0.000044397 9 1 -0.000068944 -0.000062238 0.000005196 10 1 -0.000003272 -0.000024807 0.000006462 11 6 -0.000066237 0.000125426 0.000233959 12 1 -0.000000148 -0.000022270 0.000107906 13 1 -0.000013319 0.000016045 0.000029203 14 1 0.000035519 -0.000021178 0.000064206 15 1 0.000349999 0.000790947 0.000755443 16 8 0.003740647 0.003004670 0.003586754 17 1 0.000240157 0.000152691 0.000129706 18 7 -0.002534119 0.001586996 0.001017734 19 8 0.000652874 -0.000798383 -0.000855664 20 1 -0.000132475 -0.000530184 0.000170298 21 1 -0.000325980 0.000126677 -0.000047794 ------------------------------------------------------------------- Cartesian Forces: Max 0.007644782 RMS 0.001679563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903153 -0.423741 0.090219 2 8 0 -0.325844 -0.635606 -1.127033 3 1 0 0.621817 0.951448 0.777613 4 8 0 2.073166 -0.970917 -0.876089 5 1 0 2.297207 -1.848908 -0.565093 6 1 0 0.813515 -0.865014 -1.021182 7 6 0 -2.418880 -0.369403 -0.031373 8 1 0 -2.765606 -1.335782 -0.399074 9 1 0 -2.894573 -0.172218 0.932439 10 1 0 -2.715944 0.400134 -0.745211 11 6 0 -0.436239 -1.373557 1.187294 12 1 0 0.651913 -1.412283 1.223898 13 1 0 -0.822034 -1.078453 2.166150 14 1 0 -0.814230 -2.370510 0.955830 15 1 0 2.236793 -0.003605 0.159360 16 8 0 2.135833 0.714290 0.908440 17 1 0 2.665644 1.470751 0.652400 18 7 0 -0.422604 0.992037 0.518517 19 8 0 -0.562071 1.877489 -0.553474 20 1 0 -0.384135 1.271081 -1.303233 21 1 0 -0.977738 1.372301 1.282788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.363773 0.000000 3 H 2.165453 2.654144 0.000000 4 O 3.176732 2.435294 2.921751 0.000000 5 H 3.564105 2.944194 3.528709 0.958010 0.000000 6 H 2.092101 1.167036 2.563580 1.272395 1.837773 7 C 1.521567 2.377422 3.412469 4.610189 4.971446 8 H 2.130717 2.640570 4.253310 4.875899 5.091458 9 H 2.176775 3.324834 3.694806 5.346693 5.657603 10 H 2.159380 2.632702 3.709931 4.983220 5.497483 11 C 1.524379 2.431639 2.587077 3.273649 3.281546 12 H 2.163486 2.661975 2.405680 2.573851 2.469438 13 H 2.178237 3.359668 2.851883 4.201067 4.216983 14 H 2.132392 2.754402 3.623450 3.694840 3.502330 15 H 3.168684 2.936213 1.975477 1.426401 1.983337 16 O 3.346646 3.467741 1.538052 2.455279 2.960968 17 H 4.079394 4.068430 2.112483 2.940926 3.555020 18 N 1.555248 2.316555 1.076844 3.467995 4.079529 19 O 2.413781 2.588518 2.007719 3.893838 4.696983 20 H 2.254664 1.915699 2.333244 3.353705 4.179568 21 H 2.157209 3.203732 1.729420 4.411285 4.951375 6 7 8 9 10 6 H 0.000000 7 C 3.416684 0.000000 8 H 3.663161 1.090555 0.000000 9 H 4.248119 1.092748 1.772974 0.000000 10 H 3.759500 1.090871 1.770785 1.781573 0.000000 11 C 2.588024 2.534628 2.818500 2.748012 3.475285 12 H 2.316463 3.477509 3.784088 3.768324 4.301709 13 H 3.588824 2.807450 3.228632 2.576572 3.774802 14 H 2.970631 2.748435 2.591196 3.026691 3.766500 15 H 2.039957 4.673915 5.206779 5.192013 5.050828 16 O 2.822440 4.775254 5.471425 5.107980 5.135465 17 H 3.418633 5.450330 6.203281 5.804634 5.662245 18 N 2.710591 2.478107 3.427882 2.763594 2.684542 19 O 3.103597 2.961225 3.899297 3.442354 2.618876 20 H 2.465121 2.906717 3.644810 3.658365 2.550935 21 H 3.677287 2.614850 3.654975 2.486471 2.842402 11 12 13 14 15 11 C 0.000000 12 H 1.089455 0.000000 13 H 1.092741 1.780954 0.000000 14 H 1.091040 1.771901 1.770408 0.000000 15 H 3.174668 2.372648 3.812994 3.942758 0.000000 16 O 3.324518 2.612249 3.680318 4.268619 1.042443 17 H 4.242390 3.562809 4.577529 5.192001 1.612676 18 N 2.458350 2.726335 2.676035 3.413405 2.862288 19 O 3.689906 3.931337 4.025112 4.515205 3.446780 20 H 3.633119 3.828868 4.212919 4.306917 3.260870 21 H 2.800370 3.226939 2.609744 3.760620 3.672658 16 17 18 19 20 16 O 0.000000 17 H 0.958378 0.000000 18 N 2.602842 3.127997 0.000000 19 O 3.281602 3.469541 1.397370 0.000000 20 H 3.398788 3.628432 1.843399 0.980577 0.000000 21 H 3.204284 3.698826 1.018274 1.949321 2.655205 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1602186 1.3877620 1.1850053 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.2711952458 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2567969007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759502996 A.U. after 7 cycles Convg = 0.3463D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638112 -0.001658351 -0.002733026 2 8 0.002891835 0.001088831 0.001990767 3 1 -0.000581556 0.000192397 0.000236336 4 8 -0.007710614 -0.002535691 -0.004540600 5 1 -0.000928237 -0.000383719 -0.000587374 6 1 0.004103880 -0.000553496 0.000377387 7 6 -0.000267896 -0.000484831 0.000063313 8 1 -0.000041506 -0.000020844 -0.000044007 9 1 -0.000072655 -0.000061756 0.000005325 10 1 -0.000002643 -0.000024774 0.000006867 11 6 -0.000067674 0.000128411 0.000235619 12 1 -0.000003238 -0.000022154 0.000112307 13 1 -0.000011272 0.000014691 0.000030133 14 1 0.000035761 -0.000021231 0.000064116 15 1 0.000335570 0.000884924 0.000848993 16 8 0.003758332 0.002919007 0.003500993 17 1 0.000240564 0.000152277 0.000128732 18 7 -0.002512044 0.001595836 0.001034734 19 8 0.000656060 -0.000799282 -0.000857225 20 1 -0.000135092 -0.000538471 0.000173353 21 1 -0.000325686 0.000128223 -0.000046743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007710614 RMS 0.001685358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000677 Magnitude of corrector gradient = 0.0134946737 Magnitude of analytic gradient = 0.0133771110 Magnitude of difference = 0.0001703368 Angle between gradients (degrees)= 0.5256 Pt124 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04617 NET REACTION COORDINATE UP TO THIS POINT = 0.59887 # OF POINTS ALONG THE PATH = 124 # 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 -0.902924 -0.424342 0.089208 2 8 0 -0.325069 -0.635316 -1.126490 3 1 0 0.619274 0.952263 0.778595 4 8 0 2.071087 -0.971589 -0.877307 5 1 0 2.293230 -1.850546 -0.567606 6 1 0 0.831534 -0.867415 -1.019540 7 6 0 -2.418986 -0.369568 -0.031334 8 1 0 -2.765784 -1.335864 -0.399252 9 1 0 -2.894917 -0.172470 0.932468 10 1 0 -2.715954 0.400030 -0.745178 11 6 0 -0.436268 -1.373509 1.187379 12 1 0 0.651888 -1.412382 1.224405 13 1 0 -0.822081 -1.078403 2.166288 14 1 0 -0.814075 -2.370601 0.956099 15 1 0 2.238244 0.000372 0.163157 16 8 0 2.136824 0.715056 0.909358 17 1 0 2.666648 1.471395 0.652957 18 7 0 -0.423360 0.992531 0.518839 19 8 0 -0.561894 1.877275 -0.553701 20 1 0 -0.384739 1.268715 -1.302462 21 1 0 -0.979095 1.372857 1.282604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.362479 0.000000 3 H 2.165036 2.653590 0.000000 4 O 3.174645 2.432434 2.924206 0.000000 5 H 3.561020 2.940174 3.531306 0.958033 0.000000 6 H 2.105702 1.184499 2.567015 1.252028 1.818611 7 C 1.521832 2.377914 3.410900 4.608563 4.968487 8 H 2.130660 2.641350 4.252230 4.874069 5.087913 9 H 2.177742 3.325305 3.692998 5.345565 5.655354 10 H 2.159368 2.633187 3.708179 4.981422 5.494411 11 C 1.524685 2.431314 2.586597 3.272812 3.279893 12 H 2.163870 2.661764 2.406523 2.574027 2.469270 13 H 2.179126 3.359425 2.850754 4.200631 4.216105 14 H 2.132444 2.754545 3.623178 3.693612 3.499640 15 H 3.170613 2.939024 1.976340 1.433603 1.990713 16 O 3.348275 3.468300 1.541534 2.457898 2.964490 17 H 4.080867 4.068788 2.115898 2.943565 3.558723 18 N 1.556308 2.316605 1.075258 3.468322 4.079622 19 O 2.413934 2.587912 2.006444 3.892729 4.695592 20 H 2.252045 1.913077 2.332162 3.351239 4.176281 21 H 2.158685 3.203786 1.727919 4.411944 4.951940 6 7 8 9 10 6 H 0.000000 7 C 3.433698 0.000000 8 H 3.680339 1.090578 0.000000 9 H 4.263768 1.092827 1.773031 0.000000 10 H 3.777084 1.090892 1.770727 1.781651 0.000000 11 C 2.594984 2.534626 2.818769 2.748168 3.475225 12 H 2.316149 3.477730 3.784521 3.768612 4.301913 13 H 3.595616 2.807507 3.228973 2.576757 3.774805 14 H 2.978380 2.748617 2.591684 3.026919 3.766681 15 H 2.032402 4.675946 5.209810 5.193366 5.052611 16 O 2.815784 4.776684 5.473052 5.109467 5.136749 17 H 3.411000 5.451703 6.204769 5.806154 5.663480 18 N 2.720435 2.478008 3.428011 2.763495 2.684173 19 O 3.113193 2.961412 3.899391 3.442841 2.618949 20 H 2.474352 2.904806 3.642663 3.656900 2.549460 21 H 3.687419 2.614529 3.654868 2.486162 2.841649 11 12 13 14 15 11 C 0.000000 12 H 1.089480 0.000000 13 H 1.092795 1.780806 0.000000 14 H 1.091064 1.771784 1.770422 0.000000 15 H 3.176412 2.374583 3.813381 3.945493 0.000000 16 O 3.325688 2.613480 3.681234 4.269809 1.038207 17 H 4.243486 3.563983 4.578522 5.193097 1.608521 18 N 2.458710 2.727194 2.676160 3.413870 2.862695 19 O 3.689816 3.931510 4.025180 4.515257 3.446363 20 H 3.630883 3.827262 4.210993 4.304655 3.261406 21 H 2.801116 3.228164 2.610407 3.761291 3.672620 16 17 18 19 20 16 O 0.000000 17 H 0.958386 0.000000 18 N 2.604619 3.129768 0.000000 19 O 3.282435 3.470482 1.397250 0.000000 20 H 3.399554 3.629835 1.842528 0.981005 0.000000 21 H 3.206394 3.701028 1.018246 1.949490 2.654556 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1592623 1.3877600 1.1849725 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.2427390378 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2283498536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.759789695 A.U. after 10 cycles Convg = 0.3604D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000718063 -0.001918254 -0.003332907 2 8 0.002478743 0.001363739 0.002282177 3 1 -0.000635218 0.000207906 0.000259031 4 8 -0.008465055 -0.002763816 -0.005002464 5 1 -0.001036955 -0.000414337 -0.000662090 6 1 0.005407551 -0.000777313 0.000434454 7 6 -0.000376945 -0.000475449 0.000194879 8 1 -0.000046621 -0.000019447 -0.000043057 9 1 -0.000104337 -0.000061210 0.000011396 10 1 -0.000002273 -0.000025539 0.000010103 11 6 -0.000116778 0.000154178 0.000278323 12 1 -0.000020669 -0.000031022 0.000153803 13 1 -0.000016076 0.000008858 0.000040539 14 1 0.000040861 -0.000024906 0.000069418 15 1 0.000415190 0.000940540 0.000880758 16 8 0.003977038 0.003225690 0.003834749 17 1 0.000251709 0.000172374 0.000154970 18 7 -0.002709475 0.001826097 0.001189504 19 8 0.000748521 -0.000886779 -0.000923382 20 1 -0.000165376 -0.000649889 0.000213070 21 1 -0.000341898 0.000148579 -0.000043276 ------------------------------------------------------------------- Cartesian Forces: Max 0.008465055 RMS 0.001883294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 0.64509 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902722 -0.424893 0.088204 2 8 0 -0.324643 -0.635015 -1.126002 3 1 0 0.617109 0.952941 0.779416 4 8 0 2.069331 -0.972147 -0.878343 5 1 0 2.289764 -1.851956 -0.569818 6 1 0 0.851507 -0.870319 -1.018008 7 6 0 -2.419113 -0.369683 -0.031244 8 1 0 -2.765940 -1.335916 -0.399377 9 1 0 -2.895345 -0.172651 0.932522 10 1 0 -2.715956 0.399951 -0.745135 11 6 0 -0.436315 -1.373463 1.187462 12 1 0 0.651816 -1.412499 1.225003 13 1 0 -0.822143 -1.078400 2.166447 14 1 0 -0.813936 -2.370686 0.956326 15 1 0 2.239679 0.003737 0.166268 16 8 0 2.137616 0.715698 0.910118 17 1 0 2.667439 1.471975 0.653499 18 7 0 -0.423978 0.992976 0.519134 19 8 0 -0.561735 1.877092 -0.553888 20 1 0 -0.385342 1.266382 -1.301679 21 1 0 -0.980174 1.373374 1.282483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361110 0.000000 3 H 2.164737 2.653134 0.000000 4 O 3.172821 2.430248 2.926273 0.000000 5 H 3.558295 2.936905 3.533504 0.958041 0.000000 6 H 2.121185 1.204309 2.570983 1.230029 1.798074 7 C 1.522090 2.378171 3.409567 4.607240 4.965956 8 H 2.130558 2.641812 4.251287 4.872533 5.084829 9 H 2.178772 3.325629 3.691576 5.344757 5.653534 10 H 2.159315 2.633361 3.706667 4.979896 5.491726 11 C 1.525020 2.431027 2.586186 3.272134 3.278490 12 H 2.164316 2.661800 2.407293 2.574358 2.469286 13 H 2.180060 3.359214 2.849851 4.200316 4.215388 14 H 2.132517 2.754642 3.622939 3.692580 3.497306 15 H 3.172460 2.941720 1.977289 1.439645 1.996979 16 O 3.349649 3.468852 1.544444 2.460096 2.967525 17 H 4.082121 4.069224 2.118750 2.945845 3.561974 18 N 1.557321 2.316613 1.073878 3.468607 4.079687 19 O 2.414061 2.587317 2.005350 3.891778 4.694369 20 H 2.249415 1.910459 2.331118 3.348976 4.173229 21 H 2.160108 3.203771 1.726602 4.412495 4.952400 6 7 8 9 10 6 H 0.000000 7 C 3.452722 0.000000 8 H 3.699379 1.090604 0.000000 9 H 4.281379 1.092915 1.773101 0.000000 10 H 3.796688 1.090914 1.770672 1.781737 0.000000 11 C 2.603024 2.534621 2.818975 2.748412 3.475153 12 H 2.316232 3.477963 3.784908 3.768968 4.302128 13 H 3.603492 2.807569 3.229259 2.577037 3.774833 14 H 2.987105 2.748800 2.592103 3.027241 3.766840 15 H 2.023241 4.677905 5.212566 5.194875 5.054301 16 O 2.808416 4.777865 5.474373 5.110808 5.137774 17 H 3.402630 5.452851 6.205997 5.807514 5.664482 18 N 2.731581 2.477966 3.428146 2.763554 2.683881 19 O 3.124248 2.961589 3.899463 3.443341 2.619006 20 H 2.485107 2.902919 3.640515 3.655487 2.547981 21 H 3.698848 2.614321 3.654841 2.486071 2.841079 11 12 13 14 15 11 C 0.000000 12 H 1.089478 0.000000 13 H 1.092857 1.780588 0.000000 14 H 1.091090 1.771648 1.770442 0.000000 15 H 3.178122 2.376542 3.813986 3.947992 0.000000 16 O 3.326655 2.614570 3.682027 4.270780 1.034707 17 H 4.244399 3.565045 4.579368 5.194008 1.605022 18 N 2.459033 2.727984 2.676336 3.414298 2.863246 19 O 3.689734 3.931739 4.025292 4.515304 3.446157 20 H 3.628663 3.825731 4.209121 4.302388 3.261881 21 H 2.801771 3.229208 2.611046 3.761915 3.672777 16 17 18 19 20 16 O 0.000000 17 H 0.958395 0.000000 18 N 2.606054 3.131191 0.000000 19 O 3.283085 3.471234 1.397145 0.000000 20 H 3.400090 3.631041 1.841631 0.981464 0.000000 21 H 3.208085 3.702759 1.018213 1.949637 2.653897 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1584596 1.3877207 1.1849136 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.2152263498 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.2008476890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.760141013 A.U. after 10 cycles Convg = 0.3874D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799799 -0.002219239 -0.004067847 2 8 0.001887757 0.001689729 0.002590468 3 1 -0.000737992 0.000223842 0.000269301 4 8 -0.009121268 -0.003003840 -0.005488965 5 1 -0.001142983 -0.000469325 -0.000737432 6 1 0.006856195 -0.001025261 0.000497798 7 6 -0.000525066 -0.000452096 0.000379019 8 1 -0.000051791 -0.000016676 -0.000040896 9 1 -0.000148267 -0.000059193 0.000019137 10 1 0.000000324 -0.000025969 0.000014962 11 6 -0.000193612 0.000186352 0.000332235 12 1 -0.000024151 -0.000038838 0.000206706 13 1 -0.000021347 -0.000000109 0.000054428 14 1 0.000046265 -0.000028882 0.000075077 15 1 0.000474443 0.001163559 0.001079005 16 8 0.004233032 0.003386041 0.004020136 17 1 0.000262835 0.000191706 0.000180941 18 7 -0.002884639 0.002090999 0.001385437 19 8 0.000851055 -0.000978276 -0.000993901 20 1 -0.000203659 -0.000787379 0.000262987 21 1 -0.000356927 0.000172856 -0.000038598 ------------------------------------------------------------------- Cartesian Forces: Max 0.009121268 RMS 0.002093557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 0.69131 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902536 -0.425425 0.087206 2 8 0 -0.324406 -0.634698 -1.125544 3 1 0 0.615007 0.953559 0.780149 4 8 0 2.067763 -0.972672 -0.879302 5 1 0 2.286599 -1.853280 -0.571878 6 1 0 0.871963 -0.873437 -1.016591 7 6 0 -2.419249 -0.369780 -0.031135 8 1 0 -2.766083 -1.335957 -0.399483 9 1 0 -2.895810 -0.172805 0.932584 10 1 0 -2.715950 0.399881 -0.745088 11 6 0 -0.436367 -1.373417 1.187542 12 1 0 0.651741 -1.412615 1.225631 13 1 0 -0.822207 -1.078415 2.166613 14 1 0 -0.813804 -2.370769 0.956533 15 1 0 2.241043 0.007110 0.169375 16 8 0 2.138345 0.716280 0.910810 17 1 0 2.668155 1.472514 0.654011 18 7 0 -0.424547 0.993403 0.519418 19 8 0 -0.561584 1.876921 -0.554060 20 1 0 -0.385938 1.264082 -1.300904 21 1 0 -0.981141 1.373872 1.282392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.359703 0.000000 3 H 2.164417 2.652683 0.000000 4 O 3.171166 2.428443 2.928249 0.000000 5 H 3.555804 2.934081 3.535610 0.958054 0.000000 6 H 2.137272 1.224813 2.575308 1.207738 1.777373 7 C 1.522340 2.378294 3.408243 4.606098 4.963686 8 H 2.130433 2.642105 4.250316 4.871167 5.082021 9 H 2.179821 3.325861 3.690226 5.344134 5.651969 10 H 2.159239 2.633359 3.705156 4.978536 5.489283 11 C 1.525367 2.430764 2.585764 3.271560 3.277250 12 H 2.164795 2.661963 2.408025 2.574764 2.469409 13 H 2.181005 3.359017 2.848998 4.200084 4.214786 14 H 2.132596 2.754723 3.622674 3.691665 3.495187 15 H 3.174260 2.944532 1.978080 1.445588 2.003143 16 O 3.350936 3.469442 1.547234 2.462121 2.970349 17 H 4.083292 4.069716 2.121472 2.947959 3.565010 18 N 1.558317 2.316602 1.072493 3.468930 4.079808 19 O 2.414180 2.586712 2.004265 3.890942 4.693278 20 H 2.246811 1.907854 2.330042 3.346859 4.170357 21 H 2.161508 3.203719 1.725283 4.413050 4.952873 6 7 8 9 10 6 H 0.000000 7 C 3.472301 0.000000 8 H 3.718889 1.090629 0.000000 9 H 4.299568 1.093007 1.773176 0.000000 10 H 3.816828 1.090935 1.770619 1.781826 0.000000 11 C 2.611497 2.534617 2.819154 2.748696 3.475075 12 H 2.316630 3.478211 3.785287 3.769367 4.302351 13 H 3.611790 2.807633 3.229525 2.577360 3.774868 14 H 2.996170 2.748981 2.592491 3.027601 3.766985 15 H 2.014016 4.679805 5.215242 5.196356 5.055917 16 O 2.801035 4.778960 5.475579 5.112109 5.138705 17 H 3.394217 5.453912 6.207118 5.808819 5.665387 18 N 2.743238 2.477945 3.428278 2.763672 2.683612 19 O 3.135835 2.961763 3.899526 3.443849 2.619052 20 H 2.496425 2.901065 3.638387 3.654117 2.546513 21 H 3.710757 2.614160 3.654846 2.486067 2.840580 11 12 13 14 15 11 C 0.000000 12 H 1.089480 0.000000 13 H 1.092922 1.780355 0.000000 14 H 1.091116 1.771524 1.770464 0.000000 15 H 3.179787 2.378482 3.814555 3.950445 0.000000 16 O 3.327546 2.615587 3.682777 4.271668 1.031112 17 H 4.245238 3.566041 4.580157 5.194842 1.601470 18 N 2.459342 2.728746 2.676530 3.414709 2.863682 19 O 3.689655 3.931985 4.025419 4.515349 3.445906 20 H 3.626474 3.824247 4.207292 4.300144 3.262320 21 H 2.802387 3.230176 2.611670 3.762515 3.672781 16 17 18 19 20 16 O 0.000000 17 H 0.958402 0.000000 18 N 2.607374 3.132486 0.000000 19 O 3.283679 3.471915 1.397047 0.000000 20 H 3.400555 3.632165 1.840742 0.981936 0.000000 21 H 3.209626 3.704316 1.018177 1.949781 2.653251 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1577155 1.3876425 1.1848271 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1907488547 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.1763809797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.760559208 A.U. after 10 cycles Convg = 0.3890D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865177 -0.002535311 -0.004844578 2 8 0.000979224 0.002084386 0.002876316 3 1 -0.000826588 0.000241979 0.000288114 4 8 -0.009444633 -0.003295140 -0.005962510 5 1 -0.001241075 -0.000517628 -0.000815950 6 1 0.008304054 -0.001316341 0.000578364 7 6 -0.000692331 -0.000421403 0.000586897 8 1 -0.000057603 -0.000014272 -0.000038515 9 1 -0.000197512 -0.000056760 0.000027325 10 1 0.000003142 -0.000025989 0.000020095 11 6 -0.000267742 0.000221411 0.000383067 12 1 -0.000017459 -0.000043501 0.000248600 13 1 -0.000026538 -0.000009372 0.000069486 14 1 0.000053090 -0.000033105 0.000081294 15 1 0.000558317 0.001297917 0.001186220 16 8 0.004479117 0.003642265 0.004305166 17 1 0.000275501 0.000213513 0.000208086 18 7 -0.003085192 0.002373027 0.001579184 19 8 0.000956090 -0.001069589 -0.001062241 20 1 -0.000244466 -0.000936181 0.000317533 21 1 -0.000372571 0.000200096 -0.000031955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009444633 RMS 0.002299182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.73754 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902365 -0.425949 0.086189 2 8 0 -0.324338 -0.634364 -1.125105 3 1 0 0.612988 0.954143 0.780840 4 8 0 2.066373 -0.973177 -0.880207 5 1 0 2.283626 -1.854556 -0.573854 6 1 0 0.892819 -0.876818 -1.015168 7 6 0 -2.419401 -0.369860 -0.031001 8 1 0 -2.766225 -1.335987 -0.399570 9 1 0 -2.896324 -0.172934 0.932656 10 1 0 -2.715940 0.399821 -0.745035 11 6 0 -0.436424 -1.373371 1.187621 12 1 0 0.651690 -1.412718 1.226251 13 1 0 -0.822271 -1.078445 2.166789 14 1 0 -0.813671 -2.370851 0.956730 15 1 0 2.242425 0.010300 0.172279 16 8 0 2.139020 0.716829 0.911459 17 1 0 2.668812 1.473039 0.654526 18 7 0 -0.425080 0.993823 0.519699 19 8 0 -0.561436 1.876757 -0.554221 20 1 0 -0.386554 1.261743 -1.300102 21 1 0 -0.982031 1.374368 1.282325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.358229 0.000000 3 H 2.164137 2.652275 0.000000 4 O 3.169666 2.426987 2.930182 0.000000 5 H 3.553464 2.931590 3.537657 0.958061 0.000000 6 H 2.153823 1.245930 2.579994 1.185212 1.756437 7 C 1.522590 2.378302 3.406971 4.605140 4.961600 8 H 2.130284 2.642251 4.249370 4.869974 5.079398 9 H 2.180917 3.326021 3.688987 5.343709 5.650602 10 H 2.159140 2.633202 3.703691 4.977340 5.487000 11 C 1.525733 2.430513 2.585354 3.271095 3.276126 12 H 2.165304 2.662206 2.408717 2.575207 2.469577 13 H 2.181986 3.358826 2.848199 4.199944 4.214269 14 H 2.132687 2.754791 3.622414 3.690865 3.493207 15 H 3.176071 2.947384 1.978952 1.451189 2.009005 16 O 3.352169 3.470079 1.549888 2.464035 2.973060 17 H 4.084418 4.070280 2.124058 2.949968 3.567937 18 N 1.559322 2.316575 1.071146 3.469317 4.079976 19 O 2.414294 2.586088 2.003217 3.890215 4.692277 20 H 2.244141 1.905181 2.328953 3.344851 4.167567 21 H 2.162922 3.203636 1.723996 4.413647 4.953369 6 7 8 9 10 6 H 0.000000 7 C 3.492334 0.000000 8 H 3.738771 1.090657 0.000000 9 H 4.318226 1.093101 1.773258 0.000000 10 H 3.837437 1.090958 1.770566 1.781919 0.000000 11 C 2.620254 2.534615 2.819317 2.749030 3.474990 12 H 2.317173 3.478482 3.785674 3.769837 4.302581 13 H 3.620364 2.807703 3.229781 2.577738 3.774913 14 H 3.005433 2.749172 2.592867 3.028013 3.767128 15 H 2.004606 4.681717 5.217862 5.197932 5.057527 16 O 2.793675 4.779993 5.476704 5.113396 5.139563 17 H 3.385832 5.454919 6.208171 5.810106 5.666227 18 N 2.755353 2.477946 3.428416 2.763857 2.683362 19 O 3.147937 2.961939 3.899582 3.444379 2.619091 20 H 2.508271 2.899175 3.636206 3.652733 2.545005 21 H 3.723087 2.614037 3.654880 2.486149 2.840137 11 12 13 14 15 11 C 0.000000 12 H 1.089511 0.000000 13 H 1.092991 1.780144 0.000000 14 H 1.091143 1.771425 1.770489 0.000000 15 H 3.181461 2.380394 3.815206 3.952843 0.000000 16 O 3.328380 2.616527 3.683492 4.272494 1.027747 17 H 4.246025 3.566966 4.580904 5.195625 1.598116 18 N 2.459645 2.729485 2.676745 3.415118 2.864193 19 O 3.689576 3.932226 4.025563 4.515393 3.445737 20 H 3.624234 3.822715 4.205433 4.297844 3.262751 21 H 2.802985 3.231105 2.612297 3.763114 3.672874 16 17 18 19 20 16 O 0.000000 17 H 0.958409 0.000000 18 N 2.608603 3.133687 0.000000 19 O 3.284222 3.472544 1.396950 0.000000 20 H 3.400949 3.633246 1.839821 0.982428 0.000000 21 H 3.211052 3.705742 1.018140 1.949923 2.652585 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1570118 1.3875224 1.1847088 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1682753664 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.1539185627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.761041547 A.U. after 10 cycles Convg = 0.3896D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899776 -0.002853106 -0.005612485 2 8 -0.000172239 0.002522738 0.003134845 3 1 -0.000907511 0.000259879 0.000308462 4 8 -0.009319830 -0.003636842 -0.006379719 5 1 -0.001311520 -0.000568769 -0.000889058 6 1 0.009556441 -0.001602563 0.000615961 7 6 -0.000874715 -0.000388028 0.000806608 8 1 -0.000064608 -0.000010960 -0.000035383 9 1 -0.000247708 -0.000053849 0.000036119 10 1 0.000005502 -0.000025881 0.000026348 11 6 -0.000324998 0.000256946 0.000424401 12 1 -0.000021500 -0.000045574 0.000287001 13 1 -0.000029843 -0.000017473 0.000082590 14 1 0.000061327 -0.000037662 0.000087865 15 1 0.000638749 0.001433531 0.001299347 16 8 0.004728425 0.003888787 0.004577487 17 1 0.000288064 0.000237083 0.000236845 18 7 -0.003292356 0.002667897 0.001781309 19 8 0.001065326 -0.001170462 -0.001136979 20 1 -0.000287099 -0.001082498 0.000373566 21 1 -0.000389684 0.000226807 -0.000025128 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556441 RMS 0.002478331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.78377 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902207 -0.426476 0.085142 2 8 0 -0.324444 -0.634002 -1.124680 3 1 0 0.611012 0.954705 0.781507 4 8 0 2.065174 -0.973680 -0.881072 5 1 0 2.280838 -1.855815 -0.575777 6 1 0 0.913926 -0.880442 -1.013854 7 6 0 -2.419572 -0.369925 -0.030840 8 1 0 -2.766370 -1.336006 -0.399641 9 1 0 -2.896892 -0.173044 0.932740 10 1 0 -2.715927 0.399767 -0.744973 11 6 0 -0.436485 -1.373322 1.187698 12 1 0 0.651640 -1.412813 1.226885 13 1 0 -0.822337 -1.078488 2.166971 14 1 0 -0.813534 -2.370936 0.956921 15 1 0 2.243840 0.013426 0.175107 16 8 0 2.139659 0.717357 0.912080 17 1 0 2.669428 1.473561 0.655052 18 7 0 -0.425591 0.994247 0.519982 19 8 0 -0.561288 1.876596 -0.554376 20 1 0 -0.387200 1.259338 -1.299263 21 1 0 -0.982867 1.374869 1.282280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.356667 0.000000 3 H 2.163890 2.651908 0.000000 4 O 3.168336 2.425902 2.932137 0.000000 5 H 3.551281 2.929439 3.539712 0.958060 0.000000 6 H 2.170764 1.267508 2.585120 1.162625 1.735429 7 C 1.522841 2.378189 3.405729 4.604385 4.959705 8 H 2.130108 2.642251 4.248432 4.868970 5.076960 9 H 2.182067 3.326100 3.687828 5.343503 5.649444 10 H 2.159016 2.632878 3.702246 4.976325 5.484882 11 C 1.526120 2.430275 2.584947 3.270753 3.275132 12 H 2.165843 2.662545 2.409389 2.575733 2.469844 13 H 2.183005 3.358635 2.847433 4.199914 4.213858 14 H 2.132788 2.754852 3.622152 3.690190 3.491367 15 H 3.177927 2.950372 1.979862 1.456645 2.014761 16 O 3.353376 3.470788 1.552464 2.465877 2.975713 17 H 4.085526 4.070939 2.126565 2.951913 3.570811 18 N 1.560353 2.316535 1.069815 3.469812 4.080232 19 O 2.414405 2.585429 2.002187 3.889615 4.691378 20 H 2.241380 1.902408 2.327839 3.342961 4.164857 21 H 2.164369 3.203520 1.722719 4.414332 4.953934 6 7 8 9 10 6 H 0.000000 7 C 3.512713 0.000000 8 H 3.758906 1.090686 0.000000 9 H 4.337277 1.093198 1.773346 0.000000 10 H 3.858376 1.090981 1.770511 1.782016 0.000000 11 C 2.629330 2.534615 2.819468 2.749413 3.474898 12 H 2.318001 3.478768 3.786063 3.770361 4.302811 13 H 3.629254 2.807774 3.230027 2.578165 3.774962 14 H 3.014904 2.749377 2.593243 3.028480 3.767272 15 H 1.995320 4.683671 5.220489 5.199605 5.059160 16 O 2.786504 4.780990 5.477776 5.114693 5.140370 17 H 3.377627 5.455897 6.209182 5.811397 5.667024 18 N 2.767926 2.477969 3.428561 2.764103 2.683125 19 O 3.160480 2.962121 3.899633 3.444936 2.619126 20 H 2.520525 2.897228 3.633949 3.651316 2.543437 21 H 3.735838 2.613946 3.654940 2.486303 2.839733 11 12 13 14 15 11 C 0.000000 12 H 1.089547 0.000000 13 H 1.093062 1.779928 0.000000 14 H 1.091172 1.771331 1.770514 0.000000 15 H 3.183167 2.382330 3.815919 3.955243 0.000000 16 O 3.329178 2.617428 3.684187 4.273279 1.024452 17 H 4.246782 3.567859 4.581624 5.196374 1.594825 18 N 2.459948 2.730215 2.676978 3.415533 2.864752 19 O 3.689494 3.932467 4.025717 4.515437 3.445619 20 H 3.621920 3.821126 4.203517 4.295465 3.263194 21 H 2.803576 3.232005 2.612931 3.763720 3.673009 16 17 18 19 20 16 O 0.000000 17 H 0.958417 0.000000 18 N 2.609773 3.134825 0.000000 19 O 3.284729 3.473137 1.396854 0.000000 20 H 3.401293 3.634311 1.838858 0.982939 0.000000 21 H 3.212404 3.707076 1.018101 1.950068 2.651892 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1563297 1.3873478 1.1845494 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1471340095 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.1327884764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.761575942 A.U. after 10 cycles Convg = 0.3867D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899937 -0.003167092 -0.006334272 2 8 -0.001497055 0.002986286 0.003341099 3 1 -0.000975337 0.000276424 0.000331151 4 8 -0.008629733 -0.004047839 -0.006722614 5 1 -0.001349851 -0.000622085 -0.000956186 6 1 0.010427771 -0.001846221 0.000588052 7 6 -0.001069668 -0.000353305 0.001032306 8 1 -0.000073215 -0.000007180 -0.000031659 9 1 -0.000296176 -0.000050913 0.000044982 10 1 0.000006477 -0.000025288 0.000033349 11 6 -0.000377044 0.000290471 0.000458398 12 1 -0.000028831 -0.000046353 0.000325190 13 1 -0.000034416 -0.000023259 0.000091833 14 1 0.000069758 -0.000043282 0.000095512 15 1 0.000721907 0.001523644 0.001372511 16 8 0.004976383 0.004173506 0.004884017 17 1 0.000299729 0.000261814 0.000268247 18 7 -0.003509333 0.002970787 0.001986637 19 8 0.001178375 -0.001281922 -0.001218927 20 1 -0.000331138 -0.001220190 0.000428730 21 1 -0.000408539 0.000251998 -0.000018355 ------------------------------------------------------------------- Cartesian Forces: Max 0.010427771 RMS 0.002617729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.83001 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902061 -0.427025 0.084043 2 8 0 -0.324717 -0.633603 -1.124258 3 1 0 0.609034 0.955266 0.782184 4 8 0 2.064167 -0.974209 -0.881926 5 1 0 2.278168 -1.857113 -0.577716 6 1 0 0.935075 -0.884274 -1.012744 7 6 0 -2.419765 -0.369981 -0.030651 8 1 0 -2.766526 -1.336016 -0.399699 9 1 0 -2.897516 -0.173142 0.932836 10 1 0 -2.715916 0.399717 -0.744900 11 6 0 -0.436552 -1.373272 1.187775 12 1 0 0.651579 -1.412903 1.227560 13 1 0 -0.822413 -1.078536 2.167156 14 1 0 -0.813387 -2.371027 0.957119 15 1 0 2.245334 0.016503 0.177878 16 8 0 2.140293 0.717893 0.912705 17 1 0 2.670032 1.474106 0.655614 18 7 0 -0.426104 0.994689 0.520278 19 8 0 -0.561134 1.876429 -0.554533 20 1 0 -0.387897 1.256817 -1.298367 21 1 0 -0.983696 1.375389 1.282252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.354988 0.000000 3 H 2.163686 2.651587 0.000000 4 O 3.167178 2.425181 2.934203 0.000000 5 H 3.549216 2.927575 3.541866 0.958050 0.000000 6 H 2.187942 1.289320 2.590748 1.140198 1.714516 7 C 1.523100 2.377961 3.404497 4.603847 4.957965 8 H 2.129906 2.642120 4.247496 4.868166 5.074659 9 H 2.183288 3.326102 3.686718 5.343535 5.648471 10 H 2.158869 2.632393 3.700798 4.975504 5.482892 11 C 1.526535 2.430044 2.584539 3.270552 3.274258 12 H 2.166423 2.662989 2.410062 2.576390 2.470250 13 H 2.184072 3.358433 2.846671 4.200015 4.213562 14 H 2.132901 2.754917 3.621893 3.689648 3.489633 15 H 3.179878 2.953533 1.980894 1.462025 2.020504 16 O 3.354614 3.471603 1.555036 2.467733 2.978426 17 H 4.086666 4.071719 2.129067 2.953870 3.573749 18 N 1.561444 2.316487 1.068484 3.470473 4.080619 19 O 2.414521 2.584712 2.001161 3.889156 4.690577 20 H 2.238470 1.899471 2.326692 3.341185 4.162187 21 H 2.165886 3.203371 1.721441 4.415172 4.954625 6 7 8 9 10 6 H 0.000000 7 C 3.533264 0.000000 8 H 3.779119 1.090717 0.000000 9 H 4.356575 1.093297 1.773439 0.000000 10 H 3.879447 1.091005 1.770451 1.782118 0.000000 11 C 2.638705 2.534618 2.819617 2.749846 3.474798 12 H 2.319220 3.479072 3.786466 3.770935 4.303047 13 H 3.638443 2.807835 3.230266 2.578630 3.775004 14 H 3.024552 2.749604 2.593637 3.029007 3.767427 15 H 1.986394 4.685724 5.223183 5.201426 5.060867 16 O 2.779720 4.781999 5.478852 5.116040 5.141172 17 H 3.369785 5.456890 6.210203 5.812733 5.667819 18 N 2.780911 2.478010 3.428720 2.764401 2.682891 19 O 3.173339 2.962316 3.899683 3.445532 2.619160 20 H 2.533003 2.895179 3.631564 3.649827 2.541774 21 H 3.748969 2.613871 3.655018 2.486513 2.839342 11 12 13 14 15 11 C 0.000000 12 H 1.089579 0.000000 13 H 1.093135 1.779690 0.000000 14 H 1.091202 1.771233 1.770538 0.000000 15 H 3.184946 2.384343 3.816728 3.957688 0.000000 16 O 3.329980 2.618338 3.684892 4.274064 1.021251 17 H 4.247543 3.568766 4.582347 5.197130 1.591605 18 N 2.460265 2.730961 2.677224 3.415972 2.865426 19 O 3.689406 3.932714 4.025876 4.515485 3.445580 20 H 3.619480 3.819453 4.201491 4.292960 3.263677 21 H 2.804181 3.232908 2.613582 3.764352 3.673261 16 17 18 19 20 16 O 0.000000 17 H 0.958424 0.000000 18 N 2.610940 3.135954 0.000000 19 O 3.285225 3.473723 1.396753 0.000000 20 H 3.401620 3.635407 1.837836 0.983473 0.000000 21 H 3.213747 3.708389 1.018059 1.950225 2.651156 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1556341 1.3871027 1.1843371 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1254819478 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.1111477967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.762141472 A.U. after 10 cycles Convg = 0.3821D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854192 -0.003463914 -0.006955480 2 8 -0.002921212 0.003455121 0.003465579 3 1 -0.001023116 0.000290814 0.000356492 4 8 -0.007245305 -0.004540561 -0.006961917 5 1 -0.001347648 -0.000677245 -0.001014399 6 1 0.010718216 -0.002004871 0.000465442 7 6 -0.001271080 -0.000321269 0.001251722 8 1 -0.000084968 -0.000002748 -0.000027275 9 1 -0.000337813 -0.000048222 0.000053317 10 1 0.000005498 -0.000024553 0.000041492 11 6 -0.000428813 0.000317244 0.000485620 12 1 -0.000037902 -0.000047036 0.000366888 13 1 -0.000043311 -0.000025256 0.000096656 14 1 0.000078298 -0.000049211 0.000104404 15 1 0.000800127 0.001572128 0.001412634 16 8 0.005219198 0.004480144 0.005208405 17 1 0.000310455 0.000289237 0.000301822 18 7 -0.003732927 0.003273922 0.002190531 19 8 0.001295153 -0.001408794 -0.001310981 20 1 -0.000376213 -0.001339804 0.000480297 21 1 -0.000430831 0.000274875 -0.000011250 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718216 RMS 0.002702235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 0.87625 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901929 -0.427617 0.082861 2 8 0 -0.325166 -0.633148 -1.123830 3 1 0 0.606996 0.955850 0.782909 4 8 0 2.063381 -0.974802 -0.882798 5 1 0 2.275560 -1.858520 -0.579746 6 1 0 0.956022 -0.888289 -1.011973 7 6 0 -2.419991 -0.370032 -0.030428 8 1 0 -2.766708 -1.336017 -0.399748 9 1 0 -2.898207 -0.173235 0.932949 10 1 0 -2.715910 0.399670 -0.744809 11 6 0 -0.436627 -1.373218 1.187857 12 1 0 0.651502 -1.412994 1.228316 13 1 0 -0.822513 -1.078581 2.167341 14 1 0 -0.813225 -2.371130 0.957334 15 1 0 2.246966 0.019604 0.180671 16 8 0 2.140953 0.718466 0.913369 17 1 0 2.670651 1.474704 0.656240 18 7 0 -0.426646 0.995172 0.520602 19 8 0 -0.560967 1.876246 -0.554702 20 1 0 -0.388680 1.254102 -1.297383 21 1 0 -0.984570 1.375947 1.282237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.353145 0.000000 3 H 2.163539 2.651320 0.000000 4 O 3.166224 2.424867 2.936503 0.000000 5 H 3.547248 2.925977 3.544237 0.958028 0.000000 6 H 2.205189 1.311126 2.596973 1.118220 1.693916 7 C 1.523372 2.377614 3.403253 4.603575 4.956364 8 H 2.129672 2.641865 4.246553 4.867605 5.072463 9 H 2.184602 3.326019 3.685620 5.343857 5.647681 10 H 2.158696 2.631734 3.699319 4.974921 5.481007 11 C 1.526985 2.429820 2.584123 3.270533 3.273514 12 H 2.167067 2.663575 2.410766 2.577250 2.470860 13 H 2.185204 3.358210 2.845885 4.200298 4.213413 14 H 2.133029 2.755000 3.621636 3.689266 3.487976 15 H 3.181998 2.956970 1.982107 1.467485 2.026426 16 O 3.355947 3.472576 1.557688 2.469694 2.981337 17 H 4.087899 4.072666 2.131649 2.955925 3.576890 18 N 1.562638 2.316437 1.067131 3.471392 4.081206 19 O 2.414648 2.583906 2.000117 3.888872 4.689882 20 H 2.235325 1.896278 2.325498 3.339536 4.159519 21 H 2.167527 3.203191 1.720143 4.416265 4.955523 6 7 8 9 10 6 H 0.000000 7 C 3.553798 0.000000 8 H 3.799210 1.090750 0.000000 9 H 4.375969 1.093397 1.773538 0.000000 10 H 3.900422 1.091031 1.770383 1.782225 0.000000 11 C 2.648372 2.534627 2.819779 2.750330 3.474688 12 H 2.320979 3.479407 3.786909 3.771562 4.303305 13 H 3.647936 2.807876 3.230498 2.579124 3.775023 14 H 3.034341 2.749866 2.594076 3.029602 3.767603 15 H 1.978182 4.687949 5.226043 5.203452 5.062716 16 O 2.773565 4.783073 5.479992 5.117484 5.142013 17 H 3.362532 5.457948 6.211291 5.814160 5.668657 18 N 2.794276 2.478071 3.428902 2.764745 2.682650 19 O 3.186378 2.962532 3.899735 3.446182 2.619197 20 H 2.545490 2.892958 3.628978 3.648205 2.539958 21 H 3.762453 2.613803 3.655111 2.486759 2.838938 11 12 13 14 15 11 C 0.000000 12 H 1.089607 0.000000 13 H 1.093210 1.779416 0.000000 14 H 1.091235 1.771124 1.770561 0.000000 15 H 3.186856 2.386505 3.817666 3.960251 0.000000 16 O 3.330826 2.619309 3.685642 4.274892 1.018083 17 H 4.248347 3.569739 4.583109 5.197932 1.588392 18 N 2.460610 2.731762 2.677483 3.416455 2.866267 19 O 3.689307 3.932980 4.026031 4.515539 3.445632 20 H 3.616839 3.817661 4.199278 4.290256 3.264239 21 H 2.804828 3.233857 2.614265 3.765037 3.673681 16 17 18 19 20 16 O 0.000000 17 H 0.958432 0.000000 18 N 2.612163 3.137133 0.000000 19 O 3.285735 3.474331 1.396643 0.000000 20 H 3.401966 3.636594 1.836724 0.984033 0.000000 21 H 3.215157 3.709753 1.018016 1.950406 2.650353 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1548854 1.3867607 1.1840525 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1005352852 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.0862125454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.762708457 A.U. after 10 cycles Convg = 0.3794D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 9.72D-02 6.71D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.22D-02 2.38D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.51D-04 3.32D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 1.96D-06 1.64D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.07D-08 1.36D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 6.12D-11 9.42D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 313 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759840 -0.003727824 -0.007406993 2 8 -0.004337778 0.003910992 0.003471440 3 1 -0.001039840 0.000303322 0.000384603 4 8 -0.005055381 -0.005106106 -0.007061826 5 1 -0.001300687 -0.000735060 -0.001058909 6 1 0.010213951 -0.002039817 0.000235791 7 6 -0.001464432 -0.000291835 0.001455284 8 1 -0.000104591 -0.000002277 -0.000024338 9 1 -0.000370685 -0.000045481 0.000063725 10 1 0.000000272 -0.000019479 0.000047175 11 6 -0.000472304 0.000323382 0.000508076 12 1 -0.000044181 -0.000049301 0.000408434 13 1 -0.000063222 -0.000023817 0.000101942 14 1 0.000087163 -0.000057136 0.000111510 15 1 0.000864456 0.001552201 0.001396785 16 8 0.005416740 0.004804335 0.005536834 17 1 0.000319790 0.000324814 0.000338278 18 7 -0.003954410 0.003571596 0.002394947 19 8 0.001422864 -0.001560793 -0.001422512 20 1 -0.000418063 -0.001428015 0.000521155 21 1 -0.000459502 0.000296299 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213951 RMS 0.002723859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 0.92248 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901810 -0.428297 0.081533 2 8 0 -0.325833 -0.632600 -1.123381 3 1 0 0.604823 0.956502 0.783758 4 8 0 2.062900 -0.975524 -0.883738 5 1 0 2.272933 -1.860157 -0.582002 6 1 0 0.976272 -0.892488 -1.011786 7 6 0 -2.420268 -0.370083 -0.030156 8 1 0 -2.766954 -1.336010 -0.399792 9 1 0 -2.898999 -0.173330 0.933090 10 1 0 -2.715918 0.399627 -0.744695 11 6 0 -0.436714 -1.373162 1.187948 12 1 0 0.651403 -1.413096 1.229212 13 1 0 -0.822672 -1.078624 2.167532 14 1 0 -0.813031 -2.371259 0.957582 15 1 0 2.248838 0.022778 0.183539 16 8 0 2.141687 0.719130 0.914130 17 1 0 2.671328 1.475424 0.657000 18 7 0 -0.427265 0.995737 0.520981 19 8 0 -0.560769 1.876026 -0.554901 20 1 0 -0.389608 1.251049 -1.296250 21 1 0 -0.985575 1.376585 1.282238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351039 0.000000 3 H 2.163500 2.651140 0.000000 4 O 3.165551 2.425092 2.939261 0.000000 5 H 3.545349 2.924649 3.547036 0.957985 0.000000 6 H 2.222164 1.332468 2.603981 1.097293 1.674046 7 C 1.523672 2.377123 3.401979 4.603690 4.954896 8 H 2.129407 2.641484 4.245619 4.867406 5.070344 9 H 2.186074 3.325836 3.684507 5.344607 5.647103 10 H 2.158494 2.630856 3.697783 4.974683 5.479209 11 C 1.527494 2.429602 2.583700 3.270790 3.272931 12 H 2.167825 2.664367 2.411554 2.578440 2.471785 13 H 2.186454 3.357960 2.845051 4.200882 4.213491 14 H 2.133177 2.755123 3.621398 3.689108 3.486362 15 H 3.184409 2.960826 1.983655 1.473180 2.032751 16 O 3.357482 3.473799 1.560543 2.471920 2.984688 17 H 4.089332 4.073879 2.134430 2.958243 3.580495 18 N 1.564027 2.316397 1.065738 3.472755 4.082129 19 O 2.414800 2.582938 1.999033 3.888843 4.689313 20 H 2.231780 1.892640 2.324238 3.338051 4.156787 21 H 2.169403 3.202980 1.718813 4.417812 4.956790 6 7 8 9 10 6 H 0.000000 7 C 3.573932 0.000000 8 H 3.818768 1.090796 0.000000 9 H 4.395163 1.093498 1.773650 0.000000 10 H 3.920863 1.091068 1.770311 1.782347 0.000000 11 C 2.658271 2.534646 2.819985 2.750890 3.474573 12 H 2.323499 3.479805 3.787447 3.772275 4.303617 13 H 3.657720 2.807878 3.230732 2.579639 3.775006 14 H 3.044139 2.750189 2.594613 3.030306 3.767829 15 H 1.971278 4.690475 5.229220 5.205815 5.064823 16 O 2.768512 4.784297 5.481309 5.119118 5.142967 17 H 3.356347 5.459160 6.212558 5.815768 5.669613 18 N 2.807968 2.478160 3.429141 2.765143 2.682390 19 O 3.199360 2.962786 3.899806 3.446925 2.619245 20 H 2.557596 2.890440 3.626057 3.646349 2.537884 21 H 3.776252 2.613727 3.655230 2.487032 2.838483 11 12 13 14 15 11 C 0.000000 12 H 1.089631 0.000000 13 H 1.093299 1.779105 0.000000 14 H 1.091275 1.770996 1.770587 0.000000 15 H 3.188992 2.388925 3.818833 3.963029 0.000000 16 O 3.331789 2.620422 3.686512 4.275834 1.014963 17 H 4.249267 3.570864 4.583984 5.198854 1.585195 18 N 2.461019 2.732689 2.677769 3.417030 2.867411 19 O 3.689191 3.933285 4.026188 4.515603 3.445825 20 H 3.613854 3.815669 4.196750 4.287209 3.264938 21 H 2.805574 3.234938 2.615021 3.765834 3.674420 16 17 18 19 20 16 O 0.000000 17 H 0.958444 0.000000 18 N 2.613541 3.138452 0.000000 19 O 3.286293 3.475001 1.396515 0.000000 20 H 3.402377 3.637974 1.835465 0.984628 0.000000 21 H 3.216756 3.711285 1.017972 1.950635 2.649441 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1540111 1.3862673 1.1836549 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.0658189115 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.0515075120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.763240931 A.U. after 10 cycles Convg = 0.3773D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552974 -0.003930216 -0.007550305 2 8 -0.005638744 0.004284386 0.003269539 3 1 -0.001026152 0.000315592 0.000421226 4 8 -0.002055778 -0.005768312 -0.007080877 5 1 -0.001188957 -0.000799653 -0.001083791 6 1 0.008786931 -0.001938347 -0.000041495 7 6 -0.001675306 -0.000287967 0.001605832 8 1 -0.000122712 0.000012756 -0.000014268 9 1 -0.000375948 -0.000044643 0.000068371 10 1 -0.000008730 -0.000025079 0.000065338 11 6 -0.000525092 0.000333769 0.000493594 12 1 -0.000043367 -0.000038241 0.000422746 13 1 -0.000078932 -0.000011322 0.000068656 14 1 0.000094798 -0.000063515 0.000129151 15 1 0.000921514 0.001454218 0.001320915 16 8 0.005670957 0.005201422 0.005938124 17 1 0.000323466 0.000349986 0.000379840 18 7 -0.004194087 0.003846866 0.002580521 19 8 0.001539519 -0.001729253 -0.001541733 20 1 -0.000466238 -0.001466325 0.000551824 21 1 -0.000490118 0.000303877 -0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786931 RMS 0.002709777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 0.96869 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901732 -0.429089 0.080055 2 8 0 -0.326751 -0.631943 -1.122925 3 1 0 0.602455 0.957259 0.784797 4 8 0 2.062809 -0.976429 -0.884792 5 1 0 2.270306 -1.862131 -0.584565 6 1 0 0.995223 -0.896839 -1.012149 7 6 0 -2.420619 -0.370141 -0.029828 8 1 0 -2.767278 -1.335975 -0.399817 9 1 0 -2.899870 -0.173434 0.933264 10 1 0 -2.715961 0.399571 -0.744526 11 6 0 -0.436821 -1.373096 1.188039 12 1 0 0.651296 -1.413165 1.230202 13 1 0 -0.822890 -1.078616 2.167659 14 1 0 -0.812800 -2.371420 0.957911 15 1 0 2.251045 0.026044 0.186540 16 8 0 2.142550 0.719932 0.915042 17 1 0 2.672104 1.476296 0.657944 18 7 0 -0.427997 0.996410 0.521433 19 8 0 -0.560531 1.875754 -0.555139 20 1 0 -0.390762 1.247605 -1.294943 21 1 0 -0.986786 1.377308 1.282234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.348671 0.000000 3 H 2.163608 2.651112 0.000000 4 O 3.165283 2.425980 2.942672 0.000000 5 H 3.543607 2.923679 3.550471 0.957946 0.000000 6 H 2.238333 1.352795 2.611697 1.078098 1.655432 7 C 1.523997 2.376485 3.400674 4.604311 4.953639 8 H 2.129081 2.640969 4.244684 4.867671 5.068355 9 H 2.187666 3.325520 3.683312 5.345869 5.646788 10 H 2.158249 2.629740 3.696178 4.974907 5.477567 11 C 1.528044 2.429398 2.583264 3.271410 3.272585 12 H 2.168672 2.665349 2.412401 2.579982 2.473083 13 H 2.187737 3.357620 2.844065 4.201805 4.213845 14 H 2.133352 2.755340 3.621191 3.689266 3.484845 15 H 3.187238 2.965245 1.985679 1.479236 2.039652 16 O 3.359330 3.475388 1.563707 2.474551 2.988677 17 H 4.091058 4.075451 2.137508 2.960935 3.584741 18 N 1.565658 2.316397 1.064296 3.474720 4.083543 19 O 2.414993 2.581779 1.997899 3.889156 4.688955 20 H 2.227782 1.888488 2.322951 3.336849 4.154080 21 H 2.171528 3.202737 1.717431 4.419967 4.958583 6 7 8 9 10 6 H 0.000000 7 C 3.593096 0.000000 8 H 3.837213 1.090825 0.000000 9 H 4.413580 1.093582 1.773749 0.000000 10 H 3.940201 1.091090 1.770192 1.782452 0.000000 11 C 2.668032 2.534674 2.820229 2.751492 3.474426 12 H 2.326588 3.480263 3.788082 3.773047 4.303949 13 H 3.667391 2.807779 3.230915 2.580102 3.774861 14 H 3.053599 2.750605 2.595295 3.031107 3.768117 15 H 1.966128 4.693423 5.232827 5.208581 5.067303 16 O 2.764845 4.785765 5.482884 5.120979 5.144115 17 H 3.351554 5.460604 6.214066 5.817586 5.670759 18 N 2.821669 2.478284 3.429425 2.765555 2.682098 19 O 3.211931 2.963094 3.899880 3.447756 2.619325 20 H 2.568962 2.887549 3.622702 3.644157 2.535483 21 H 3.790025 2.613610 3.655318 2.487261 2.837917 11 12 13 14 15 11 C 0.000000 12 H 1.089670 0.000000 13 H 1.093354 1.778756 0.000000 14 H 1.091316 1.770868 1.770575 0.000000 15 H 3.191428 2.391599 3.820233 3.966105 0.000000 16 O 3.332933 2.621691 3.687500 4.276960 1.011912 17 H 4.250348 3.572133 4.584954 5.199948 1.582007 18 N 2.461503 2.733729 2.678009 3.417727 2.868977 19 O 3.689038 3.933568 4.026260 4.515689 3.446227 20 H 3.610456 3.813389 4.193764 4.283784 3.265907 21 H 2.806431 3.236164 2.615798 3.766751 3.675596 16 17 18 19 20 16 O 0.000000 17 H 0.958444 0.000000 18 N 2.615163 3.139993 0.000000 19 O 3.286945 3.475784 1.396360 0.000000 20 H 3.402960 3.639673 1.834041 0.985243 0.000000 21 H 3.218651 3.713087 1.017913 1.950919 2.648378 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1529576 1.3855682 1.1831038 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.0152821650 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 472.0009819373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.763706009 A.U. after 10 cycles Convg = 0.3681D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249793 -0.004046704 -0.007342544 2 8 -0.006694945 0.004576704 0.002863980 3 1 -0.000963444 0.000324342 0.000461551 4 8 0.001555307 -0.006471274 -0.006954831 5 1 -0.001021517 -0.000847503 -0.001088766 6 1 0.006511140 -0.001692149 -0.000375777 7 6 -0.001851812 -0.000295496 0.001712063 8 1 -0.000157455 0.000012025 -0.000009147 9 1 -0.000364441 -0.000043763 0.000081449 10 1 -0.000027798 -0.000018048 0.000074458 11 6 -0.000539478 0.000314425 0.000434345 12 1 -0.000034824 -0.000018310 0.000408233 13 1 -0.000112184 0.000014504 0.000048933 14 1 0.000102968 -0.000073830 0.000143867 15 1 0.000947861 0.001270247 0.001178838 16 8 0.005864886 0.005586061 0.006320767 17 1 0.000331334 0.000393707 0.000421205 18 7 -0.004416756 0.004080360 0.002748495 19 8 0.001661984 -0.001928771 -0.001681327 20 1 -0.000504364 -0.001448015 0.000551357 21 1 -0.000536256 0.000311487 0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007342544 RMS 0.002702021 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= -0.0007501594 Current lowest Hessian eigenvalue = 0.0000105554 Pt133 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04615 NET REACTION COORDINATE UP TO THIS POINT = 1.01484 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901727 -0.430068 0.078370 2 8 0 -0.328026 -0.631098 -1.122472 3 1 0 0.599812 0.958211 0.786197 4 8 0 2.063377 -0.977664 -0.886050 5 1 0 2.267667 -1.864697 -0.587674 6 1 0 1.010944 -0.901191 -1.013540 7 6 0 -2.421087 -0.370218 -0.029411 8 1 0 -2.767801 -1.335926 -0.399828 9 1 0 -2.900849 -0.173563 0.933517 10 1 0 -2.716082 0.399522 -0.744283 11 6 0 -0.436949 -1.373026 1.188132 12 1 0 0.651190 -1.413174 1.231323 13 1 0 -0.823271 -1.078521 2.167722 14 1 0 -0.812487 -2.371651 0.958353 15 1 0 2.253749 0.029371 0.189703 16 8 0 2.143635 0.720982 0.916222 17 1 0 2.673061 1.477490 0.659233 18 7 0 -0.428938 0.997276 0.522021 19 8 0 -0.560217 1.875381 -0.555461 20 1 0 -0.392266 1.243571 -1.293401 21 1 0 -0.988423 1.378201 1.282231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345945 0.000000 3 H 2.164014 2.651377 0.000000 4 O 3.165724 2.427923 2.947209 0.000000 5 H 3.542151 2.923251 3.555006 0.957909 0.000000 6 H 2.252229 1.370276 2.620201 1.062881 1.639835 7 C 1.524354 2.375657 3.399378 4.605783 4.952730 8 H 2.128728 2.640359 4.243882 4.868782 5.066638 9 H 2.189420 3.325034 3.682016 5.347985 5.646903 10 H 2.157976 2.628310 3.694544 4.975939 5.476218 11 C 1.528646 2.429241 2.582845 3.272640 3.272640 12 H 2.169643 2.666620 2.413347 2.582095 2.474999 13 H 2.189073 3.357206 2.842895 4.203383 4.214756 14 H 2.133560 2.755732 3.621077 3.689934 3.483468 15 H 3.190691 2.970451 1.988481 1.485801 2.047437 16 O 3.361717 3.477571 1.567346 2.477907 2.993797 17 H 4.093322 4.077638 2.141058 2.964354 3.590172 18 N 1.567694 2.316493 1.062845 3.477741 4.085827 19 O 2.415257 2.580281 1.996726 3.890038 4.688938 20 H 2.223145 1.883541 2.321719 3.336166 4.151461 21 H 2.174082 3.202499 1.716080 4.423237 4.961356 6 7 8 9 10 6 H 0.000000 7 C 3.609609 0.000000 8 H 3.852862 1.090876 0.000000 9 H 4.429740 1.093652 1.773865 0.000000 10 H 3.956650 1.091129 1.770057 1.782577 0.000000 11 C 2.677010 2.534727 2.820614 2.752152 3.474277 12 H 2.330442 3.480818 3.788947 3.773898 4.304348 13 H 3.676441 2.807509 3.231063 2.580416 3.774536 14 H 3.061946 2.751183 2.596273 3.032072 3.768560 15 H 1.964256 4.696996 5.237131 5.211940 5.070361 16 O 2.763768 4.787654 5.484984 5.123215 5.145626 17 H 3.349466 5.462472 6.216099 5.819766 5.672278 18 N 2.834675 2.478463 3.429856 2.765961 2.681766 19 O 3.223000 2.963492 3.900018 3.448738 2.619460 20 H 2.578241 2.884111 3.618762 3.641486 2.532601 21 H 3.803112 2.613409 3.655406 2.487358 2.837143 11 12 13 14 15 11 C 0.000000 12 H 1.089736 0.000000 13 H 1.093423 1.778445 0.000000 14 H 1.091365 1.770745 1.770557 0.000000 15 H 3.194281 2.394599 3.822045 3.969575 0.000000 16 O 3.334399 2.623224 3.688765 4.278411 1.009099 17 H 4.251745 3.573680 4.586182 5.201384 1.579028 18 N 2.462132 2.734969 2.678201 3.418649 2.871251 19 O 3.688829 3.933790 4.026222 4.515811 3.446944 20 H 3.606463 3.810686 4.190137 4.279814 3.267304 21 H 2.807530 3.237699 2.616650 3.767923 3.677586 16 17 18 19 20 16 O 0.000000 17 H 0.958457 0.000000 18 N 2.617224 3.141946 0.000000 19 O 3.287750 3.476763 1.396163 0.000000 20 H 3.403869 3.641940 1.832420 0.985873 0.000000 21 H 3.221131 3.715433 1.017864 1.951323 2.647151 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1515701 1.3845256 1.1823002 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.9298467024 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.9155569764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.764093568 A.U. after 9 cycles Convg = 0.9653D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214556 -0.004007275 -0.006542303 2 8 -0.007219438 0.004678753 0.002122762 3 1 -0.000855170 0.000330056 0.000503695 4 8 0.004848763 -0.007118956 -0.006756293 5 1 -0.000788594 -0.000878801 -0.001062121 6 1 0.004065950 -0.001283084 -0.000678028 7 6 -0.002000831 -0.000339290 0.001714152 8 1 -0.000199523 0.000020737 0.000001843 9 1 -0.000314144 -0.000045041 0.000093426 10 1 -0.000054407 -0.000015405 0.000092292 11 6 -0.000524545 0.000267346 0.000336515 12 1 -0.000042697 0.000012391 0.000375246 13 1 -0.000148647 0.000051122 -0.000002989 14 1 0.000111192 -0.000084666 0.000161793 15 1 0.000928381 0.001009157 0.000982458 16 8 0.006024044 0.005935506 0.006641979 17 1 0.000327128 0.000424926 0.000463702 18 7 -0.004602262 0.004227650 0.002885280 19 8 0.001775287 -0.002152570 -0.001838003 20 1 -0.000530372 -0.001337744 0.000511554 21 1 -0.000585557 0.000305188 -0.000006959 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219438 RMS 0.002724667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04605 NET REACTION COORDINATE UP TO THIS POINT = 1.06089 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901868 -0.431189 0.076674 2 8 0 -0.329581 -0.630097 -1.122123 3 1 0 0.597054 0.959354 0.787988 4 8 0 2.064652 -0.979244 -0.887495 5 1 0 2.265351 -1.867799 -0.591238 6 1 0 1.021921 -0.904857 -1.016028 7 6 0 -2.421678 -0.370326 -0.028932 8 1 0 -2.768577 -1.335844 -0.399801 9 1 0 -2.901799 -0.173724 0.933869 10 1 0 -2.716328 0.399478 -0.743931 11 6 0 -0.437097 -1.372959 1.188208 12 1 0 0.651047 -1.413068 1.232523 13 1 0 -0.823858 -1.078265 2.167613 14 1 0 -0.812091 -2.371962 0.958942 15 1 0 2.256808 0.032446 0.192822 16 8 0 2.144947 0.722282 0.917672 17 1 0 2.674183 1.479004 0.660884 18 7 0 -0.430085 0.998319 0.522742 19 8 0 -0.559824 1.874895 -0.555873 20 1 0 -0.394108 1.239253 -1.291786 21 1 0 -0.990542 1.379237 1.282181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.343202 0.000000 3 H 2.164797 2.652081 0.000000 4 O 3.167054 2.430907 2.952838 0.000000 5 H 3.541360 2.923597 3.560657 0.957903 0.000000 6 H 2.262592 1.383223 2.628739 1.053253 1.629056 7 C 1.524690 2.374746 3.398257 4.608153 4.952459 8 H 2.128387 2.639797 4.243377 4.870843 5.065575 9 H 2.191072 3.324408 3.680641 5.350875 5.647591 10 H 2.157700 2.626712 3.693066 4.977877 5.475490 11 C 1.529199 2.429204 2.582505 3.274493 3.273304 12 H 2.170627 2.668152 2.414315 2.584755 2.477672 13 H 2.190164 3.356714 2.841522 4.205589 4.216377 14 H 2.133789 2.756400 3.621130 3.691157 3.482511 15 H 3.194634 2.976147 1.992026 1.492490 2.055664 16 O 3.364648 3.480371 1.571304 2.481988 2.999971 17 H 4.096131 4.080444 2.144915 2.968500 3.596671 18 N 1.570048 2.316770 1.061549 3.481844 4.089127 19 O 2.415602 2.578495 1.995631 3.891524 4.689416 20 H 2.218306 1.878142 2.320819 3.336267 4.149368 21 H 2.176867 3.202338 1.714931 4.427656 4.965257 6 7 8 9 10 6 H 0.000000 7 C 3.621941 0.000000 8 H 3.864370 1.090921 0.000000 9 H 4.442098 1.093688 1.773964 0.000000 10 H 3.968606 1.091165 1.769887 1.782687 0.000000 11 C 2.684494 2.534810 2.821160 2.752746 3.474131 12 H 2.334911 3.481411 3.790023 3.774637 4.304755 13 H 3.684093 2.806959 3.231082 2.580341 3.773892 14 H 3.068632 2.751947 2.597606 3.033111 3.769188 15 H 1.965910 4.701025 5.241938 5.215639 5.073885 16 O 2.765495 4.789981 5.487653 5.125694 5.147536 17 H 3.350343 5.464766 6.218686 5.822166 5.674196 18 N 2.845736 2.478705 3.430445 2.766240 2.681414 19 O 3.231204 2.963981 3.900230 3.449785 2.619681 20 H 2.584257 2.880379 3.614535 3.638483 2.529442 21 H 3.814296 2.613070 3.655425 2.487149 2.836088 11 12 13 14 15 11 C 0.000000 12 H 1.089785 0.000000 13 H 1.093464 1.778154 0.000000 14 H 1.091416 1.770621 1.770502 0.000000 15 H 3.197356 2.397699 3.824132 3.973193 0.000000 16 O 3.336193 2.624993 3.690275 4.280202 1.006874 17 H 4.253450 3.575463 4.587609 5.203162 1.576647 18 N 2.462896 2.736316 2.678220 3.419795 2.874222 19 O 3.688555 3.933862 4.025947 4.515983 3.447982 20 H 3.602203 3.807793 4.186050 4.275670 3.269220 21 H 2.808864 3.239483 2.617459 3.769327 3.680467 16 17 18 19 20 16 O 0.000000 17 H 0.958467 0.000000 18 N 2.619724 3.144300 0.000000 19 O 3.288714 3.477935 1.395933 0.000000 20 H 3.405255 3.644833 1.830807 0.986443 0.000000 21 H 3.224244 3.718357 1.017820 1.951829 2.645871 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1498309 1.3831219 1.1812411 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.8014672664 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.7871867753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.764423729 A.U. after 9 cycles Convg = 0.6662D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753075 -0.003798170 -0.005309731 2 8 -0.007191155 0.004602209 0.001169734 3 1 -0.000739554 0.000332404 0.000536546 4 8 0.006848656 -0.007549422 -0.006594826 5 1 -0.000560940 -0.000869501 -0.001014585 6 1 0.002388227 -0.000864004 -0.000778842 7 6 -0.002099159 -0.000412718 0.001628106 8 1 -0.000247146 0.000024707 0.000013949 9 1 -0.000242193 -0.000047989 0.000109313 10 1 -0.000085670 -0.000009439 0.000110655 11 6 -0.000500607 0.000195693 0.000197415 12 1 -0.000037548 0.000049602 0.000314421 13 1 -0.000187107 0.000093693 -0.000055610 14 1 0.000117550 -0.000094882 0.000177763 15 1 0.000861360 0.000762540 0.000807376 16 8 0.006117101 0.006126308 0.006807987 17 1 0.000320328 0.000446092 0.000491005 18 7 -0.004698570 0.004240364 0.002959122 19 8 0.001857144 -0.002350595 -0.001975947 20 1 -0.000533957 -0.001171608 0.000433453 21 1 -0.000633684 0.000294716 -0.000027303 ------------------------------------------------------------------- Cartesian Forces: Max 0.007549422 RMS 0.002733385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04605 NET REACTION COORDINATE UP TO THIS POINT = 1.10694 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902184 -0.432335 0.075209 2 8 0 -0.331237 -0.629029 -1.121958 3 1 0 0.594388 0.960612 0.790043 4 8 0 2.066383 -0.981046 -0.889041 5 1 0 2.263589 -1.871111 -0.594934 6 1 0 1.029118 -0.907495 -1.018883 7 6 0 -2.422349 -0.370470 -0.028439 8 1 0 -2.769593 -1.335748 -0.399724 9 1 0 -2.902587 -0.173911 0.934319 10 1 0 -2.716706 0.399454 -0.743478 11 6 0 -0.437250 -1.372910 1.188246 12 1 0 0.650907 -1.412812 1.233588 13 1 0 -0.824614 -1.077843 2.167325 14 1 0 -0.811638 -2.372339 0.959635 15 1 0 2.259881 0.035077 0.195735 16 8 0 2.146398 0.723728 0.919278 17 1 0 2.675390 1.480716 0.662746 18 7 0 -0.431351 0.999449 0.523542 19 8 0 -0.559380 1.874325 -0.556351 20 1 0 -0.396088 1.235110 -1.290340 21 1 0 -0.993024 1.380349 1.282045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.340850 0.000000 3 H 2.165876 2.653203 0.000000 4 O 3.169109 2.434491 2.959075 0.000000 5 H 3.541368 2.924661 3.566938 0.957917 0.000000 6 H 2.269965 1.392384 2.636480 1.047944 1.622408 7 C 1.524950 2.373898 3.397410 4.611091 4.952864 8 H 2.128128 2.639442 4.243252 4.873592 5.065337 9 H 2.192365 3.323741 3.679238 5.354136 5.648759 10 H 2.157454 2.625165 3.691873 4.980453 5.475479 11 C 1.529606 2.429329 2.582280 3.276714 3.274517 12 H 2.171467 2.669741 2.415175 2.587575 2.480780 13 H 2.190810 3.356224 2.840030 4.208159 4.218571 14 H 2.134015 2.757343 3.621358 3.692736 3.482088 15 H 3.198696 2.981819 1.995916 1.498895 2.063668 16 O 3.367906 3.483571 1.575294 2.486498 3.006619 17 H 4.099269 4.083626 2.148786 2.973080 3.603621 18 N 1.572480 2.317247 1.060506 3.486607 4.093141 19 O 2.416002 2.576576 1.994700 3.893387 4.690302 20 H 2.213873 1.872852 2.320428 3.337087 4.148021 21 H 2.179571 3.202310 1.714095 4.432806 4.969966 6 7 8 9 10 6 H 0.000000 7 C 3.630703 0.000000 8 H 3.872591 1.090960 0.000000 9 H 4.451005 1.093694 1.774042 0.000000 10 H 3.976828 1.091196 1.769715 1.782780 0.000000 11 C 2.690402 2.534921 2.821852 2.753173 3.474010 12 H 2.339233 3.481967 3.791235 3.775150 4.305103 13 H 3.690157 2.806156 3.230975 2.579800 3.772955 14 H 3.073871 2.752846 2.599223 3.034104 3.769975 15 H 1.969394 4.705104 5.246841 5.219220 5.077530 16 O 2.768694 4.792587 5.490735 5.128180 5.149727 17 H 3.352855 5.467319 6.221668 5.824549 5.676380 18 N 2.854554 2.478998 3.431172 2.766318 2.681078 19 O 3.236632 2.964532 3.900531 3.450795 2.619984 20 H 2.587597 2.876807 3.610546 3.635518 2.526391 21 H 3.823291 2.612605 3.655370 2.486578 2.834780 11 12 13 14 15 11 C 0.000000 12 H 1.089832 0.000000 13 H 1.093486 1.777985 0.000000 14 H 1.091461 1.770531 1.770425 0.000000 15 H 3.200316 2.400483 3.826208 3.976610 0.000000 16 O 3.338184 2.626802 3.691909 4.282200 1.005302 17 H 4.255333 3.577275 4.589119 5.205146 1.574998 18 N 2.463727 2.737599 2.678025 3.421074 2.877534 19 O 3.688234 3.933694 4.025426 4.516193 3.449159 20 H 3.598173 3.804984 4.181966 4.271857 3.271493 21 H 2.810359 3.241389 2.618166 3.770877 3.683913 16 17 18 19 20 16 O 0.000000 17 H 0.958474 0.000000 18 N 2.622484 3.146877 0.000000 19 O 3.289770 3.479204 1.395697 0.000000 20 H 3.407075 3.648129 1.829467 0.986915 0.000000 21 H 3.227804 3.721675 1.017785 1.952372 2.644729 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1478709 1.3814836 1.1800268 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.6409309642 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.6266585683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.764723434 A.U. after 9 cycles Convg = 0.4566D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001231500 -0.003491024 -0.004071135 2 8 -0.006855915 0.004442023 0.000286531 3 1 -0.000663503 0.000332718 0.000554821 4 8 0.007599468 -0.007710279 -0.006479662 5 1 -0.000390689 -0.000834148 -0.000959636 6 1 0.001624268 -0.000562767 -0.000711716 7 6 -0.002161187 -0.000494843 0.001516025 8 1 -0.000287071 0.000025571 0.000026780 9 1 -0.000178861 -0.000051839 0.000126409 10 1 -0.000112303 -0.000002467 0.000128712 11 6 -0.000473529 0.000121606 0.000053494 12 1 -0.000030469 0.000086642 0.000243845 13 1 -0.000209621 0.000126032 -0.000095322 14 1 0.000121986 -0.000103244 0.000187483 15 1 0.000779407 0.000612685 0.000709839 16 8 0.006140538 0.006119185 0.006795117 17 1 0.000313896 0.000450269 0.000495296 18 7 -0.004700541 0.004136615 0.002965984 19 8 0.001899659 -0.002475954 -0.002067905 20 1 -0.000515479 -0.001017541 0.000348368 21 1 -0.000668555 0.000290759 -0.000053327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007710279 RMS 0.002694855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04616 NET REACTION COORDINATE UP TO THIS POINT = 1.15311 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902658 -0.433440 0.074029 2 8 0 -0.332893 -0.627942 -1.121974 3 1 0 0.591818 0.961928 0.792249 4 8 0 2.068312 -0.982963 -0.890642 5 1 0 2.262318 -1.874416 -0.598580 6 1 0 1.034656 -0.909331 -1.021526 7 6 0 -2.423076 -0.370648 -0.027952 8 1 0 -2.770790 -1.335654 -0.399595 9 1 0 -2.903210 -0.174125 0.934856 10 1 0 -2.717191 0.399455 -0.742935 11 6 0 -0.437402 -1.372880 1.188241 12 1 0 0.650783 -1.412405 1.234424 13 1 0 -0.825454 -1.077305 2.166906 14 1 0 -0.811149 -2.372762 0.960384 15 1 0 2.262812 0.037401 0.198507 16 8 0 2.147926 0.725234 0.920957 17 1 0 2.676636 1.482506 0.664672 18 7 0 -0.432679 1.000602 0.524380 19 8 0 -0.558905 1.873703 -0.556871 20 1 0 -0.398054 1.231283 -1.289135 21 1 0 -0.995732 1.381523 1.281805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338987 0.000000 3 H 2.167106 2.654624 0.000000 4 O 3.171629 2.438307 2.965596 0.000000 5 H 3.542017 2.926219 3.573489 0.957928 0.000000 6 H 2.275938 1.399807 2.643387 1.044509 1.617846 7 C 1.525127 2.373173 3.396773 4.614296 4.953771 8 H 2.127963 2.639324 4.243407 4.876724 5.065771 9 H 2.193280 3.323105 3.677795 5.357490 5.650230 10 H 2.157238 2.623755 3.690895 4.983366 5.476024 11 C 1.529863 2.429598 2.582137 3.279084 3.276088 12 H 2.172111 2.671257 2.415875 2.590312 2.484030 13 H 2.191040 3.355782 2.838452 4.210864 4.221094 14 H 2.134237 2.758503 3.621704 3.694473 3.482085 15 H 3.202716 2.987313 1.999876 1.505064 2.071327 16 O 3.371332 3.486992 1.579261 2.491218 3.013347 17 H 4.102566 4.086974 2.152613 2.977851 3.610594 18 N 1.574856 2.317886 1.059643 3.491672 4.097533 19 O 2.416424 2.574616 1.993896 3.895409 4.691421 20 H 2.210009 1.867861 2.320465 3.338360 4.147265 21 H 2.182081 3.202414 1.713487 4.438320 4.975126 6 7 8 9 10 6 H 0.000000 7 C 3.637757 0.000000 8 H 3.879429 1.090991 0.000000 9 H 4.458110 1.093686 1.774103 0.000000 10 H 3.983326 1.091221 1.769564 1.782857 0.000000 11 C 2.695348 2.535053 2.822642 2.753439 3.473910 12 H 2.343022 3.482450 3.792502 3.775439 4.305349 13 H 3.695175 2.805202 3.230790 2.578905 3.771825 14 H 3.078407 2.753830 2.601025 3.035025 3.770873 15 H 1.973107 4.709069 5.251682 5.222523 5.081125 16 O 2.772078 4.795356 5.494078 5.130597 5.152090 17 H 3.355629 5.470005 6.224880 5.826843 5.678708 18 N 2.861947 2.479329 3.431994 2.766225 2.680757 19 O 3.240465 2.965130 3.900916 3.451756 2.620348 20 H 2.589691 2.873582 3.606982 3.632783 2.523622 21 H 3.830903 2.612063 3.655268 2.485737 2.833275 11 12 13 14 15 11 C 0.000000 12 H 1.089881 0.000000 13 H 1.093496 1.777945 0.000000 14 H 1.091498 1.770487 1.770341 0.000000 15 H 3.203065 2.402853 3.828126 3.979771 0.000000 16 O 3.340276 2.628536 3.693579 4.284304 1.004115 17 H 4.257298 3.578995 4.590639 5.207223 1.573813 18 N 2.464580 2.738732 2.677660 3.422415 2.880907 19 O 3.687883 3.933266 4.024730 4.516431 3.450317 20 H 3.594524 3.802301 4.178093 4.268503 3.273933 21 H 2.811979 3.243345 2.618823 3.772537 3.687589 16 17 18 19 20 16 O 0.000000 17 H 0.958476 0.000000 18 N 2.625381 3.149564 0.000000 19 O 3.290880 3.480506 1.395472 0.000000 20 H 3.409194 3.651601 1.828455 0.987312 0.000000 21 H 3.231643 3.725229 1.017753 1.952892 2.643770 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1457993 1.3797187 1.1787360 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.4622060364 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.4479412925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.765006724 A.U. after 9 cycles Convg = 0.3699D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589358 -0.003163721 -0.003089083 2 8 -0.006461132 0.004282796 -0.000370837 3 1 -0.000625711 0.000331859 0.000563346 4 8 0.007817766 -0.007686080 -0.006360001 5 1 -0.000275568 -0.000799814 -0.000903949 6 1 0.001271907 -0.000381464 -0.000611274 7 6 -0.002209779 -0.000566443 0.001428451 8 1 -0.000315662 0.000023277 0.000038364 9 1 -0.000138566 -0.000056544 0.000141451 10 1 -0.000132243 0.000004017 0.000144875 11 6 -0.000449169 0.000059839 -0.000072553 12 1 -0.000028830 0.000118300 0.000181711 13 1 -0.000212986 0.000142557 -0.000116201 14 1 0.000125341 -0.000108331 0.000189672 15 1 0.000711892 0.000540954 0.000665546 16 8 0.006110560 0.005990135 0.006684218 17 1 0.000310631 0.000444193 0.000480911 18 7 -0.004649367 0.003969974 0.002916416 19 8 0.001913935 -0.002530242 -0.002115077 20 1 -0.000483679 -0.000911194 0.000280958 21 1 -0.000689984 0.000295931 -0.000076944 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817766 RMS 0.002633920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 1.19932 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903254 -0.434480 0.073091 2 8 0 -0.334519 -0.626848 -1.122131 3 1 0 0.589275 0.963286 0.794570 4 8 0 2.070344 -0.984940 -0.892275 5 1 0 2.261375 -1.877687 -0.602166 6 1 0 1.039448 -0.910671 -1.023867 7 6 0 -2.423848 -0.370854 -0.027468 8 1 0 -2.772129 -1.335567 -0.399417 9 1 0 -2.903732 -0.174369 0.935463 10 1 0 -2.717767 0.399482 -0.742310 11 6 0 -0.437553 -1.372868 1.188197 12 1 0 0.650664 -1.411865 1.235059 13 1 0 -0.826312 -1.076707 2.166411 14 1 0 -0.810628 -2.373217 0.961157 15 1 0 2.265628 0.039575 0.201223 16 8 0 2.149504 0.726763 0.922671 17 1 0 2.677914 1.484317 0.666600 18 7 0 -0.434046 1.001750 0.525232 19 8 0 -0.558408 1.873045 -0.557422 20 1 0 -0.399959 1.227671 -1.288104 21 1 0 -0.998604 1.382765 1.281458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337543 0.000000 3 H 2.168391 2.656250 0.000000 4 O 3.174464 2.442219 2.972304 0.000000 5 H 3.543119 2.928076 3.580211 0.957942 0.000000 6 H 2.281264 1.406413 2.649732 1.041912 1.614329 7 C 1.525243 2.372575 3.396260 4.617656 4.955011 8 H 2.127890 2.639420 4.243744 4.880102 5.066671 9 H 2.193913 3.322542 3.676303 5.360884 5.651895 10 H 2.157041 2.622496 3.690040 4.986493 5.476951 11 C 1.530004 2.429975 2.582040 3.281524 3.277873 12 H 2.172582 2.672673 2.416431 2.592933 2.487322 13 H 2.190974 3.355405 2.836795 4.213621 4.223790 14 H 2.134466 2.759814 3.622117 3.696285 3.482346 15 H 3.206705 2.992683 2.003862 1.511127 2.078785 16 O 3.374849 3.490538 1.583247 2.496041 3.020066 17 H 4.105946 4.090395 2.156447 2.982693 3.617505 18 N 1.577132 2.318630 1.058870 3.496889 4.102130 19 O 2.416844 2.572642 1.993168 3.897504 4.692671 20 H 2.206559 1.863081 2.320779 3.339869 4.146861 21 H 2.184404 3.202623 1.713003 4.444050 4.980567 6 7 8 9 10 6 H 0.000000 7 C 3.643985 0.000000 8 H 3.885691 1.091016 0.000000 9 H 4.464278 1.093678 1.774148 0.000000 10 H 3.989039 1.091241 1.769442 1.782922 0.000000 11 C 2.699701 2.535200 2.823500 2.753599 3.473824 12 H 2.346294 3.482858 3.793790 3.775564 4.305495 13 H 3.699528 2.804185 3.230586 2.577813 3.770596 14 H 3.082555 2.754871 2.602953 3.035898 3.771848 15 H 1.976697 4.712954 5.256499 5.225625 5.084684 16 O 2.775325 4.798237 5.497599 5.132972 5.154571 17 H 3.358305 5.472783 6.228250 5.829090 5.681132 18 N 2.868492 2.479684 3.432879 2.766025 2.680442 19 O 3.243422 2.965771 3.901373 3.452702 2.620763 20 H 2.591181 2.870646 3.603767 3.630268 2.521114 21 H 3.837711 2.611473 3.655142 2.484732 2.831608 11 12 13 14 15 11 C 0.000000 12 H 1.089924 0.000000 13 H 1.093503 1.777979 0.000000 14 H 1.091527 1.770479 1.770261 0.000000 15 H 3.205667 2.404912 3.829902 3.982765 0.000000 16 O 3.342427 2.630178 3.695251 4.286461 1.003095 17 H 4.259308 3.580608 4.592154 5.209344 1.572843 18 N 2.465430 2.739705 2.677187 3.423777 2.884268 19 O 3.687511 3.932616 4.023938 4.516685 3.451425 20 H 3.591139 3.799646 4.174400 4.265468 3.276435 21 H 2.813715 3.245334 2.619510 3.774299 3.691378 16 17 18 19 20 16 O 0.000000 17 H 0.958477 0.000000 18 N 2.628366 3.152324 0.000000 19 O 3.292025 3.481826 1.395263 0.000000 20 H 3.411481 3.655138 1.827674 0.987679 0.000000 21 H 3.235684 3.728960 1.017731 1.953363 2.642930 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1436738 1.3778760 1.1774012 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.2727109856 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.2584537714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.765278697 A.U. after 9 cycles Convg = 0.3226D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834189 -0.002853105 -0.002378542 2 8 -0.006079472 0.004145403 -0.000803628 3 1 -0.000601114 0.000327520 0.000565701 4 8 0.007812226 -0.007561691 -0.006219510 5 1 -0.000197208 -0.000762399 -0.000851393 6 1 0.001089012 -0.000276587 -0.000522961 7 6 -0.002255007 -0.000623337 0.001375337 8 1 -0.000332281 0.000019724 0.000047888 9 1 -0.000116235 -0.000062145 0.000151328 10 1 -0.000147022 0.000009343 0.000158085 11 6 -0.000431008 0.000015167 -0.000175025 12 1 -0.000027775 0.000142234 0.000130366 13 1 -0.000203082 0.000145715 -0.000124156 14 1 0.000127483 -0.000110801 0.000184956 15 1 0.000661146 0.000492422 0.000628339 16 8 0.006046638 0.005819755 0.006542417 17 1 0.000308103 0.000431214 0.000457777 18 7 -0.004593262 0.003784424 0.002835904 19 8 0.001916037 -0.002548729 -0.002139558 20 1 -0.000445336 -0.000836650 0.000234618 21 1 -0.000697654 0.000302525 -0.000097942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812226 RMS 0.002566643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 1.24555 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903943 -0.435450 0.072334 2 8 0 -0.336106 -0.625750 -1.122386 3 1 0 0.586735 0.964668 0.796976 4 8 0 2.072431 -0.986946 -0.893927 5 1 0 2.260670 -1.880903 -0.605674 6 1 0 1.043842 -0.911717 -1.025952 7 6 0 -2.424663 -0.371086 -0.026981 8 1 0 -2.773567 -1.335494 -0.399197 9 1 0 -2.904203 -0.174648 0.936124 10 1 0 -2.718420 0.399530 -0.741612 11 6 0 -0.437705 -1.372868 1.188118 12 1 0 0.650549 -1.411218 1.235520 13 1 0 -0.827144 -1.076095 2.165882 14 1 0 -0.810082 -2.373695 0.961927 15 1 0 2.268355 0.041647 0.203884 16 8 0 2.151120 0.728299 0.924406 17 1 0 2.679223 1.486124 0.668494 18 7 0 -0.435446 1.002883 0.526088 19 8 0 -0.557893 1.872361 -0.557998 20 1 0 -0.401767 1.224202 -1.287192 21 1 0 -1.001591 1.384076 1.281014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.336416 0.000000 3 H 2.169690 2.658009 0.000000 4 O 3.177516 2.446162 2.979135 0.000000 5 H 3.544545 2.930127 3.587026 0.957957 0.000000 6 H 2.286247 1.412563 2.655717 1.039753 1.611404 7 C 1.525319 2.372096 3.395830 4.621119 4.956489 8 H 2.127889 2.639688 4.244196 4.883640 5.067903 9 H 2.194355 3.322059 3.674785 5.364309 5.653703 10 H 2.156856 2.621375 3.689266 4.989767 5.478156 11 C 1.530067 2.430419 2.581965 3.283996 3.279789 12 H 2.172918 2.673980 2.416863 2.595438 2.490600 13 H 2.190724 3.355091 2.835078 4.216387 4.226564 14 H 2.134708 2.761217 3.622564 3.698127 3.482777 15 H 3.210670 2.997937 2.007877 1.517096 2.086059 16 O 3.378424 3.494152 1.587265 2.500918 3.026728 17 H 4.109371 4.093833 2.160308 2.987546 3.624301 18 N 1.579299 2.319435 1.058156 3.502187 4.106841 19 O 2.417242 2.570657 1.992494 3.899627 4.693992 20 H 2.203392 1.858439 2.321260 3.341481 4.146651 21 H 2.186577 3.202905 1.712593 4.449913 4.986183 6 7 8 9 10 6 H 0.000000 7 C 3.649761 0.000000 8 H 3.891660 1.091037 0.000000 9 H 4.469908 1.093671 1.774179 0.000000 10 H 3.994351 1.091256 1.769349 1.782974 0.000000 11 C 2.703655 2.535358 2.824397 2.753697 3.473747 12 H 2.349135 3.483205 3.795076 3.775581 4.305557 13 H 3.703433 2.803168 3.230399 2.576642 3.769339 14 H 3.086434 2.755948 2.604955 3.036744 3.772873 15 H 1.980109 4.716786 5.261292 5.228606 5.088219 16 O 2.778419 4.801205 5.501245 5.135342 5.157143 17 H 3.360842 5.475634 6.231726 5.831332 5.683629 18 N 2.874511 2.480053 3.433798 2.765768 2.680125 19 O 3.245863 2.966456 3.901891 3.453667 2.621225 20 H 2.592332 2.867959 3.600835 3.627962 2.518854 21 H 3.844028 2.610858 3.655005 2.483647 2.829815 11 12 13 14 15 11 C 0.000000 12 H 1.089961 0.000000 13 H 1.093508 1.778050 0.000000 14 H 1.091550 1.770497 1.770188 0.000000 15 H 3.208166 2.406738 3.831566 3.985634 0.000000 16 O 3.344617 2.631737 3.696912 4.288646 1.002191 17 H 4.261348 3.582126 4.593664 5.211483 1.572001 18 N 2.466269 2.740541 2.676659 3.425140 2.887616 19 O 3.687123 3.931785 4.023109 4.516941 3.452485 20 H 3.587928 3.796958 4.170855 4.262642 3.278917 21 H 2.815553 3.247354 2.620279 3.776153 3.695250 16 17 18 19 20 16 O 0.000000 17 H 0.958479 0.000000 18 N 2.631421 3.155149 0.000000 19 O 3.293198 3.483157 1.395072 0.000000 20 H 3.413842 3.658662 1.827047 0.988033 0.000000 21 H 3.239876 3.732826 1.017714 1.953780 2.642164 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1415284 1.3759826 1.1760387 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.0766476348 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 471.0623979533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.765541165 A.U. after 9 cycles Convg = 0.2965D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001994871 -0.002570363 -0.001878817 2 8 -0.005732598 0.004030205 -0.001061045 3 1 -0.000581704 0.000319823 0.000563190 4 8 0.007708049 -0.007379898 -0.006059530 5 1 -0.000141863 -0.000724106 -0.000801475 6 1 0.000980394 -0.000217126 -0.000454950 7 6 -0.002293969 -0.000665726 0.001348346 8 1 -0.000339846 0.000015323 0.000054759 9 1 -0.000105252 -0.000068421 0.000157269 10 1 -0.000159124 0.000012751 0.000168243 11 6 -0.000416058 -0.000014549 -0.000258643 12 1 -0.000026823 0.000159648 0.000088063 13 1 -0.000185956 0.000139590 -0.000123740 14 1 0.000128465 -0.000111173 0.000175483 15 1 0.000620234 0.000457857 0.000596234 16 8 0.005961846 0.005628174 0.006381608 17 1 0.000303674 0.000413096 0.000431286 18 7 -0.004537336 0.003598530 0.002735342 19 8 0.001913123 -0.002549526 -0.002150369 20 1 -0.000404359 -0.000781021 0.000203985 21 1 -0.000696024 0.000306912 -0.000115236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007708049 RMS 0.002496968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.29179 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904703 -0.436355 0.071706 2 8 0 -0.337656 -0.624643 -1.122702 3 1 0 0.584189 0.966057 0.799445 4 8 0 2.074554 -0.988967 -0.895589 5 1 0 2.260148 -1.884055 -0.609092 6 1 0 1.048004 -0.912598 -1.027844 7 6 0 -2.425520 -0.371339 -0.026483 8 1 0 -2.775072 -1.335437 -0.398944 9 1 0 -2.904658 -0.174964 0.936829 10 1 0 -2.719146 0.399591 -0.740851 11 6 0 -0.437857 -1.372877 1.188009 12 1 0 0.650437 -1.410486 1.235829 13 1 0 -0.827922 -1.075502 2.165347 14 1 0 -0.809515 -2.374185 0.962674 15 1 0 2.271009 0.043648 0.206495 16 8 0 2.152764 0.729833 0.926155 17 1 0 2.680556 1.487910 0.670334 18 7 0 -0.436876 1.003997 0.526939 19 8 0 -0.557362 1.871654 -0.558596 20 1 0 -0.403455 1.220834 -1.286358 21 1 0 -1.004660 1.385444 1.280487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.335517 0.000000 3 H 2.170982 2.659845 0.000000 4 O 3.180725 2.450116 2.986042 0.000000 5 H 3.546209 2.932319 3.593878 0.957971 0.000000 6 H 2.291044 1.418438 2.661476 1.037849 1.608843 7 C 1.525370 2.371716 3.395458 4.624660 4.958148 8 H 2.127943 2.640085 4.244720 4.887286 5.069377 9 H 2.194672 3.321654 3.673263 5.367766 5.655624 10 H 2.156678 2.620374 3.688553 4.993155 5.479577 11 C 1.530082 2.430901 2.581893 3.286483 3.281783 12 H 2.173148 2.675171 2.417184 2.597831 2.493826 13 H 2.190373 3.354832 2.833321 4.219144 4.229355 14 H 2.134963 2.762669 3.623020 3.699976 3.483318 15 H 3.214610 3.003083 2.011913 1.522983 2.093165 16 O 3.382039 3.497801 1.591316 2.505821 3.033303 17 H 4.112813 4.097250 2.164198 2.992369 3.630953 18 N 1.581364 2.320264 1.057484 3.507531 4.111611 19 O 2.417609 2.568654 1.991863 3.901756 4.695345 20 H 2.200423 1.853887 2.321836 3.343120 4.146541 21 H 2.188628 3.203226 1.712229 4.455861 4.991904 6 7 8 9 10 6 H 0.000000 7 C 3.655278 0.000000 8 H 3.897462 1.091054 0.000000 9 H 4.475219 1.093667 1.774199 0.000000 10 H 3.999453 1.091270 1.769279 1.783014 0.000000 11 C 2.707331 2.535523 2.825314 2.753761 3.473676 12 H 2.351631 3.483500 3.796344 3.775529 4.305547 13 H 3.707034 2.802193 3.230255 2.575473 3.768105 14 H 3.090109 2.757045 2.606993 3.037576 3.773927 15 H 1.983366 4.720581 5.266058 5.231512 5.091740 16 O 2.781401 4.804247 5.504979 5.137733 5.159795 17 H 3.363253 5.478537 6.235264 5.833591 5.686182 18 N 2.880200 2.480429 3.434730 2.765485 2.679805 19 O 3.247992 2.967183 3.902455 3.454670 2.621736 20 H 2.593279 2.865493 3.598137 3.625856 2.516833 21 H 3.850041 2.610230 3.654865 2.482532 2.827928 11 12 13 14 15 11 C 0.000000 12 H 1.089993 0.000000 13 H 1.093514 1.778135 0.000000 14 H 1.091569 1.770533 1.770125 0.000000 15 H 3.210587 2.408379 3.833141 3.988402 0.000000 16 O 3.346831 2.633221 3.698557 4.290846 1.001370 17 H 4.263401 3.583555 4.595166 5.213619 1.571231 18 N 2.467092 2.741260 2.676119 3.426490 2.890951 19 O 3.686718 3.930799 4.022287 4.517188 3.453499 20 H 3.584831 3.794201 4.167445 4.259952 3.281331 21 H 2.817473 3.249395 2.621157 3.778081 3.699174 16 17 18 19 20 16 O 0.000000 17 H 0.958482 0.000000 18 N 2.634536 3.158024 0.000000 19 O 3.294393 3.484486 1.394895 0.000000 20 H 3.416219 3.662116 1.826521 0.988378 0.000000 21 H 3.244181 3.736790 1.017701 1.954150 2.641446 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1393856 1.3740543 1.1746578 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.8767942029 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.8625521068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.765794897 A.U. after 9 cycles Convg = 0.2820D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002096276 -0.002317109 -0.001529808 2 8 -0.005419331 0.003930146 -0.001193840 3 1 -0.000563536 0.000309957 0.000556963 4 8 0.007562209 -0.007161463 -0.005882025 5 1 -0.000100444 -0.000687672 -0.000753792 6 1 0.000903458 -0.000183521 -0.000405188 7 6 -0.002331227 -0.000697081 0.001337569 8 1 -0.000340908 0.000010777 0.000059594 9 1 -0.000101603 -0.000075007 0.000161042 10 1 -0.000169337 0.000014554 0.000176203 11 6 -0.000402666 -0.000033030 -0.000328101 12 1 -0.000025346 0.000170454 0.000053518 13 1 -0.000165534 0.000128361 -0.000119322 14 1 0.000128961 -0.000109445 0.000162615 15 1 0.000585081 0.000429768 0.000566445 16 8 0.005862846 0.005422899 0.006206691 17 1 0.000298513 0.000394595 0.000403756 18 7 -0.004481333 0.003420072 0.002624403 19 8 0.001908129 -0.002540039 -0.002152126 20 1 -0.000362828 -0.000736442 0.000183811 21 1 -0.000688828 0.000309226 -0.000128410 ------------------------------------------------------------------- Cartesian Forces: Max 0.007562209 RMS 0.002426043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.33803 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905520 -0.437199 0.071170 2 8 0 -0.339172 -0.623526 -1.123054 3 1 0 0.581635 0.967446 0.801963 4 8 0 2.076704 -0.990990 -0.897254 5 1 0 2.259773 -1.887143 -0.612418 6 1 0 1.052002 -0.913390 -1.029603 7 6 0 -2.426420 -0.371611 -0.025971 8 1 0 -2.776623 -1.335399 -0.398665 9 1 0 -2.905123 -0.175322 0.937572 10 1 0 -2.719942 0.399659 -0.740033 11 6 0 -0.438008 -1.372892 1.187871 12 1 0 0.650328 -1.409693 1.236004 13 1 0 -0.828630 -1.074946 2.164818 14 1 0 -0.808927 -2.374681 0.963382 15 1 0 2.273602 0.045592 0.209055 16 8 0 2.154435 0.731360 0.927911 17 1 0 2.681906 1.489671 0.672113 18 7 0 -0.438337 1.005092 0.527782 19 8 0 -0.556815 1.870927 -0.559213 20 1 0 -0.405012 1.217539 -1.285573 21 1 0 -1.007792 1.386863 1.279890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.334780 0.000000 3 H 2.172260 2.661722 0.000000 4 O 3.184052 2.454072 2.992999 0.000000 5 H 3.548057 2.934619 3.600736 0.957985 0.000000 6 H 2.295725 1.424121 2.667100 1.036123 1.606533 7 C 1.525411 2.371425 3.395136 4.628271 4.959956 8 H 2.128036 2.640582 4.245292 4.891011 5.071035 9 H 2.194913 3.321320 3.671756 5.371266 5.657645 10 H 2.156505 2.619481 3.687892 4.996643 5.481178 11 C 1.530068 2.431397 2.581817 3.288977 3.283827 12 H 2.173302 2.676252 2.417416 2.600125 2.496986 13 H 2.189976 3.354617 2.831535 4.221884 4.232132 14 H 2.135230 2.764133 3.623470 3.701815 3.483929 15 H 3.218527 3.008126 2.015963 1.528788 2.100113 16 O 3.385684 3.501464 1.595400 2.510729 3.039781 17 H 4.116258 4.100626 2.168114 2.997142 3.637456 18 N 1.583337 2.321096 1.056852 3.512905 4.116415 19 O 2.417938 2.566628 1.991268 3.903878 4.696710 20 H 2.197594 1.849396 2.322461 3.344743 4.146476 21 H 2.190585 3.203569 1.711901 4.461867 4.997692 6 7 8 9 10 6 H 0.000000 7 C 3.660632 0.000000 8 H 3.903146 1.091069 0.000000 9 H 4.480330 1.093663 1.774210 0.000000 10 H 4.004437 1.091282 1.769229 1.783046 0.000000 11 C 2.710806 2.535697 2.826238 2.753811 3.473611 12 H 2.353856 3.483759 3.797585 3.775442 4.305485 13 H 3.710419 2.801280 3.230164 2.574350 3.766919 14 H 3.093610 2.758151 2.609043 3.038401 3.774992 15 H 1.986512 4.724353 5.270791 5.234380 5.095255 16 O 2.784317 4.807356 5.508778 5.140165 5.162521 17 H 3.365579 5.481486 6.238840 5.835886 5.688783 18 N 2.885677 2.480812 3.435664 2.765201 2.679483 19 O 3.249920 2.967954 3.903057 3.455727 2.622298 20 H 2.594083 2.863230 3.595642 3.623947 2.515044 21 H 3.855862 2.609599 3.654725 2.481424 2.825972 11 12 13 14 15 11 C 0.000000 12 H 1.090021 0.000000 13 H 1.093519 1.778220 0.000000 14 H 1.091585 1.770579 1.770070 0.000000 15 H 3.212944 2.409875 3.834640 3.991080 0.000000 16 O 3.349062 2.634647 3.700184 4.293049 1.000616 17 H 4.265459 3.584912 4.596662 5.215743 1.570509 18 N 2.467899 2.741888 2.675589 3.427820 2.894277 19 O 3.686296 3.929690 4.021492 4.517416 3.454467 20 H 3.581808 3.791364 4.164149 4.257346 3.283648 21 H 2.819462 3.251462 2.622155 3.780071 3.703140 16 17 18 19 20 16 O 0.000000 17 H 0.958485 0.000000 18 N 2.637707 3.160944 0.000000 19 O 3.295607 3.485805 1.394728 0.000000 20 H 3.418575 3.665468 1.826061 0.988716 0.000000 21 H 3.248577 3.740834 1.017691 1.954481 2.640760 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1372604 1.3720999 1.1732625 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.6746879511 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.6604535113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.766040242 A.U. after 9 cycles Convg = 0.2726D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 1.03D-01 6.42D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.40D-02 2.57D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 2.91D-04 2.80D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 2.34D-06 1.80D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.26D-08 1.55D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 14 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 6.95D-11 1.01D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 314 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002145577 -0.002090599 -0.001284473 2 8 -0.005121702 0.003847274 -0.001234881 3 1 -0.000542090 0.000297963 0.000547032 4 8 0.007376358 -0.006900726 -0.005673220 5 1 -0.000071451 -0.000650739 -0.000706446 6 1 0.000844446 -0.000162110 -0.000367365 7 6 -0.002348688 -0.000714428 0.001340086 8 1 -0.000339962 0.000002325 0.000060642 9 1 -0.000103314 -0.000081658 0.000164874 10 1 -0.000179141 0.000018551 0.000178486 11 6 -0.000382086 -0.000052703 -0.000384175 12 1 -0.000020633 0.000174407 0.000024149 13 1 -0.000149202 0.000112631 -0.000103678 14 1 0.000129283 -0.000107971 0.000144295 15 1 0.000545403 0.000404938 0.000537648 16 8 0.005716842 0.005185980 0.005991810 17 1 0.000292487 0.000380453 0.000375731 18 7 -0.004412164 0.003251535 0.002512130 19 8 0.001909350 -0.002528381 -0.002152987 20 1 -0.000318708 -0.000696930 0.000165818 21 1 -0.000679453 0.000310188 -0.000135476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376358 RMS 0.002347478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.38428 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906380 -0.437990 0.070698 2 8 0 -0.340660 -0.622389 -1.123422 3 1 0 0.579082 0.968830 0.804523 4 8 0 2.078876 -0.993010 -0.898918 5 1 0 2.259499 -1.890168 -0.615649 6 1 0 1.055892 -0.914123 -1.031269 7 6 0 -2.427360 -0.371898 -0.025438 8 1 0 -2.778215 -1.335383 -0.398368 9 1 0 -2.905612 -0.175726 0.938352 10 1 0 -2.720808 0.399736 -0.739166 11 6 0 -0.438157 -1.372915 1.187710 12 1 0 0.650227 -1.408860 1.236062 13 1 0 -0.829281 -1.074462 2.164321 14 1 0 -0.808314 -2.375183 0.964025 15 1 0 2.276105 0.047482 0.211556 16 8 0 2.156121 0.732874 0.929667 17 1 0 2.683261 1.491412 0.673830 18 7 0 -0.439827 1.006174 0.528619 19 8 0 -0.556244 1.870176 -0.559854 20 1 0 -0.406418 1.214303 -1.284830 21 1 0 -1.010983 1.388330 1.279231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.334153 0.000000 3 H 2.173531 2.663621 0.000000 4 O 3.187468 2.458031 2.999985 0.000000 5 H 3.550025 2.936992 3.607570 0.957997 0.000000 6 H 2.300336 1.429671 2.672638 1.034522 1.604392 7 C 1.525448 2.371209 3.394861 4.631945 4.961868 8 H 2.128169 2.641162 4.245914 4.894804 5.072826 9 H 2.195116 3.321054 3.670287 5.374815 5.659735 10 H 2.156342 2.618682 3.687291 5.000223 5.482916 11 C 1.530044 2.431897 2.581740 3.291474 3.285879 12 H 2.173405 2.677230 2.417582 2.602327 2.500049 13 H 2.189588 3.354455 2.829767 4.224623 4.234875 14 H 2.135502 2.765578 3.623912 3.703623 3.484550 15 H 3.222380 3.013031 2.019995 1.534495 2.106900 16 O 3.389345 3.505114 1.599497 2.515624 3.046150 17 H 4.119694 4.103946 2.172037 3.001861 3.643818 18 N 1.585235 2.321915 1.056264 3.518304 4.121226 19 O 2.418227 2.564560 1.990707 3.905977 4.698054 20 H 2.194878 1.844943 2.323115 3.346318 4.146403 21 H 2.192473 3.203914 1.711617 4.467923 5.003516 6 7 8 9 10 6 H 0.000000 7 C 3.665890 0.000000 8 H 3.908760 1.091091 0.000000 9 H 4.485326 1.093663 1.774220 0.000000 10 H 4.009365 1.091301 1.769202 1.783080 0.000000 11 C 2.714137 2.535881 2.827176 2.753866 3.473563 12 H 2.355869 3.483994 3.798812 3.775347 4.305394 13 H 3.713675 2.800445 3.230139 2.573301 3.765815 14 H 3.096960 2.759256 2.611093 3.039232 3.776065 15 H 1.989527 4.728068 5.275460 5.237198 5.098734 16 O 2.787180 4.810514 5.512625 5.142642 5.165309 17 H 3.367832 5.484465 6.242444 5.838221 5.691421 18 N 2.891015 2.481199 3.436604 2.764934 2.679163 19 O 3.251698 2.968766 3.903696 3.456857 2.622915 20 H 2.594772 2.861173 3.593346 3.622249 2.513498 21 H 3.861563 2.608963 3.654594 2.480340 2.823959 11 12 13 14 15 11 C 0.000000 12 H 1.090050 0.000000 13 H 1.093536 1.778323 0.000000 14 H 1.091601 1.770629 1.770036 0.000000 15 H 3.215217 2.411229 3.836075 3.993640 0.000000 16 O 3.351300 2.636023 3.701818 4.295239 0.999920 17 H 4.267516 3.586211 4.598176 5.217842 1.569843 18 N 2.468698 2.742459 2.675115 3.429131 2.897569 19 O 3.685861 3.928482 4.020767 4.517613 3.455357 20 H 3.578850 3.788454 4.160998 4.254795 3.285814 21 H 2.821521 3.253576 2.623308 3.782124 3.707122 16 17 18 19 20 16 O 0.000000 17 H 0.958494 0.000000 18 N 2.640924 3.163894 0.000000 19 O 3.296825 3.487096 1.394570 0.000000 20 H 3.420874 3.668686 1.825659 0.989044 0.000000 21 H 3.253055 3.744940 1.017684 1.954788 2.640112 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1351614 1.3701285 1.1718591 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.4714629824 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.4572362505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.766277369 A.U. after 8 cycles Convg = 0.9655D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002192626 -0.001889960 -0.001096425 2 8 -0.004861273 0.003747697 -0.001230863 3 1 -0.000535304 0.000286572 0.000534960 4 8 0.007204025 -0.006669868 -0.005497275 5 1 -0.000040080 -0.000618659 -0.000663527 6 1 0.000786748 -0.000151093 -0.000340332 7 6 -0.002386645 -0.000736762 0.001334748 8 1 -0.000328632 0.000006421 0.000066051 9 1 -0.000101567 -0.000088516 0.000163243 10 1 -0.000187519 0.000011316 0.000189491 11 6 -0.000375088 -0.000047097 -0.000439972 12 1 -0.000024302 0.000179266 0.000000494 13 1 -0.000121263 0.000097953 -0.000113126 14 1 0.000127670 -0.000101808 0.000132582 15 1 0.000525267 0.000387033 0.000514227 16 8 0.005630140 0.004994478 0.005828703 17 1 0.000282398 0.000353578 0.000350656 18 7 -0.004350899 0.003093548 0.002386731 19 8 0.001895259 -0.002492634 -0.002131080 20 1 -0.000282372 -0.000666782 0.000157537 21 1 -0.000663937 0.000305319 -0.000146822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204025 RMS 0.002280347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.43052 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907284 -0.438727 0.070278 2 8 0 -0.342118 -0.621252 -1.123795 3 1 0 0.576494 0.970196 0.807099 4 8 0 2.081060 -0.995024 -0.900583 5 1 0 2.259373 -1.893125 -0.618784 6 1 0 1.059667 -0.914851 -1.032858 7 6 0 -2.428343 -0.372204 -0.024890 8 1 0 -2.779802 -1.335377 -0.398047 9 1 0 -2.906114 -0.176174 0.939158 10 1 0 -2.721753 0.399794 -0.738240 11 6 0 -0.438309 -1.372932 1.187515 12 1 0 0.650117 -1.407980 1.236006 13 1 0 -0.829831 -1.074000 2.163801 14 1 0 -0.807701 -2.375672 0.964640 15 1 0 2.278613 0.049346 0.214038 16 8 0 2.157840 0.734378 0.931435 17 1 0 2.684637 1.493111 0.675479 18 7 0 -0.441344 1.007232 0.529434 19 8 0 -0.555665 1.869417 -0.560504 20 1 0 -0.407711 1.211105 -1.284100 21 1 0 -1.014201 1.389815 1.278514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.333618 0.000000 3 H 2.174757 2.665503 0.000000 4 O 3.190962 2.461975 3.006990 0.000000 5 H 3.552154 2.939464 3.614393 0.958014 0.000000 6 H 2.304886 1.435085 2.678115 1.033038 1.602427 7 C 1.525484 2.371066 3.394597 4.635672 4.963929 8 H 2.128293 2.641778 4.246501 4.898608 5.074750 9 H 2.195269 3.320835 3.668809 5.378389 5.661922 10 H 2.156180 2.617986 3.686714 5.003887 5.484830 11 C 1.529999 2.432371 2.581625 3.293962 3.287979 12 H 2.173448 2.678084 2.417665 2.604447 2.503061 13 H 2.189158 3.354270 2.827919 4.227289 4.237561 14 H 2.135781 2.767005 3.624314 3.705427 3.485259 15 H 3.226271 3.017901 2.024079 1.540167 2.113565 16 O 3.393045 3.508773 1.603660 2.520519 3.052419 17 H 4.123125 4.107208 2.176012 3.006508 3.650008 18 N 1.587049 2.322708 1.055682 3.523706 4.126058 19 O 2.418481 2.562486 1.990156 3.908068 4.699421 20 H 2.192227 1.840525 2.323749 3.347846 4.146351 21 H 2.194272 3.204243 1.711322 4.473987 5.009363 6 7 8 9 10 6 H 0.000000 7 C 3.671060 0.000000 8 H 3.914250 1.091088 0.000000 9 H 4.490202 1.093655 1.774211 0.000000 10 H 4.014253 1.091301 1.769158 1.783085 0.000000 11 C 2.717320 2.536064 2.828075 2.753902 3.473500 12 H 2.357680 3.484194 3.799967 3.775215 4.305253 13 H 3.716740 2.799665 3.230135 2.572313 3.764741 14 H 3.100172 2.760351 2.613104 3.040030 3.777116 15 H 1.992550 4.731830 5.280120 5.240043 5.102284 16 O 2.790051 4.813747 5.516495 5.145172 5.168190 17 H 3.370048 5.487483 6.246030 5.840593 5.694119 18 N 2.896238 2.481589 3.437503 2.764672 2.678850 19 O 3.253393 2.969625 3.904342 3.458040 2.623608 20 H 2.595382 2.859271 3.591167 3.620696 2.512166 21 H 3.867151 2.608327 3.654432 2.479278 2.821909 11 12 13 14 15 11 C 0.000000 12 H 1.090069 0.000000 13 H 1.093519 1.778368 0.000000 14 H 1.091610 1.770679 1.769979 0.000000 15 H 3.217482 2.412512 3.837434 3.996180 0.000000 16 O 3.353553 2.637364 3.703395 4.297436 0.999256 17 H 4.269563 3.587449 4.599635 5.219916 1.569153 18 N 2.469466 2.742952 2.674623 3.430403 2.900894 19 O 3.685400 3.927174 4.020039 4.517784 3.456256 20 H 3.575901 3.785439 4.157874 4.252270 3.287923 21 H 2.823597 3.255675 2.624520 3.784184 3.711143 16 17 18 19 20 16 O 0.000000 17 H 0.958491 0.000000 18 N 2.644204 3.166886 0.000000 19 O 3.298076 3.488383 1.394416 0.000000 20 H 3.423145 3.671797 1.825268 0.989372 0.000000 21 H 3.257592 3.749096 1.017671 1.955061 2.639462 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1330963 1.3681397 1.1704430 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.2682869668 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.2540680397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.766506379 A.U. after 8 cycles Convg = 0.9977D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002204271 -0.001711285 -0.000965636 2 8 -0.004608333 0.003659623 -0.001181898 3 1 -0.000510238 0.000273390 0.000521882 4 8 0.007007559 -0.006421103 -0.005303502 5 1 -0.000019318 -0.000581633 -0.000622794 6 1 0.000739076 -0.000142268 -0.000316731 7 6 -0.002395082 -0.000745782 0.001342987 8 1 -0.000324474 -0.000005909 0.000064012 9 1 -0.000106144 -0.000095285 0.000167478 10 1 -0.000198184 0.000015354 0.000187391 11 6 -0.000355709 -0.000048913 -0.000497011 12 1 -0.000019338 0.000177497 -0.000021579 13 1 -0.000108478 0.000086166 -0.000093123 14 1 0.000125295 -0.000098821 0.000114822 15 1 0.000494371 0.000364371 0.000488759 16 8 0.005495744 0.004778057 0.005641098 17 1 0.000277995 0.000344245 0.000324976 18 7 -0.004283565 0.002946674 0.002265932 19 8 0.001889436 -0.002464564 -0.002115211 20 1 -0.000244787 -0.000632095 0.000146918 21 1 -0.000651555 0.000302282 -0.000148771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007007559 RMS 0.002207814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.47677 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908222 -0.439420 0.069891 2 8 0 -0.343548 -0.620098 -1.124161 3 1 0 0.573918 0.971550 0.809698 4 8 0 2.083259 -0.997030 -0.902245 5 1 0 2.259324 -1.896020 -0.621824 6 1 0 1.063356 -0.915557 -1.034400 7 6 0 -2.429364 -0.372523 -0.024318 8 1 0 -2.781421 -1.335405 -0.397717 9 1 0 -2.906655 -0.176675 0.940004 10 1 0 -2.722774 0.399860 -0.737276 11 6 0 -0.438456 -1.372953 1.187296 12 1 0 0.650021 -1.407089 1.235850 13 1 0 -0.830332 -1.073612 2.163329 14 1 0 -0.807071 -2.376161 0.965177 15 1 0 2.281039 0.051169 0.216477 16 8 0 2.159571 0.735868 0.933202 17 1 0 2.686010 1.494800 0.677066 18 7 0 -0.442888 1.008281 0.530239 19 8 0 -0.555062 1.868638 -0.561176 20 1 0 -0.408851 1.207957 -1.283402 21 1 0 -1.017465 1.391337 1.277755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.333140 0.000000 3 H 2.175979 2.667376 0.000000 4 O 3.194517 2.465912 3.013995 0.000000 5 H 3.554364 2.941983 3.621161 0.958028 0.000000 6 H 2.309390 1.440393 2.683546 1.031652 1.600583 7 C 1.525525 2.370986 3.394381 4.639455 4.966070 8 H 2.128455 2.642462 4.247139 4.902465 5.076773 9 H 2.195420 3.320681 3.667395 5.382018 5.664168 10 H 2.156041 2.617386 3.686209 5.007642 5.486866 11 C 1.529954 2.432825 2.581507 3.296445 3.290066 12 H 2.173468 2.678841 2.417709 2.606487 2.505966 13 H 2.188778 3.354136 2.826114 4.229968 4.240213 14 H 2.136056 2.768383 3.624703 3.707193 3.485955 15 H 3.230100 3.022643 2.028121 1.545761 2.120087 16 O 3.396756 3.512405 1.607822 2.525396 3.058577 17 H 4.126544 4.110406 2.179980 3.011104 3.656069 18 N 1.588802 2.323473 1.055150 3.529123 4.130880 19 O 2.418697 2.560370 1.989638 3.910130 4.700755 20 H 2.189662 1.836138 2.324390 3.349307 4.146265 21 H 2.196028 3.204564 1.711081 4.480088 5.015223 6 7 8 9 10 6 H 0.000000 7 C 3.676173 0.000000 8 H 3.919687 1.091106 0.000000 9 H 4.495020 1.093655 1.774215 0.000000 10 H 4.019128 1.091318 1.769148 1.783108 0.000000 11 C 2.720402 2.536255 2.828986 2.753950 3.473465 12 H 2.359340 3.484389 3.801115 3.775101 4.305118 13 H 3.719746 2.798970 3.230208 2.571408 3.763771 14 H 3.103251 2.761431 2.615093 3.040827 3.778169 15 H 1.995496 4.735546 5.284725 5.242860 5.105818 16 O 2.792910 4.817022 5.520409 5.147759 5.171140 17 H 3.372231 5.490527 6.249641 5.843019 5.696859 18 N 2.901383 2.481983 3.438415 2.764448 2.678554 19 O 3.254990 2.970526 3.905032 3.459311 2.624365 20 H 2.595902 2.857566 3.589180 3.619360 2.511078 21 H 3.872678 2.607692 3.654294 2.478260 2.819832 11 12 13 14 15 11 C 0.000000 12 H 1.090094 0.000000 13 H 1.093532 1.778445 0.000000 14 H 1.091623 1.770729 1.769957 0.000000 15 H 3.219669 2.413681 3.838749 3.998613 0.000000 16 O 3.355806 2.638674 3.704989 4.299617 0.998630 17 H 4.271608 3.588656 4.601128 5.221969 1.568507 18 N 2.470227 2.743419 2.674205 3.431654 2.904185 19 O 3.684924 3.925801 4.019395 4.517917 3.457081 20 H 3.572999 3.782367 4.154895 4.249775 3.289879 21 H 2.825727 3.257829 2.625878 3.786293 3.715170 16 17 18 19 20 16 O 0.000000 17 H 0.958500 0.000000 18 N 2.647523 3.169900 0.000000 19 O 3.299327 3.489634 1.394268 0.000000 20 H 3.425345 3.674762 1.824917 0.989690 0.000000 21 H 3.262194 3.753300 1.017668 1.955326 2.638856 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1310625 1.3661410 1.1690212 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.0647470191 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 470.0505359289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00709 SCF Done: E(RwB97XD) = -477.766727386 A.U. after 8 cycles Convg = 0.9391D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002202211 -0.001548842 -0.000858132 2 8 -0.004364403 0.003565585 -0.001111913 3 1 -0.000495592 0.000260649 0.000505589 4 8 0.006796393 -0.006164535 -0.005109238 5 1 -0.000000606 -0.000549254 -0.000582581 6 1 0.000696086 -0.000135965 -0.000296072 7 6 -0.002403681 -0.000754868 0.001342419 8 1 -0.000314076 -0.000006506 0.000065581 9 1 -0.000107313 -0.000102137 0.000166681 10 1 -0.000205701 0.000011453 0.000191906 11 6 -0.000339252 -0.000047047 -0.000538462 12 1 -0.000019850 0.000175322 -0.000039935 13 1 -0.000089414 0.000070100 -0.000091708 14 1 0.000122860 -0.000093060 0.000098682 15 1 0.000469661 0.000348253 0.000467605 16 8 0.005353709 0.004567276 0.005445618 17 1 0.000265734 0.000324379 0.000302002 18 7 -0.004201794 0.002809211 0.002148549 19 8 0.001882622 -0.002423707 -0.002091101 20 1 -0.000209690 -0.000601951 0.000139078 21 1 -0.000633484 0.000295644 -0.000154568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796393 RMS 0.002133832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.52301 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909191 -0.440070 0.069533 2 8 0 -0.344954 -0.618933 -1.124516 3 1 0 0.571330 0.972884 0.812305 4 8 0 2.085469 -0.999025 -0.903905 5 1 0 2.259367 -1.898853 -0.624774 6 1 0 1.066964 -0.916262 -1.035894 7 6 0 -2.430425 -0.372857 -0.023726 8 1 0 -2.783046 -1.335449 -0.397373 9 1 0 -2.907223 -0.177228 0.940882 10 1 0 -2.723875 0.399916 -0.736263 11 6 0 -0.438602 -1.372973 1.187049 12 1 0 0.649924 -1.406177 1.235596 13 1 0 -0.830761 -1.073280 2.162864 14 1 0 -0.806434 -2.376639 0.965652 15 1 0 2.283439 0.052968 0.218893 16 8 0 2.161318 0.737343 0.934971 17 1 0 2.687378 1.496465 0.678594 18 7 0 -0.444458 1.009317 0.531029 19 8 0 -0.554440 1.867845 -0.561862 20 1 0 -0.409859 1.204847 -1.282718 21 1 0 -1.020758 1.392881 1.276949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.332707 0.000000 3 H 2.177175 2.669220 0.000000 4 O 3.198124 2.469836 3.020997 0.000000 5 H 3.556666 2.944558 3.627884 0.958042 0.000000 6 H 2.313853 1.445604 2.688934 1.030351 1.598853 7 C 1.525572 2.370967 3.394186 4.643285 4.968307 8 H 2.128624 2.643185 4.247771 4.906342 5.078885 9 H 2.195557 3.320572 3.666009 5.385681 5.666474 10 H 2.155914 2.616880 3.685748 5.011480 5.489032 11 C 1.529904 2.433245 2.581365 3.298919 3.292157 12 H 2.173455 2.679489 2.417702 2.608453 2.508787 13 H 2.188411 3.353999 2.824298 4.232610 4.242805 14 H 2.136326 2.769710 3.625060 3.708931 3.486671 15 H 3.233926 3.027317 2.032167 1.551309 2.126490 16 O 3.400486 3.516016 1.612013 2.530256 3.064629 17 H 4.129942 4.113532 2.183958 3.015637 3.661986 18 N 1.590496 2.324206 1.054641 3.534545 4.135699 19 O 2.418879 2.558228 1.989133 3.912168 4.702072 20 H 2.187159 1.831779 2.325007 3.350703 4.146156 21 H 2.197728 3.204862 1.710858 4.486199 5.021084 6 7 8 9 10 6 H 0.000000 7 C 3.681237 0.000000 8 H 3.925048 1.091117 0.000000 9 H 4.499775 1.093653 1.774210 0.000000 10 H 4.023999 1.091330 1.769135 1.783123 0.000000 11 C 2.723379 2.536448 2.829880 2.753996 3.473434 12 H 2.360848 3.484565 3.802220 3.774979 4.304965 13 H 3.722643 2.798337 3.230319 2.570572 3.762862 14 H 3.106205 2.762491 2.617042 3.041601 3.779200 15 H 1.998427 4.739273 5.289306 5.245687 5.109393 16 O 2.795770 4.820347 5.524341 5.150396 5.174166 17 H 3.374383 5.493589 6.253237 5.845477 5.699640 18 N 2.906458 2.482383 3.439310 2.764251 2.678273 19 O 3.256518 2.971473 3.905743 3.460657 2.625201 20 H 2.596350 2.856028 3.587332 3.618197 2.510219 21 H 3.878139 2.607057 3.654148 2.477283 2.817732 11 12 13 14 15 11 C 0.000000 12 H 1.090114 0.000000 13 H 1.093536 1.778505 0.000000 14 H 1.091633 1.770776 1.769931 0.000000 15 H 3.221823 2.414779 3.840014 4.000995 0.000000 16 O 3.358060 2.639956 3.706564 4.301788 0.998023 17 H 4.273635 3.589819 4.602603 5.223989 1.567857 18 N 2.470973 2.743848 2.673823 3.432874 2.907483 19 O 3.684428 3.924356 4.018794 4.518013 3.457878 20 H 3.570117 3.779218 4.151994 4.247291 3.291735 21 H 2.827885 3.260002 2.627336 3.788420 3.719216 16 17 18 19 20 16 O 0.000000 17 H 0.958506 0.000000 18 N 2.650888 3.172930 0.000000 19 O 3.300589 3.490851 1.394122 0.000000 20 H 3.427485 3.677589 1.824584 0.990001 0.000000 21 H 3.266846 3.757530 1.017663 1.955574 2.638266 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1290656 1.3641345 1.1675930 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.8618962477 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.8476930465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.766940513 A.U. after 8 cycles Convg = 0.9350D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002190856 -0.001402623 -0.000771317 2 8 -0.004131379 0.003470031 -0.001026360 3 1 -0.000478538 0.000248219 0.000489182 4 8 0.006576188 -0.005911319 -0.004920735 5 1 0.000014981 -0.000518429 -0.000544282 6 1 0.000659838 -0.000130936 -0.000276951 7 6 -0.002403150 -0.000760863 0.001341509 8 1 -0.000304107 -0.000010131 0.000065383 9 1 -0.000108570 -0.000108527 0.000166841 10 1 -0.000213042 0.000009284 0.000193742 11 6 -0.000321566 -0.000044661 -0.000580287 12 1 -0.000018536 0.000170894 -0.000056097 13 1 -0.000074220 0.000056407 -0.000085714 14 1 0.000119767 -0.000087965 0.000082422 15 1 0.000447000 0.000332709 0.000448048 16 8 0.005201655 0.004359833 0.005253739 17 1 0.000254909 0.000309340 0.000280074 18 7 -0.004112916 0.002678383 0.002029701 19 8 0.001875176 -0.002375105 -0.002062072 20 1 -0.000177006 -0.000573904 0.000130510 21 1 -0.000615627 0.000289363 -0.000157339 ------------------------------------------------------------------- Cartesian Forces: Max 0.006576188 RMS 0.002060048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.56926 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910189 -0.440680 0.069198 2 8 0 -0.346333 -0.617759 -1.124853 3 1 0 0.568737 0.974202 0.814918 4 8 0 2.087685 -1.001010 -0.905564 5 1 0 2.259490 -1.901625 -0.627632 6 1 0 1.070511 -0.916967 -1.037345 7 6 0 -2.431523 -0.373207 -0.023113 8 1 0 -2.784676 -1.335515 -0.397018 9 1 0 -2.907818 -0.177836 0.941793 10 1 0 -2.725056 0.399962 -0.735205 11 6 0 -0.438746 -1.372993 1.186775 12 1 0 0.649831 -1.405259 1.235249 13 1 0 -0.831129 -1.073008 2.162413 14 1 0 -0.805792 -2.377107 0.966058 15 1 0 2.285814 0.054747 0.221291 16 8 0 2.163077 0.738805 0.936742 17 1 0 2.688736 1.498113 0.680065 18 7 0 -0.446049 1.010343 0.531802 19 8 0 -0.553798 1.867040 -0.562564 20 1 0 -0.410736 1.201772 -1.282050 21 1 0 -1.024074 1.394447 1.276101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.332309 0.000000 3 H 2.178351 2.671030 0.000000 4 O 3.201778 2.473745 3.027990 0.000000 5 H 3.559044 2.947177 3.634553 0.958055 0.000000 6 H 2.318288 1.450735 2.694286 1.029113 1.597212 7 C 1.525625 2.371003 3.394019 4.647161 4.970625 8 H 2.128800 2.643943 4.248407 4.910236 5.081070 9 H 2.195685 3.320506 3.664659 5.389379 5.668828 10 H 2.155803 2.616468 3.685337 5.015399 5.491318 11 C 1.529851 2.433627 2.581205 3.301380 3.294237 12 H 2.173419 2.680034 2.417662 2.610350 2.511515 13 H 2.188068 3.353863 2.822487 4.235227 4.245337 14 H 2.136587 2.770977 3.625389 3.710637 3.487389 15 H 3.237749 3.031924 2.036208 1.556818 2.132781 16 O 3.404230 3.519599 1.616222 2.535100 3.070575 17 H 4.133320 4.116586 2.187936 3.020115 3.667770 18 N 1.592136 2.324900 1.054160 3.539968 4.140505 19 O 2.419031 2.556059 1.988643 3.914179 4.703367 20 H 2.184714 1.827444 2.325604 3.352029 4.146015 21 H 2.199381 3.205134 1.710656 4.492319 5.026936 6 7 8 9 10 6 H 0.000000 7 C 3.686270 0.000000 8 H 3.930352 1.091128 0.000000 9 H 4.504487 1.093650 1.774204 0.000000 10 H 4.028886 1.091342 1.769125 1.783136 0.000000 11 C 2.726266 2.536644 2.830759 2.754040 3.473412 12 H 2.362221 3.484731 3.803288 3.774858 4.304808 13 H 3.725458 2.797768 3.230472 2.569802 3.762019 14 H 3.109042 2.763526 2.618945 3.042350 3.780209 15 H 2.001338 4.743011 5.293865 5.248527 5.113011 16 O 2.798625 4.823717 5.528289 5.153080 5.177264 17 H 3.376501 5.496667 6.256820 5.847967 5.702461 18 N 2.911478 2.482790 3.440193 2.764085 2.678011 19 O 3.257989 2.972468 3.906479 3.462083 2.626116 20 H 2.596734 2.854657 3.585624 3.617212 2.509585 21 H 3.883550 2.606429 3.654003 2.476354 2.815615 11 12 13 14 15 11 C 0.000000 12 H 1.090133 0.000000 13 H 1.093538 1.778557 0.000000 14 H 1.091643 1.770817 1.769911 0.000000 15 H 3.223946 2.415816 3.841239 4.003326 0.000000 16 O 3.360311 2.641218 3.708127 4.303946 0.997432 17 H 4.275645 3.590951 4.604070 5.225978 1.567203 18 N 2.471706 2.744253 2.673486 3.434066 2.910783 19 O 3.683916 3.922856 4.018245 4.518072 3.458646 20 H 3.567253 3.776005 4.149178 4.244813 3.293491 21 H 2.830073 3.262206 2.628899 3.790567 3.723276 16 17 18 19 20 16 O 0.000000 17 H 0.958513 0.000000 18 N 2.654289 3.175969 0.000000 19 O 3.301854 3.492028 1.393979 0.000000 20 H 3.429561 3.680277 1.824268 0.990308 0.000000 21 H 3.271539 3.761777 1.017659 1.955810 2.637697 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1271044 1.3621233 1.1661599 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.6598656808 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.6456704122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.767145926 A.U. after 8 cycles Convg = 0.9194D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002170272 -0.001270078 -0.000698006 2 8 -0.003910634 0.003371782 -0.000934389 3 1 -0.000462487 0.000234765 0.000471389 4 8 0.006353604 -0.005667749 -0.004742866 5 1 0.000028258 -0.000489262 -0.000507839 6 1 0.000625179 -0.000126994 -0.000258981 7 6 -0.002395178 -0.000765607 0.001337876 8 1 -0.000293947 -0.000013741 0.000064794 9 1 -0.000109367 -0.000114631 0.000166905 10 1 -0.000219776 0.000007564 0.000194750 11 6 -0.000304452 -0.000042067 -0.000618916 12 1 -0.000016987 0.000165745 -0.000070325 13 1 -0.000060939 0.000043717 -0.000080025 14 1 0.000116145 -0.000082900 0.000066910 15 1 0.000427177 0.000319042 0.000430664 16 8 0.005043033 0.004164669 0.005069903 17 1 0.000242852 0.000294974 0.000260063 18 7 -0.004015284 0.002555799 0.001914461 19 8 0.001867086 -0.002319682 -0.002029764 20 1 -0.000147087 -0.000547707 0.000122584 21 1 -0.000596923 0.000282362 -0.000159189 ------------------------------------------------------------------- Cartesian Forces: Max 0.006353604 RMS 0.001987876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 1.61550 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911214 -0.441254 0.068882 2 8 0 -0.347688 -0.616575 -1.125169 3 1 0 0.566140 0.975492 0.817528 4 8 0 2.089906 -1.002985 -0.907224 5 1 0 2.259686 -1.904337 -0.630398 6 1 0 1.073998 -0.917679 -1.038753 7 6 0 -2.432658 -0.373571 -0.022479 8 1 0 -2.786309 -1.335603 -0.396655 9 1 0 -2.908438 -0.178501 0.942738 10 1 0 -2.726316 0.399999 -0.734101 11 6 0 -0.438886 -1.373012 1.186472 12 1 0 0.649742 -1.404338 1.234815 13 1 0 -0.831439 -1.072794 2.161974 14 1 0 -0.805147 -2.377564 0.966394 15 1 0 2.288174 0.056512 0.223680 16 8 0 2.164845 0.740255 0.938516 17 1 0 2.690076 1.499748 0.681483 18 7 0 -0.447659 1.011358 0.532557 19 8 0 -0.553135 1.866226 -0.563280 20 1 0 -0.411485 1.198728 -1.281398 21 1 0 -1.027407 1.396032 1.275214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.331937 0.000000 3 H 2.179499 2.672795 0.000000 4 O 3.205471 2.477635 3.034964 0.000000 5 H 3.561490 2.949835 3.641154 0.958068 0.000000 6 H 2.322693 1.455789 2.699592 1.027933 1.595652 7 C 1.525687 2.371091 3.393873 4.651077 4.973017 8 H 2.128983 2.644732 4.249037 4.914142 5.083322 9 H 2.195807 3.320480 3.663341 5.393105 5.671223 10 H 2.155711 2.616148 3.684971 5.019396 5.493718 11 C 1.529795 2.433968 2.581021 3.303828 3.296303 12 H 2.173364 2.680477 2.417583 2.612181 2.514148 13 H 2.187748 3.353723 2.820681 4.237819 4.247806 14 H 2.136837 2.772180 3.625682 3.712309 3.488106 15 H 3.241576 3.036480 2.040241 1.562303 2.138970 16 O 3.407985 3.523153 1.620442 2.539934 3.076419 17 H 4.136672 4.119566 2.191907 3.024545 3.673427 18 N 1.593725 2.325557 1.053700 3.545390 4.145294 19 O 2.419155 2.553865 1.988168 3.916163 4.704637 20 H 2.182322 1.823131 2.326171 3.353283 4.145838 21 H 2.200991 3.205378 1.710475 4.498440 5.032771 6 7 8 9 10 6 H 0.000000 7 C 3.691273 0.000000 8 H 3.935597 1.091138 0.000000 9 H 4.509156 1.093647 1.774197 0.000000 10 H 4.033792 1.091354 1.769120 1.783150 0.000000 11 C 2.729061 2.536842 2.831622 2.754079 3.473400 12 H 2.363460 3.484889 3.804322 3.774735 4.304652 13 H 3.728191 2.797257 3.230661 2.569090 3.761241 14 H 3.111762 2.764533 2.620799 3.043069 3.781195 15 H 2.004248 4.746769 5.298413 5.251386 5.116683 16 O 2.801480 4.827127 5.532251 5.155806 5.180432 17 H 3.378591 5.499753 6.260383 5.850481 5.705316 18 N 2.916443 2.483206 3.441067 2.763954 2.677771 19 O 3.259411 2.973510 3.907242 3.463589 2.627112 20 H 2.597059 2.853444 3.584048 3.616396 2.509172 21 H 3.888909 2.605808 3.653863 2.475474 2.813489 11 12 13 14 15 11 C 0.000000 12 H 1.090151 0.000000 13 H 1.093541 1.778607 0.000000 14 H 1.091653 1.770853 1.769895 0.000000 15 H 3.226046 2.416803 3.842435 4.005619 0.000000 16 O 3.362559 2.642463 3.709679 4.306092 0.996848 17 H 4.277636 3.592054 4.605529 5.227935 1.566537 18 N 2.472428 2.744638 2.673196 3.435229 2.914090 19 O 3.683388 3.921306 4.017749 4.518093 3.459394 20 H 3.564405 3.772729 4.146443 4.242334 3.295159 21 H 2.832285 3.264435 2.630561 3.792730 3.727348 16 17 18 19 20 16 O 0.000000 17 H 0.958521 0.000000 18 N 2.657720 3.179007 0.000000 19 O 3.303122 3.493158 1.393838 0.000000 20 H 3.431572 3.682824 1.823965 0.990611 0.000000 21 H 3.276261 3.766026 1.017655 1.956036 2.637149 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1251761 1.3601104 1.1647230 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.4588330255 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.4446457196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.767343828 A.U. after 8 cycles Convg = 0.9022D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002144187 -0.001149002 -0.000634083 2 8 -0.003701973 0.003271776 -0.000839337 3 1 -0.000447226 0.000222196 0.000454038 4 8 0.006129054 -0.005429529 -0.004570650 5 1 0.000039106 -0.000461280 -0.000473068 6 1 0.000596019 -0.000124057 -0.000242378 7 6 -0.002379172 -0.000768685 0.001331450 8 1 -0.000283546 -0.000016915 0.000063972 9 1 -0.000109786 -0.000120317 0.000166717 10 1 -0.000225677 0.000005417 0.000195550 11 6 -0.000287747 -0.000039531 -0.000654047 12 1 -0.000015891 0.000160163 -0.000082934 13 1 -0.000048930 0.000031832 -0.000074939 14 1 0.000112148 -0.000077738 0.000052138 15 1 0.000409789 0.000305812 0.000414219 16 8 0.004878176 0.003975773 0.004889539 17 1 0.000230169 0.000282174 0.000241704 18 7 -0.003911971 0.002439400 0.001801064 19 8 0.001858941 -0.002258881 -0.001994462 20 1 -0.000120277 -0.000523735 0.000115710 21 1 -0.000577020 0.000275128 -0.000160206 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129054 RMS 0.001916617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.66175 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912263 -0.441793 0.068584 2 8 0 -0.349020 -0.615384 -1.125462 3 1 0 0.563536 0.976759 0.820136 4 8 0 2.092130 -1.004949 -0.908885 5 1 0 2.259947 -1.906991 -0.633070 6 1 0 1.077445 -0.918401 -1.040123 7 6 0 -2.433826 -0.373951 -0.021824 8 1 0 -2.787944 -1.335712 -0.396282 9 1 0 -2.909083 -0.179223 0.943717 10 1 0 -2.727657 0.400026 -0.732953 11 6 0 -0.439025 -1.373031 1.186142 12 1 0 0.649655 -1.403415 1.234294 13 1 0 -0.831694 -1.072640 2.161547 14 1 0 -0.804502 -2.378008 0.966658 15 1 0 2.290529 0.058265 0.226061 16 8 0 2.166618 0.741692 0.940292 17 1 0 2.691390 1.501374 0.682852 18 7 0 -0.449287 1.012364 0.533295 19 8 0 -0.552449 1.865403 -0.564010 20 1 0 -0.412115 1.195707 -1.280755 21 1 0 -1.030751 1.397636 1.274292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.331586 0.000000 3 H 2.180620 2.674515 0.000000 4 O 3.209200 2.481507 3.041920 0.000000 5 H 3.563992 2.952526 3.647689 0.958080 0.000000 6 H 2.327085 1.460789 2.704866 1.026791 1.594150 7 C 1.525755 2.371227 3.393743 4.655030 4.975473 8 H 2.129171 2.645548 4.249660 4.918056 5.085629 9 H 2.195926 3.320490 3.662055 5.396858 5.673650 10 H 2.155638 2.615919 3.684651 5.023470 5.496226 11 C 1.529737 2.434264 2.580814 3.306261 3.298347 12 H 2.173289 2.680819 2.417472 2.613948 2.516679 13 H 2.187454 3.353578 2.818880 4.240387 4.250208 14 H 2.137072 2.773314 3.625942 3.713950 3.488815 15 H 3.245417 3.040993 2.044275 1.567766 2.145058 16 O 3.411748 3.526674 1.624675 2.544751 3.082158 17 H 4.139993 4.122470 2.195867 3.028927 3.678960 18 N 1.595266 2.326175 1.053260 3.550807 4.150059 19 O 2.419255 2.551650 1.987705 3.918119 4.705879 20 H 2.179970 1.818831 2.326710 3.354462 4.145618 21 H 2.202559 3.205592 1.710305 4.504559 5.038579 6 7 8 9 10 6 H 0.000000 7 C 3.696265 0.000000 8 H 3.940800 1.091148 0.000000 9 H 4.513802 1.093645 1.774188 0.000000 10 H 4.038738 1.091367 1.769116 1.783162 0.000000 11 C 2.731781 2.537040 2.832469 2.754112 3.473398 12 H 2.364575 3.485037 3.805319 3.774612 4.304497 13 H 3.730857 2.796802 3.230884 2.568433 3.760526 14 H 3.114377 2.765508 2.622599 3.043755 3.782152 15 H 2.007156 4.750556 5.302959 5.254274 5.120419 16 O 2.804328 4.830570 5.536219 5.158569 5.183668 17 H 3.380648 5.502840 6.263920 5.853012 5.708199 18 N 2.921371 2.483630 3.441931 2.763860 2.677557 19 O 3.260798 2.974601 3.908031 3.465178 2.628193 20 H 2.597334 2.852375 3.582588 3.615737 2.508969 21 H 3.894231 2.605198 3.653729 2.474650 2.811360 11 12 13 14 15 11 C 0.000000 12 H 1.090168 0.000000 13 H 1.093544 1.778653 0.000000 14 H 1.091662 1.770885 1.769883 0.000000 15 H 3.228131 2.417748 3.843609 4.007883 0.000000 16 O 3.364799 2.643690 3.711219 4.308222 0.996269 17 H 4.279603 3.593128 4.606974 5.229858 1.565858 18 N 2.473140 2.745006 2.672954 3.436365 2.917411 19 O 3.682846 3.919710 4.017305 4.518076 3.460128 20 H 3.561561 3.769385 4.143777 4.239843 3.296749 21 H 2.834520 3.266688 2.632320 3.794906 3.731434 16 17 18 19 20 16 O 0.000000 17 H 0.958529 0.000000 18 N 2.661178 3.182036 0.000000 19 O 3.304388 3.494235 1.393699 0.000000 20 H 3.433518 3.685232 1.823670 0.990914 0.000000 21 H 3.281004 3.770265 1.017650 1.956255 2.636617 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1232819 1.3580978 1.1632836 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.2590669630 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.2448876493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.767534452 A.U. after 8 cycles Convg = 0.8868D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002111494 -0.001038286 -0.000577793 2 8 -0.003507422 0.003171931 -0.000744269 3 1 -0.000433042 0.000208442 0.000435761 4 8 0.005908693 -0.005200904 -0.004405396 5 1 0.000048625 -0.000435762 -0.000440299 6 1 0.000566995 -0.000121037 -0.000226896 7 6 -0.002358942 -0.000770644 0.001322902 8 1 -0.000273006 -0.000020218 0.000062744 9 1 -0.000109342 -0.000125666 0.000165952 10 1 -0.000230498 0.000003590 0.000195773 11 6 -0.000271424 -0.000037172 -0.000685555 12 1 -0.000014515 0.000154545 -0.000094177 13 1 -0.000038060 0.000020900 -0.000070532 14 1 0.000108037 -0.000072690 0.000038170 15 1 0.000393965 0.000292827 0.000397620 16 8 0.004711455 0.003797841 0.004717112 17 1 0.000217162 0.000271030 0.000225289 18 7 -0.003804691 0.002330055 0.001691339 19 8 0.001851046 -0.002195557 -0.001956778 20 1 -0.000096334 -0.000501395 0.000109096 21 1 -0.000557209 0.000268171 -0.000160064 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908693 RMS 0.001847580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.70799 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913335 -0.442298 0.068302 2 8 0 -0.350331 -0.614185 -1.125730 3 1 0 0.560923 0.977990 0.822734 4 8 0 2.094354 -1.006902 -0.910546 5 1 0 2.260270 -1.909590 -0.635653 6 1 0 1.080848 -0.919133 -1.041455 7 6 0 -2.435026 -0.374346 -0.021150 8 1 0 -2.789575 -1.335845 -0.395904 9 1 0 -2.909749 -0.180004 0.944729 10 1 0 -2.729074 0.400044 -0.731761 11 6 0 -0.439159 -1.373049 1.185784 12 1 0 0.649574 -1.402491 1.233689 13 1 0 -0.831896 -1.072544 2.161130 14 1 0 -0.803857 -2.378439 0.966850 15 1 0 2.292881 0.060010 0.228435 16 8 0 2.168395 0.743117 0.942071 17 1 0 2.692674 1.502998 0.684180 18 7 0 -0.450929 1.013362 0.534012 19 8 0 -0.551740 1.864574 -0.564754 20 1 0 -0.412633 1.192705 -1.280123 21 1 0 -1.034098 1.399258 1.273337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.331252 0.000000 3 H 2.181702 2.676176 0.000000 4 O 3.212960 2.485360 3.048846 0.000000 5 H 3.566549 2.955248 3.654147 0.958092 0.000000 6 H 2.331459 1.465732 2.710092 1.025687 1.592707 7 C 1.525832 2.371408 3.393622 4.659017 4.977992 8 H 2.129364 2.646384 4.250265 4.921974 5.087986 9 H 2.196039 3.320532 3.660792 5.400634 5.676105 10 H 2.155586 2.615777 3.684367 5.027616 5.498837 11 C 1.529675 2.434514 2.580573 3.308678 3.300368 12 H 2.173196 2.681062 2.417319 2.615650 2.519113 13 H 2.187183 3.353422 2.817079 4.242928 4.252544 14 H 2.137292 2.774376 3.626156 3.715555 3.489514 15 H 3.249273 3.045468 2.048306 1.573210 2.151054 16 O 3.415515 3.530163 1.628917 2.549556 3.087800 17 H 4.143281 4.125302 2.199816 3.033272 3.684385 18 N 1.596762 2.326752 1.052833 3.556217 4.154800 19 O 2.419332 2.549413 1.987253 3.920045 4.707094 20 H 2.177657 1.814545 2.327214 3.355569 4.145358 21 H 2.204091 3.205778 1.710147 4.510672 5.044361 6 7 8 9 10 6 H 0.000000 7 C 3.701242 0.000000 8 H 3.945955 1.091158 0.000000 9 H 4.518418 1.093642 1.774178 0.000000 10 H 4.043717 1.091380 1.769115 1.783176 0.000000 11 C 2.734420 2.537239 2.833298 2.754138 3.473405 12 H 2.365568 3.485177 3.806279 3.774486 4.304345 13 H 3.733453 2.796400 3.231139 2.567826 3.759869 14 H 3.116885 2.766450 2.624344 3.044402 3.783081 15 H 2.010065 4.754374 5.307502 5.257189 5.124221 16 O 2.807171 4.834047 5.540192 5.161366 5.186966 17 H 3.382679 5.505926 6.267429 5.855554 5.711108 18 N 2.926256 2.484065 3.442787 2.763802 2.677365 19 O 3.262148 2.975741 3.908848 3.466849 2.629358 20 H 2.597559 2.851445 3.581238 3.615229 2.508967 21 H 3.899512 2.604605 3.653608 2.473886 2.809233 11 12 13 14 15 11 C 0.000000 12 H 1.090184 0.000000 13 H 1.093547 1.778697 0.000000 14 H 1.091670 1.770914 1.769873 0.000000 15 H 3.230205 2.418658 3.844765 4.010121 0.000000 16 O 3.367031 2.644900 3.712745 4.310337 0.995695 17 H 4.281546 3.594174 4.608404 5.231747 1.565169 18 N 2.473843 2.745359 2.672760 3.437472 2.920745 19 O 3.682290 3.918068 4.016913 4.518022 3.460848 20 H 3.558721 3.765976 4.141178 4.237336 3.298265 21 H 2.836777 3.268963 2.634173 3.797096 3.735532 16 17 18 19 20 16 O 0.000000 17 H 0.958538 0.000000 18 N 2.664658 3.185049 0.000000 19 O 3.305650 3.495253 1.393561 0.000000 20 H 3.435402 3.687506 1.823381 0.991217 0.000000 21 H 3.285761 3.774480 1.017646 1.956468 2.636103 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1214202 1.3560877 1.1618424 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.0606988191 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 469.0465275147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.767718054 A.U. after 8 cycles Convg = 0.8696D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002078182 -0.000936720 -0.000526166 2 8 -0.003327461 0.003071466 -0.000652927 3 1 -0.000419358 0.000195160 0.000418643 4 8 0.005692834 -0.004981603 -0.004246514 5 1 0.000056313 -0.000411070 -0.000409726 6 1 0.000542119 -0.000118993 -0.000212598 7 6 -0.002330544 -0.000772050 0.001311781 8 1 -0.000262304 -0.000023093 0.000061488 9 1 -0.000109028 -0.000130447 0.000165333 10 1 -0.000233947 0.000002000 0.000195746 11 6 -0.000255713 -0.000034878 -0.000713753 12 1 -0.000012962 0.000148840 -0.000103988 13 1 -0.000028449 0.000011024 -0.000066704 14 1 0.000103966 -0.000068006 0.000025156 15 1 0.000379634 0.000280265 0.000381419 16 8 0.004543361 0.003629560 0.004550685 17 1 0.000203588 0.000260724 0.000210747 18 7 -0.003694209 0.002225984 0.001585891 19 8 0.001842831 -0.002128089 -0.001918014 20 1 -0.000075757 -0.000481177 0.000102833 21 1 -0.000536732 0.000261103 -0.000159333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692834 RMS 0.001780599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.75424 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914429 -0.442770 0.068036 2 8 0 -0.351623 -0.612981 -1.125973 3 1 0 0.558303 0.979185 0.825325 4 8 0 2.096579 -1.008843 -0.912208 5 1 0 2.260651 -1.912134 -0.638147 6 1 0 1.084223 -0.919880 -1.042752 7 6 0 -2.436256 -0.374756 -0.020456 8 1 0 -2.791201 -1.336000 -0.395521 9 1 0 -2.910436 -0.180843 0.945772 10 1 0 -2.730563 0.400052 -0.730525 11 6 0 -0.439291 -1.373067 1.185398 12 1 0 0.649497 -1.401567 1.233003 13 1 0 -0.832048 -1.072504 2.160719 14 1 0 -0.803212 -2.378857 0.966970 15 1 0 2.295235 0.061746 0.230799 16 8 0 2.170172 0.744531 0.943852 17 1 0 2.693920 1.504623 0.685471 18 7 0 -0.452584 1.014351 0.534711 19 8 0 -0.551007 1.863740 -0.565510 20 1 0 -0.413053 1.189717 -1.279501 21 1 0 -1.037444 1.400897 1.272352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.330931 0.000000 3 H 2.182746 2.677783 0.000000 4 O 3.216751 2.489196 3.055744 0.000000 5 H 3.569154 2.957997 3.660528 0.958104 0.000000 6 H 2.335828 1.470635 2.715280 1.024608 1.591307 7 C 1.525914 2.371626 3.393506 4.663034 4.980563 8 H 2.129558 2.647235 4.250849 4.925890 5.090384 9 H 2.196149 3.320601 3.659552 5.404432 5.678584 10 H 2.155549 2.615716 3.684115 5.031829 5.501541 11 C 1.529610 2.434718 2.580297 3.311080 3.302362 12 H 2.173087 2.681208 2.417126 2.617291 2.521448 13 H 2.186933 3.353254 2.815276 4.245444 4.254811 14 H 2.137495 2.775366 3.626324 3.717128 3.490199 15 H 3.253148 3.049909 2.052337 1.578636 2.156958 16 O 3.419284 3.533620 1.633167 2.554349 3.093344 17 H 4.146535 4.128064 2.203748 3.037583 3.689704 18 N 1.598214 2.327289 1.052419 3.561618 4.159514 19 O 2.419389 2.547159 1.986814 3.921944 4.708282 20 H 2.175373 1.810267 2.327691 3.356609 4.145058 21 H 2.205588 3.205934 1.709995 4.516774 5.050110 6 7 8 9 10 6 H 0.000000 7 C 3.706213 0.000000 8 H 3.951072 1.091168 0.000000 9 H 4.523019 1.093639 1.774167 0.000000 10 H 4.048740 1.091394 1.769118 1.783189 0.000000 11 C 2.736992 2.537435 2.834106 2.754156 3.473419 12 H 2.366447 3.485308 3.807202 3.774360 4.304193 13 H 3.735989 2.796044 3.231420 2.567266 3.759265 14 H 3.119296 2.767356 2.626029 3.045013 3.783980 15 H 2.012976 4.758221 5.312043 5.260138 5.128084 16 O 2.810008 4.837548 5.544164 5.164194 5.190319 17 H 3.384685 5.509003 6.270904 5.858103 5.714031 18 N 2.931111 2.484509 3.443633 2.763784 2.677195 19 O 3.263475 2.976930 3.909693 3.468602 2.630604 20 H 2.597746 2.850635 3.579980 3.614858 2.509143 21 H 3.904763 2.604030 3.653500 2.473187 2.807109 11 12 13 14 15 11 C 0.000000 12 H 1.090201 0.000000 13 H 1.093548 1.778740 0.000000 14 H 1.091679 1.770941 1.769867 0.000000 15 H 3.232272 2.419536 3.845909 4.012339 0.000000 16 O 3.369253 2.646092 3.714257 4.312436 0.995128 17 H 4.283461 3.595191 4.609815 5.233602 1.564471 18 N 2.474538 2.745697 2.672613 3.438553 2.924094 19 O 3.681722 3.916387 4.016570 4.517934 3.461558 20 H 3.555879 3.762505 4.138637 4.234805 3.299720 21 H 2.839053 3.271257 2.636113 3.799297 3.739640 16 17 18 19 20 16 O 0.000000 17 H 0.958547 0.000000 18 N 2.668154 3.188038 0.000000 19 O 3.306905 3.496208 1.393425 0.000000 20 H 3.437229 3.689656 1.823096 0.991524 0.000000 21 H 3.290521 3.778659 1.017641 1.956676 2.635605 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1195890 1.3540820 1.1604004 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.8638222535 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.8496589752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00708 SCF Done: E(RwB97XD) = -477.767894897 A.U. after 8 cycles Convg = 0.8532D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002039992 -0.000844551 -0.000479009 2 8 -0.003162180 0.002972871 -0.000565782 3 1 -0.000406591 0.000182406 0.000401841 4 8 0.005483484 -0.004770846 -0.004092828 5 1 0.000062824 -0.000388135 -0.000380878 6 1 0.000517146 -0.000116825 -0.000199817 7 6 -0.002297860 -0.000772382 0.001298868 8 1 -0.000251913 -0.000025628 0.000059854 9 1 -0.000107563 -0.000134845 0.000163642 10 1 -0.000236499 0.000000139 0.000195392 11 6 -0.000240010 -0.000032607 -0.000738474 12 1 -0.000011809 0.000143391 -0.000112458 13 1 -0.000019837 0.000002084 -0.000062897 14 1 0.000100120 -0.000063719 0.000013148 15 1 0.000366120 0.000267749 0.000364822 16 8 0.004375618 0.003470260 0.004390364 17 1 0.000189655 0.000251652 0.000197789 18 7 -0.003582596 0.002127700 0.001485617 19 8 0.001835541 -0.002060353 -0.001878861 20 1 -0.000057369 -0.000462336 0.000097883 21 1 -0.000516286 0.000253975 -0.000158216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483484 RMS 0.001715933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.80048 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915543 -0.443212 0.067784 2 8 0 -0.352899 -0.611772 -1.126190 3 1 0 0.555671 0.980343 0.827907 4 8 0 2.098803 -1.010774 -0.913871 5 1 0 2.261084 -1.914626 -0.640554 6 1 0 1.087564 -0.920641 -1.044019 7 6 0 -2.437513 -0.375182 -0.019744 8 1 0 -2.792821 -1.336176 -0.395133 9 1 0 -2.911140 -0.181741 0.946846 10 1 0 -2.732123 0.400049 -0.729246 11 6 0 -0.439419 -1.373084 1.184985 12 1 0 0.649424 -1.400643 1.232240 13 1 0 -0.832152 -1.072518 2.160316 14 1 0 -0.802568 -2.379263 0.967019 15 1 0 2.297591 0.063474 0.233151 16 8 0 2.171948 0.745934 0.945635 17 1 0 2.695123 1.506254 0.686730 18 7 0 -0.454249 1.015333 0.535389 19 8 0 -0.550249 1.862902 -0.566280 20 1 0 -0.413374 1.186736 -1.278883 21 1 0 -1.040784 1.402552 1.271339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.330622 0.000000 3 H 2.183751 2.679333 0.000000 4 O 3.220568 2.493016 3.062613 0.000000 5 H 3.571801 2.960773 3.666832 0.958116 0.000000 6 H 2.340188 1.475495 2.720433 1.023556 1.589949 7 C 1.526001 2.371879 3.393393 4.667077 4.983182 8 H 2.129753 2.648099 4.251410 4.929804 5.092818 9 H 2.196252 3.320693 3.658328 5.408243 5.681076 10 H 2.155529 2.615732 3.683891 5.036105 5.504335 11 C 1.529540 2.434874 2.579986 3.313463 3.304327 12 H 2.172960 2.681261 2.416893 2.618872 2.523684 13 H 2.186704 3.353073 2.813469 4.247934 4.257009 14 H 2.137681 2.776284 3.626447 3.718664 3.490865 15 H 3.257040 3.054319 2.056373 1.584041 2.162770 16 O 3.423053 3.537044 1.637424 2.559128 3.098793 17 H 4.149750 4.130756 2.207661 3.041866 3.694928 18 N 1.599626 2.327786 1.052012 3.567007 4.164197 19 O 2.419429 2.544888 1.986385 3.923813 4.709440 20 H 2.173113 1.805991 2.328135 3.357577 4.144712 21 H 2.207051 3.206061 1.709842 4.522863 5.055822 6 7 8 9 10 6 H 0.000000 7 C 3.711176 0.000000 8 H 3.956149 1.091178 0.000000 9 H 4.527599 1.093636 1.774156 0.000000 10 H 4.053802 1.091408 1.769122 1.783202 0.000000 11 C 2.739496 2.537628 2.834896 2.754163 3.473438 12 H 2.367218 3.485429 3.808091 3.774227 4.304042 13 H 3.738468 2.795733 3.231727 2.566746 3.758711 14 H 3.121610 2.768228 2.627660 3.045585 3.784848 15 H 2.015889 4.762099 5.316583 5.263114 5.132008 16 O 2.812842 4.841073 5.548133 5.167046 5.193724 17 H 3.386673 5.512065 6.274342 5.860646 5.716964 18 N 2.935935 2.484963 3.444472 2.763801 2.677048 19 O 3.264778 2.978168 3.910565 3.470435 2.631933 20 H 2.597886 2.849940 3.578809 3.614614 2.509497 21 H 3.909983 2.603475 3.653408 2.472551 2.804991 11 12 13 14 15 11 C 0.000000 12 H 1.090217 0.000000 13 H 1.093550 1.778781 0.000000 14 H 1.091687 1.770965 1.769864 0.000000 15 H 3.234333 2.420386 3.847042 4.014537 0.000000 16 O 3.371463 2.647266 3.715755 4.314517 0.994571 17 H 4.285347 3.596181 4.611203 5.235422 1.563771 18 N 2.475224 2.746022 2.672512 3.439610 2.927457 19 O 3.681143 3.914666 4.016277 4.517812 3.462257 20 H 3.553028 3.758964 4.136146 4.232245 3.301105 21 H 2.841347 3.273566 2.638139 3.801510 3.743756 16 17 18 19 20 16 O 0.000000 17 H 0.958557 0.000000 18 N 2.671664 3.190995 0.000000 19 O 3.308150 3.497094 1.393292 0.000000 20 H 3.438994 3.691677 1.822810 0.991836 0.000000 21 H 3.295281 3.782793 1.017636 1.956882 2.635119 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1177877 1.3520825 1.1589588 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.6685786388 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.6544233900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768065242 A.U. after 8 cycles Convg = 0.8372D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 1.04D-01 6.32D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.45D-02 2.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 3.02D-04 3.77D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 2.45D-06 1.70D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.31D-08 1.48D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 7.22D-11 1.03D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001985414 -0.000759057 -0.000437061 2 8 -0.002998428 0.002883483 -0.000480559 3 1 -0.000389962 0.000169630 0.000386172 4 8 0.005258371 -0.004544538 -0.003921873 5 1 0.000065112 -0.000364963 -0.000351813 6 1 0.000496762 -0.000113461 -0.000187775 7 6 -0.002247205 -0.000767296 0.001287438 8 1 -0.000243684 -0.000031883 0.000055780 9 1 -0.000108338 -0.000138609 0.000163980 10 1 -0.000238817 0.000002050 0.000191139 11 6 -0.000218364 -0.000040156 -0.000754904 12 1 -0.000007019 0.000136945 -0.000120497 13 1 -0.000016116 -0.000007908 -0.000051095 14 1 0.000097031 -0.000061772 -0.000000629 15 1 0.000345208 0.000254405 0.000346472 16 8 0.004173994 0.003293938 0.004205607 17 1 0.000175588 0.000247344 0.000184843 18 7 -0.003458566 0.002035731 0.001395085 19 8 0.001835753 -0.001999297 -0.001845266 20 1 -0.000038160 -0.000443033 0.000089155 21 1 -0.000497746 0.000248449 -0.000154201 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258371 RMS 0.001646295 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= -0.0000402004 Current lowest Hessian eigenvalue = 0.0000107389 Pt151 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.84673 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916673 -0.443626 0.067546 2 8 0 -0.354161 -0.610546 -1.126381 3 1 0 0.553029 0.981472 0.830498 4 8 0 2.101028 -1.012689 -0.915530 5 1 0 2.261543 -1.917066 -0.642866 6 1 0 1.090890 -0.921407 -1.045269 7 6 0 -2.438794 -0.375624 -0.019009 8 1 0 -2.794443 -1.336376 -0.394749 9 1 0 -2.911871 -0.182703 0.947955 10 1 0 -2.733753 0.400043 -0.727923 11 6 0 -0.439540 -1.373109 1.184548 12 1 0 0.649366 -1.399724 1.231398 13 1 0 -0.832223 -1.072617 2.159938 14 1 0 -0.801909 -2.379667 0.966977 15 1 0 2.299905 0.065189 0.235470 16 8 0 2.173709 0.747322 0.947413 17 1 0 2.696260 1.507901 0.687958 18 7 0 -0.455924 1.016316 0.536055 19 8 0 -0.549455 1.862052 -0.567069 20 1 0 -0.413581 1.183754 -1.278280 21 1 0 -1.044132 1.404236 1.270293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.330317 0.000000 3 H 2.184724 2.680837 0.000000 4 O 3.224406 2.496825 3.069462 0.000000 5 H 3.574461 2.963561 3.673057 0.958127 0.000000 6 H 2.344555 1.480333 2.725572 1.022519 1.588614 7 C 1.526097 2.372163 3.393284 4.671145 4.985822 8 H 2.129963 2.648980 4.251966 4.933724 5.095269 9 H 2.196364 3.320813 3.657134 5.412080 5.683567 10 H 2.155535 2.615820 3.683703 5.040448 5.507197 11 C 1.529473 2.434992 2.579650 3.315828 3.306233 12 H 2.172821 2.681229 2.416628 2.620385 2.525792 13 H 2.186519 3.352901 2.811692 4.250419 4.259131 14 H 2.137850 2.777124 3.626532 3.720148 3.491465 15 H 3.260899 3.058647 2.060391 1.589394 2.168474 16 O 3.426803 3.540417 1.641676 2.563880 3.104137 17 H 4.152908 4.133366 2.211535 3.046120 3.700063 18 N 1.601005 2.328245 1.051616 3.572389 4.168838 19 O 2.419449 2.542579 1.985972 3.925637 4.710540 20 H 2.170878 1.801698 2.328561 3.358454 4.144288 21 H 2.208492 3.206158 1.709699 4.528949 5.061493 6 7 8 9 10 6 H 0.000000 7 C 3.716148 0.000000 8 H 3.961211 1.091197 0.000000 9 H 4.532186 1.093636 1.774149 0.000000 10 H 4.058920 1.091429 1.769135 1.783224 0.000000 11 C 2.741958 2.537824 2.835684 2.754172 3.473475 12 H 2.367898 3.485546 3.808962 3.774107 4.303904 13 H 3.740933 2.795476 3.232074 2.566278 3.758229 14 H 3.123834 2.769071 2.629249 3.046137 3.785696 15 H 2.018757 4.765957 5.321085 5.266089 5.135948 16 O 2.815659 4.844602 5.552093 5.169919 5.197166 17 H 3.388632 5.515093 6.277738 5.863179 5.719887 18 N 2.940746 2.485431 3.445319 2.763871 2.676926 19 O 3.266045 2.979457 3.911471 3.472366 2.633344 20 H 2.597966 2.849370 3.577734 3.614523 2.510038 21 H 3.915195 2.602938 3.653342 2.471988 2.802871 11 12 13 14 15 11 C 0.000000 12 H 1.090238 0.000000 13 H 1.093564 1.778845 0.000000 14 H 1.091699 1.770990 1.769875 0.000000 15 H 3.236357 2.421182 3.848169 4.016674 0.000000 16 O 3.373652 2.648410 3.717260 4.316566 0.994030 17 H 4.287197 3.597135 4.612590 5.237196 1.563093 18 N 2.475917 2.746346 2.672496 3.440654 2.930800 19 O 3.680559 3.912906 4.016068 4.517655 3.462895 20 H 3.550175 3.755355 4.133741 4.229650 3.302368 21 H 2.843683 3.275918 2.640298 3.803761 3.747864 16 17 18 19 20 16 O 0.000000 17 H 0.958570 0.000000 18 N 2.675172 3.193900 0.000000 19 O 3.309366 3.497883 1.393162 0.000000 20 H 3.440676 3.693545 1.822536 0.992155 0.000000 21 H 3.300043 3.786871 1.017632 1.957089 2.634659 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1160174 1.3500939 1.1575225 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.4750630392 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.4609157867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768229343 A.U. after 8 cycles Convg = 0.8046D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001963006 -0.000681409 -0.000387621 2 8 -0.002871137 0.002778587 -0.000413382 3 1 -0.000385509 0.000161251 0.000369978 4 8 0.005087712 -0.004373476 -0.003797923 5 1 0.000073784 -0.000345864 -0.000328095 6 1 0.000470455 -0.000112634 -0.000177371 7 6 -0.002223224 -0.000772544 0.001263458 8 1 -0.000228776 -0.000025622 0.000058088 9 1 -0.000103276 -0.000141678 0.000159106 10 1 -0.000237632 -0.000005664 0.000196468 11 6 -0.000209968 -0.000030194 -0.000774722 12 1 -0.000012113 0.000133222 -0.000124787 13 1 -0.000001798 -0.000014461 -0.000064732 14 1 0.000093176 -0.000053859 -0.000006985 15 1 0.000341541 0.000245422 0.000331424 16 8 0.004051037 0.003175282 0.004084946 17 1 0.000160197 0.000232336 0.000175825 18 7 -0.003360400 0.001946284 0.001296774 19 8 0.001823428 -0.001924113 -0.001796490 20 1 -0.000028715 -0.000430692 0.000091653 21 1 -0.000475775 0.000239828 -0.000155614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005087712 RMS 0.001593556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.89297 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917828 -0.444008 0.067327 2 8 0 -0.355412 -0.609335 -1.126551 3 1 0 0.550364 0.982569 0.833057 4 8 0 2.103251 -1.014596 -0.917193 5 1 0 2.262093 -1.919454 -0.645101 6 1 0 1.094168 -0.922205 -1.046474 7 6 0 -2.440100 -0.376081 -0.018265 8 1 0 -2.796030 -1.336588 -0.394352 9 1 0 -2.912599 -0.183710 0.949081 10 1 0 -2.735439 0.400012 -0.726557 11 6 0 -0.439662 -1.373122 1.184080 12 1 0 0.649294 -1.398799 1.230494 13 1 0 -0.832224 -1.072714 2.159520 14 1 0 -0.801275 -2.380040 0.966904 15 1 0 2.302282 0.066905 0.237786 16 8 0 2.175486 0.748705 0.949204 17 1 0 2.697371 1.509544 0.689165 18 7 0 -0.457606 1.017280 0.536689 19 8 0 -0.548650 1.861214 -0.567856 20 1 0 -0.413757 1.180768 -1.277656 21 1 0 -1.047443 1.405912 1.269228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.330034 0.000000 3 H 2.185647 2.682284 0.000000 4 O 3.228276 2.500617 3.076280 0.000000 5 H 3.577204 2.966401 3.679226 0.958140 0.000000 6 H 2.348904 1.485120 2.730664 1.021517 1.587342 7 C 1.526190 2.372474 3.393164 4.675234 4.988542 8 H 2.130139 2.649836 4.252455 4.937610 5.097766 9 H 2.196442 3.320935 3.655924 5.415911 5.686094 10 H 2.155536 2.615972 3.683514 5.044837 5.510162 11 C 1.529389 2.435053 2.579274 3.318176 3.308150 12 H 2.172660 2.681109 2.416331 2.621861 2.527856 13 H 2.186291 3.352660 2.809848 4.252828 4.261181 14 H 2.137999 2.777903 3.626567 3.721630 3.492123 15 H 3.264842 3.063013 2.064462 1.594752 2.174104 16 O 3.430577 3.543793 1.645966 2.568634 3.109402 17 H 4.156045 4.135935 2.215411 3.050352 3.705099 18 N 1.602332 2.328666 1.051210 3.577748 4.173464 19 O 2.419462 2.540294 1.985549 3.927454 4.711655 20 H 2.168632 1.797416 2.328931 3.359298 4.143872 21 H 2.209880 3.206226 1.709518 4.534994 5.067124 6 7 8 9 10 6 H 0.000000 7 C 3.721091 0.000000 8 H 3.966184 1.091192 0.000000 9 H 4.536716 1.093627 1.774127 0.000000 10 H 4.064049 1.091432 1.769127 1.783221 0.000000 11 C 2.744327 2.538007 2.836415 2.754150 3.473490 12 H 2.368467 3.485643 3.809757 3.773952 4.303741 13 H 3.743265 2.795230 3.232402 2.565823 3.757737 14 H 3.125968 2.769866 2.630752 3.046616 3.786488 15 H 2.021683 4.769905 5.325615 5.269130 5.139996 16 O 2.818496 4.848172 5.556038 5.172813 5.200668 17 H 3.390591 5.518121 6.281077 5.865699 5.722828 18 N 2.945507 2.485903 3.446122 2.763952 2.676814 19 O 3.267315 2.980793 3.912385 3.474343 2.634833 20 H 2.598034 2.848844 3.576665 3.614466 2.510677 21 H 3.920345 2.602429 3.653267 2.471477 2.800772 11 12 13 14 15 11 C 0.000000 12 H 1.090247 0.000000 13 H 1.093542 1.778853 0.000000 14 H 1.091702 1.771007 1.769856 0.000000 15 H 3.238427 2.422009 3.849276 4.018858 0.000000 16 O 3.375842 2.649558 3.718703 4.318618 0.993501 17 H 4.289019 3.598071 4.613897 5.238943 1.562384 18 N 2.476583 2.746640 2.672451 3.441653 2.934202 19 O 3.679957 3.911114 4.015834 4.517470 3.463584 20 H 3.547276 3.751674 4.131280 4.227005 3.303653 21 H 2.845994 3.278234 2.642447 3.805973 3.751996 16 17 18 19 20 16 O 0.000000 17 H 0.958572 0.000000 18 N 2.678708 3.196789 0.000000 19 O 3.310598 3.498632 1.393029 0.000000 20 H 3.442348 3.695348 1.822223 0.992481 0.000000 21 H 3.304786 3.790890 1.017623 1.957287 2.634173 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1142744 1.3481077 1.1560809 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.2834510768 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.2693118706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768387416 A.U. after 8 cycles Convg = 0.8386D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001915076 -0.000612092 -0.000355546 2 8 -0.002747908 0.002689906 -0.000344565 3 1 -0.000368653 0.000150454 0.000356769 4 8 0.004900926 -0.004183438 -0.003652283 5 1 0.000076413 -0.000325023 -0.000304836 6 1 0.000452783 -0.000110967 -0.000167628 7 6 -0.002170892 -0.000767062 0.001252659 8 1 -0.000222640 -0.000035658 0.000052904 9 1 -0.000104198 -0.000144406 0.000159991 10 1 -0.000239558 -0.000001588 0.000189416 11 6 -0.000194004 -0.000029858 -0.000794781 12 1 -0.000006271 0.000127428 -0.000132068 13 1 -0.000001630 -0.000018212 -0.000048212 14 1 0.000088713 -0.000053406 -0.000017257 15 1 0.000323443 0.000233521 0.000315603 16 8 0.003892455 0.003025600 0.003935209 17 1 0.000150671 0.000233292 0.000165700 18 7 -0.003255495 0.001865927 0.001214850 19 8 0.001816823 -0.001864498 -0.001758947 20 1 -0.000016051 -0.000414611 0.000083575 21 1 -0.000459853 0.000234690 -0.000150554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900926 RMS 0.001535356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.93922 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918994 -0.444366 0.067120 2 8 0 -0.356655 -0.608109 -1.126696 3 1 0 0.547696 0.983642 0.835626 4 8 0 2.105474 -1.016485 -0.918848 5 1 0 2.262665 -1.921792 -0.647247 6 1 0 1.097438 -0.923010 -1.047670 7 6 0 -2.441426 -0.376554 -0.017499 8 1 0 -2.797621 -1.336833 -0.393963 9 1 0 -2.913355 -0.184781 0.950243 10 1 0 -2.737189 0.399983 -0.725158 11 6 0 -0.439776 -1.373143 1.183590 12 1 0 0.649242 -1.397883 1.229510 13 1 0 -0.832202 -1.072888 2.159144 14 1 0 -0.800631 -2.380415 0.966744 15 1 0 2.304595 0.068608 0.240061 16 8 0 2.177248 0.750070 0.950987 17 1 0 2.698415 1.511214 0.690347 18 7 0 -0.459298 1.018247 0.537311 19 8 0 -0.547808 1.860363 -0.568663 20 1 0 -0.413831 1.177779 -1.277052 21 1 0 -1.050765 1.407619 1.268138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.329750 0.000000 3 H 2.186547 2.683697 0.000000 4 O 3.232161 2.504407 3.083077 0.000000 5 H 3.579952 2.969254 3.685319 0.958152 0.000000 6 H 2.353265 1.489897 2.735753 1.020525 1.586082 7 C 1.526289 2.372806 3.393053 4.679342 4.991273 8 H 2.130337 2.650708 4.252957 4.941505 5.100276 9 H 2.196535 3.321084 3.654754 5.419768 5.688617 10 H 2.155566 2.616185 3.683365 5.049286 5.513188 11 C 1.529307 2.435078 2.578879 3.320504 3.310010 12 H 2.172489 2.680910 2.416013 2.623265 2.529788 13 H 2.186123 3.352448 2.808048 4.255251 4.263175 14 H 2.138135 2.778611 3.626577 3.723064 3.492718 15 H 3.268727 3.067282 2.068496 1.600046 2.179625 16 O 3.434328 3.547122 1.650243 2.573354 3.114561 17 H 4.159128 4.138433 2.219240 3.054562 3.710062 18 N 1.603632 2.329053 1.050822 3.583098 4.178048 19 O 2.419458 2.537970 1.985145 3.929223 4.712709 20 H 2.166412 1.793117 2.329299 3.360060 4.143383 21 H 2.211256 3.206272 1.709357 4.541040 5.072720 6 7 8 9 10 6 H 0.000000 7 C 3.726047 0.000000 8 H 3.971154 1.091208 0.000000 9 H 4.541266 1.093626 1.774121 0.000000 10 H 4.069237 1.091452 1.769144 1.783242 0.000000 11 C 2.746665 2.538189 2.837150 2.754133 3.473528 12 H 2.368952 3.485738 3.810545 3.773818 4.303599 13 H 3.745615 2.795041 3.232784 2.565419 3.757329 14 H 3.128028 2.770632 2.632215 3.047078 3.787269 15 H 2.024546 4.773805 5.330090 5.272150 5.144030 16 O 2.821314 4.851741 5.559979 5.175730 5.204201 17 H 3.392533 5.521112 6.284386 5.868212 5.725756 18 N 2.950266 2.486386 3.446945 2.764089 2.676727 19 O 3.268555 2.982175 3.913341 3.476421 2.636397 20 H 2.598050 2.848432 3.575692 3.614559 2.511483 21 H 3.925503 2.601936 3.653231 2.471040 2.798675 11 12 13 14 15 11 C 0.000000 12 H 1.090266 0.000000 13 H 1.093552 1.778909 0.000000 14 H 1.091712 1.771029 1.769871 0.000000 15 H 3.240442 2.422767 3.850375 4.020971 0.000000 16 O 3.378010 2.650676 3.720162 4.320642 0.992987 17 H 4.290809 3.598979 4.615214 5.240657 1.561718 18 N 2.477257 2.746941 2.672497 3.442648 2.937562 19 O 3.679351 3.909287 4.015691 4.517256 3.464192 20 H 3.544380 3.747934 4.128920 4.224332 3.304804 21 H 2.848349 3.280604 2.644726 3.808229 3.756106 16 17 18 19 20 16 O 0.000000 17 H 0.958586 0.000000 18 N 2.682241 3.199623 0.000000 19 O 3.311800 3.499283 1.392902 0.000000 20 H 3.443948 3.697014 1.821931 0.992817 0.000000 21 H 3.309535 3.794855 1.017621 1.957494 2.633725 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1125605 1.3461331 1.1546456 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 468.0933028966 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 468.0791716896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768539677 A.U. after 8 cycles Convg = 0.7809D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001872981 -0.000547926 -0.000316561 2 8 -0.002630091 0.002601876 -0.000285890 3 1 -0.000360194 0.000143333 0.000342726 4 8 0.004723095 -0.003996600 -0.003507690 5 1 0.000080219 -0.000306455 -0.000282499 6 1 0.000428527 -0.000108099 -0.000159272 7 6 -0.002125742 -0.000764490 0.001231429 8 1 -0.000211181 -0.000033507 0.000052344 9 1 -0.000101402 -0.000146704 0.000156280 10 1 -0.000237350 -0.000005229 0.000190140 11 6 -0.000179512 -0.000030020 -0.000800838 12 1 -0.000008340 0.000121852 -0.000135406 13 1 0.000006533 -0.000025462 -0.000051601 14 1 0.000085770 -0.000048455 -0.000024854 15 1 0.000310230 0.000222296 0.000297097 16 8 0.003741332 0.002889421 0.003789585 17 1 0.000135439 0.000222785 0.000157012 18 7 -0.003149158 0.001790629 0.001136937 19 8 0.001811145 -0.001805571 -0.001720045 20 1 -0.000005893 -0.000400880 0.000081927 21 1 -0.000440445 0.000227205 -0.000150821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723095 RMS 0.001479238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 1.98546 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920178 -0.444697 0.066929 2 8 0 -0.357891 -0.606879 -1.126821 3 1 0 0.545009 0.984701 0.838192 4 8 0 2.107697 -1.018359 -0.920499 5 1 0 2.263290 -1.924078 -0.649313 6 1 0 1.100668 -0.923827 -1.048843 7 6 0 -2.442771 -0.377042 -0.016717 8 1 0 -2.799194 -1.337094 -0.393572 9 1 0 -2.914123 -0.185906 0.951428 10 1 0 -2.738992 0.399941 -0.723718 11 6 0 -0.439887 -1.373162 1.183075 12 1 0 0.649188 -1.396975 1.228465 13 1 0 -0.832134 -1.073102 2.158761 14 1 0 -0.799991 -2.380775 0.966526 15 1 0 2.306897 0.070303 0.242300 16 8 0 2.179009 0.751422 0.952770 17 1 0 2.699404 1.512892 0.691506 18 7 0 -0.460997 1.019209 0.537914 19 8 0 -0.546940 1.859509 -0.569481 20 1 0 -0.413840 1.174778 -1.276445 21 1 0 -1.054080 1.409338 1.267018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.329477 0.000000 3 H 2.187419 2.685076 0.000000 4 O 3.236067 2.508188 3.089860 0.000000 5 H 3.582742 2.972140 3.691363 0.958164 0.000000 6 H 2.357612 1.494634 2.740829 1.019566 1.584870 7 C 1.526388 2.373158 3.392940 4.683467 4.994047 8 H 2.130524 2.651571 4.253430 4.945384 5.102813 9 H 2.196617 3.321243 3.653592 5.423630 5.691152 10 H 2.155602 2.616452 3.683228 5.053780 5.516288 11 C 1.529218 2.435062 2.578465 3.322814 3.311846 12 H 2.172304 2.680639 2.415688 2.624623 2.531643 13 H 2.185956 3.352210 2.806239 4.257634 4.265101 14 H 2.138251 2.779255 3.626559 3.724472 3.493308 15 H 3.272612 3.071508 2.072549 1.605293 2.185047 16 O 3.438077 3.550428 1.654540 2.578050 3.119627 17 H 4.162166 4.140869 2.223043 3.058743 3.714937 18 N 1.604897 2.329407 1.050431 3.588431 4.182605 19 O 2.419441 2.535634 1.984738 3.930958 4.713735 20 H 2.164193 1.788804 2.329637 3.360758 4.142853 21 H 2.212598 3.206287 1.709179 4.547062 5.078281 6 7 8 9 10 6 H 0.000000 7 C 3.730981 0.000000 8 H 3.976065 1.091218 0.000000 9 H 4.545785 1.093622 1.774110 0.000000 10 H 4.074440 1.091467 1.769156 1.783256 0.000000 11 C 2.748940 2.538365 2.837859 2.754102 3.473563 12 H 2.369353 3.485821 3.811289 3.773674 4.303451 13 H 3.747897 2.794880 3.233175 2.565043 3.756947 14 H 3.130003 2.771360 2.633619 3.047495 3.788012 15 H 2.027395 4.777713 5.334534 5.275182 5.148092 16 O 2.824134 4.855325 5.563904 5.178665 5.207772 17 H 3.394462 5.524074 6.287638 5.870703 5.728671 18 N 2.954993 2.486877 3.447752 2.764258 2.676653 19 O 3.269765 2.983603 3.914315 3.478569 2.638034 20 H 2.598015 2.848090 3.574755 3.614732 2.512411 21 H 3.930625 2.601460 3.653200 2.470660 2.796577 11 12 13 14 15 11 C 0.000000 12 H 1.090280 0.000000 13 H 1.093552 1.778949 0.000000 14 H 1.091720 1.771043 1.769877 0.000000 15 H 3.242448 2.423515 3.851456 4.023064 0.000000 16 O 3.380164 2.651786 3.721597 4.322648 0.992494 17 H 4.292563 3.599866 4.616488 5.242332 1.561061 18 N 2.477926 2.747237 2.672574 3.443620 2.940926 19 O 3.678733 3.907432 4.015576 4.517009 3.464770 20 H 3.541456 3.744130 4.126569 4.221610 3.305883 21 H 2.850717 3.282987 2.647069 3.810488 3.760216 16 17 18 19 20 16 O 0.000000 17 H 0.958596 0.000000 18 N 2.685785 3.202413 0.000000 19 O 3.312990 3.499855 1.392773 0.000000 20 H 3.445503 3.698573 1.821627 0.993162 0.000000 21 H 3.314282 3.798760 1.017616 1.957697 2.633274 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1108770 1.3441669 1.1532131 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.9051123281 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.8909891091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768686284 A.U. after 8 cycles Convg = 0.7826D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001826866 -0.000489606 -0.000281756 2 8 -0.002520106 0.002516243 -0.000233477 3 1 -0.000347950 0.000136755 0.000330389 4 8 0.004545613 -0.003812519 -0.003364737 5 1 0.000082874 -0.000288600 -0.000261276 6 1 0.000408899 -0.000105462 -0.000151509 7 6 -0.002074977 -0.000759717 0.001211966 8 1 -0.000201658 -0.000034860 0.000050308 9 1 -0.000099557 -0.000148355 0.000153850 10 1 -0.000235372 -0.000006364 0.000188110 11 6 -0.000165620 -0.000031247 -0.000806891 12 1 -0.000007277 0.000116210 -0.000138736 13 1 0.000011221 -0.000030625 -0.000048867 14 1 0.000082146 -0.000045415 -0.000032144 15 1 0.000295179 0.000212751 0.000281030 16 8 0.003593957 0.002750658 0.003644829 17 1 0.000122950 0.000216041 0.000148198 18 7 -0.003047938 0.001719574 0.001064076 19 8 0.001804855 -0.001748223 -0.001683364 20 1 0.000003081 -0.000387922 0.000079095 21 1 -0.000423453 0.000220684 -0.000149093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545613 RMS 0.001424199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.03171 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921377 -0.445005 0.066753 2 8 0 -0.359121 -0.605645 -1.126926 3 1 0 0.542309 0.985752 0.840761 4 8 0 2.109918 -1.020214 -0.922143 5 1 0 2.263957 -1.926312 -0.651296 6 1 0 1.103872 -0.924655 -1.050004 7 6 0 -2.444133 -0.377546 -0.015917 8 1 0 -2.800753 -1.337375 -0.393182 9 1 0 -2.914904 -0.187086 0.952639 10 1 0 -2.740847 0.399889 -0.722240 11 6 0 -0.439993 -1.373183 1.182537 12 1 0 0.649139 -1.396077 1.227356 13 1 0 -0.832027 -1.073364 2.158382 14 1 0 -0.799356 -2.381125 0.966245 15 1 0 2.309168 0.071989 0.244500 16 8 0 2.180766 0.752757 0.954550 17 1 0 2.700337 1.514582 0.692641 18 7 0 -0.462704 1.020169 0.538500 19 8 0 -0.546041 1.858651 -0.570313 20 1 0 -0.413784 1.171761 -1.275836 21 1 0 -1.057393 1.411073 1.265871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.329213 0.000000 3 H 2.188271 2.686431 0.000000 4 O 3.239990 2.511963 3.096632 0.000000 5 H 3.585557 2.975051 3.697354 0.958176 0.000000 6 H 2.361957 1.499344 2.745905 1.018631 1.583693 7 C 1.526490 2.373529 3.392832 4.687606 4.996849 8 H 2.130708 2.652428 4.253892 4.949251 5.105366 9 H 2.196694 3.321416 3.652449 5.427499 5.693691 10 H 2.155650 2.616770 3.683113 5.058317 5.519448 11 C 1.529124 2.435010 2.578042 3.325103 3.313645 12 H 2.172109 2.680301 2.415362 2.625928 2.533401 13 H 2.185802 3.351962 2.804440 4.259989 4.266958 14 H 2.138349 2.779838 3.626523 3.725851 3.493878 15 H 3.276477 3.075673 2.076604 1.610486 2.190366 16 O 3.441817 3.553706 1.658848 2.582716 3.124592 17 H 4.165156 4.143243 2.226810 3.062892 3.719724 18 N 1.606132 2.329730 1.050046 3.593748 4.187129 19 O 2.419413 2.533281 1.984335 3.932654 4.714721 20 H 2.161973 1.784470 2.329956 3.361388 4.142271 21 H 2.213913 3.206277 1.708994 4.553067 5.083802 6 7 8 9 10 6 H 0.000000 7 C 3.735907 0.000000 8 H 3.980935 1.091228 0.000000 9 H 4.550291 1.093619 1.774099 0.000000 10 H 4.079670 1.091483 1.769168 1.783270 0.000000 11 C 2.751170 2.538536 2.838549 2.754064 3.473599 12 H 2.369681 3.485895 3.812000 3.773530 4.303303 13 H 3.750142 2.794750 3.233584 2.564700 3.756601 14 H 3.131907 2.772051 2.634966 3.047874 3.788721 15 H 2.030217 4.781608 5.338936 5.278211 5.152161 16 O 2.826950 4.858917 5.567815 5.181618 5.211373 17 H 3.396378 5.527003 6.290839 5.873176 5.731571 18 N 2.959703 2.487377 3.448553 2.764464 2.676593 19 O 3.270949 2.985077 3.915314 3.480795 2.639743 20 H 2.597930 2.847817 3.573858 3.614992 2.513459 21 H 3.935729 2.600997 3.653181 2.470339 2.794476 11 12 13 14 15 11 C 0.000000 12 H 1.090294 0.000000 13 H 1.093553 1.778990 0.000000 14 H 1.091728 1.771055 1.769886 0.000000 15 H 3.244430 2.424236 3.852517 4.025122 0.000000 16 O 3.382303 2.652883 3.723016 4.324636 0.992020 17 H 4.294282 3.600731 4.617733 5.243971 1.560422 18 N 2.478595 2.747537 2.672695 3.444575 2.944275 19 O 3.678108 3.905550 4.015505 4.516733 3.465300 20 H 3.538506 3.740263 4.124242 4.218838 3.306871 21 H 2.853106 3.285396 2.649490 3.812758 3.764317 16 17 18 19 20 16 O 0.000000 17 H 0.958607 0.000000 18 N 2.689338 3.205157 0.000000 19 O 3.314164 3.500343 1.392646 0.000000 20 H 3.447010 3.700024 1.821316 0.993516 0.000000 21 H 3.319032 3.802609 1.017610 1.957901 2.632827 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1092221 1.3422104 1.1517846 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.7186774388 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.7045621790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768827379 A.U. after 8 cycles Convg = 0.7698D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001778539 -0.000436210 -0.000248363 2 8 -0.002415725 0.002432424 -0.000187386 3 1 -0.000336805 0.000130820 0.000318179 4 8 0.004371956 -0.003629990 -0.003221999 5 1 0.000085048 -0.000271692 -0.000241437 6 1 0.000387846 -0.000102197 -0.000144034 7 6 -0.002020823 -0.000754022 0.001191436 8 1 -0.000192152 -0.000035857 0.000048263 9 1 -0.000097088 -0.000149515 0.000150887 10 1 -0.000232623 -0.000007366 0.000185909 11 6 -0.000152990 -0.000033633 -0.000809507 12 1 -0.000006785 0.000110284 -0.000140920 13 1 0.000015565 -0.000035209 -0.000046745 14 1 0.000078674 -0.000042686 -0.000038393 15 1 0.000279892 0.000203107 0.000264852 16 8 0.003450843 0.002613897 0.003501658 17 1 0.000110618 0.000208842 0.000139568 18 7 -0.002947652 0.001653871 0.000995835 19 8 0.001797892 -0.001694213 -0.001646959 20 1 0.000010834 -0.000375205 0.000076423 21 1 -0.000407984 0.000214549 -0.000147267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371956 RMS 0.001370248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.07795 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922589 -0.445289 0.066593 2 8 0 -0.360348 -0.604405 -1.127012 3 1 0 0.539592 0.986798 0.843335 4 8 0 2.112137 -1.022048 -0.923779 5 1 0 2.264666 -1.928496 -0.653202 6 1 0 1.107038 -0.925487 -1.051149 7 6 0 -2.445510 -0.378065 -0.015101 8 1 0 -2.802297 -1.337675 -0.392793 9 1 0 -2.915696 -0.188320 0.953874 10 1 0 -2.742750 0.399828 -0.720722 11 6 0 -0.440095 -1.373208 1.181977 12 1 0 0.649092 -1.395192 1.226189 13 1 0 -0.831884 -1.073671 2.158007 14 1 0 -0.798724 -2.381467 0.965906 15 1 0 2.311404 0.073665 0.246657 16 8 0 2.182519 0.754074 0.956328 17 1 0 2.701208 1.516282 0.693748 18 7 0 -0.464420 1.021129 0.539071 19 8 0 -0.545110 1.857786 -0.571159 20 1 0 -0.413667 1.168725 -1.275227 21 1 0 -1.060713 1.412827 1.264691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.328957 0.000000 3 H 2.189104 2.687766 0.000000 4 O 3.243925 2.515733 3.103393 0.000000 5 H 3.588398 2.977988 3.703301 0.958188 0.000000 6 H 2.366289 1.504019 2.750981 1.017728 1.582558 7 C 1.526591 2.373916 3.392728 4.691754 4.999677 8 H 2.130889 2.653277 4.254340 4.953103 5.107934 9 H 2.196765 3.321599 3.651320 5.431371 5.696232 10 H 2.155707 2.617135 3.683013 5.062894 5.522668 11 C 1.529024 2.434923 2.577614 3.327373 3.315412 12 H 2.171903 2.679901 2.415045 2.627185 2.535074 13 H 2.185659 3.351703 2.802649 4.262315 4.268752 14 H 2.138432 2.780365 3.626475 3.727203 3.494431 15 H 3.280313 3.079774 2.080662 1.615616 2.195582 16 O 3.445548 3.556957 1.663170 2.587347 3.129460 17 H 4.168092 4.145552 2.230540 3.067004 3.724424 18 N 1.607339 2.330027 1.049665 3.599049 4.191624 19 O 2.419374 2.530907 1.983934 3.934304 4.715666 20 H 2.159751 1.780112 2.330258 3.361947 4.141637 21 H 2.215201 3.206241 1.708807 4.559057 5.089293 6 7 8 9 10 6 H 0.000000 7 C 3.740811 0.000000 8 H 3.985754 1.091238 0.000000 9 H 4.554770 1.093614 1.774089 0.000000 10 H 4.084913 1.091499 1.769181 1.783284 0.000000 11 C 2.753348 2.538700 2.839218 2.754014 3.473635 12 H 2.369938 3.485960 3.812676 3.773382 4.303156 13 H 3.752341 2.794648 3.234008 2.564382 3.756287 14 H 3.133738 2.772706 2.636260 3.048214 3.789400 15 H 2.033003 4.785480 5.343287 5.281228 5.156228 16 O 2.829761 4.862517 5.571708 5.184584 5.215004 17 H 3.398275 5.529894 6.293982 5.875623 5.734446 18 N 2.964388 2.487884 3.449347 2.764703 2.676543 19 O 3.272093 2.986595 3.916335 3.483095 2.641521 20 H 2.597784 2.847607 3.572994 3.615331 2.514619 21 H 3.940809 2.600544 3.653167 2.470069 2.792362 11 12 13 14 15 11 C 0.000000 12 H 1.090306 0.000000 13 H 1.093552 1.779031 0.000000 14 H 1.091736 1.771061 1.769897 0.000000 15 H 3.246385 2.424934 3.853557 4.027144 0.000000 16 O 3.384428 2.653972 3.724421 4.326606 0.991565 17 H 4.295963 3.601576 4.618944 5.245573 1.559801 18 N 2.479268 2.747845 2.672859 3.445520 2.947609 19 O 3.677476 3.903645 4.015473 4.516431 3.465773 20 H 3.535530 3.736336 4.121934 4.216018 3.307763 21 H 2.855521 3.287839 2.651989 3.815046 3.768412 16 17 18 19 20 16 O 0.000000 17 H 0.958617 0.000000 18 N 2.692900 3.207850 0.000000 19 O 3.315321 3.500742 1.392521 0.000000 20 H 3.448471 3.701365 1.820999 0.993878 0.000000 21 H 3.323793 3.806406 1.017604 1.958106 2.632383 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1075969 1.3402642 1.1503615 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.5340967701 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.5199894308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00707 SCF Done: E(RwB97XD) = -477.768963064 A.U. after 8 cycles Convg = 0.7576D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001728858 -0.000387704 -0.000216927 2 8 -0.002314169 0.002349166 -0.000148282 3 1 -0.000324610 0.000125255 0.000307018 4 8 0.004198899 -0.003449991 -0.003081132 5 1 0.000086410 -0.000254806 -0.000222602 6 1 0.000367471 -0.000098461 -0.000136746 7 6 -0.001965060 -0.000747075 0.001169882 8 1 -0.000183157 -0.000036771 0.000046244 9 1 -0.000094928 -0.000150182 0.000148222 10 1 -0.000229350 -0.000008154 0.000183376 11 6 -0.000140541 -0.000037350 -0.000808776 12 1 -0.000006316 0.000104426 -0.000142370 13 1 0.000019275 -0.000039004 -0.000044733 14 1 0.000074968 -0.000039961 -0.000043814 15 1 0.000264342 0.000193621 0.000249112 16 8 0.003309779 0.002479821 0.003361168 17 1 0.000099203 0.000201974 0.000130985 18 7 -0.002848018 0.001592184 0.000932048 19 8 0.001789965 -0.001642631 -0.001611021 20 1 0.000017585 -0.000362732 0.000074011 21 1 -0.000392889 0.000208376 -0.000145663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198899 RMS 0.001317175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.12420 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923815 -0.445552 0.066448 2 8 0 -0.361570 -0.603159 -1.127083 3 1 0 0.536865 0.987841 0.845919 4 8 0 2.114352 -1.023861 -0.925405 5 1 0 2.265411 -1.930626 -0.655026 6 1 0 1.110166 -0.926321 -1.052278 7 6 0 -2.446904 -0.378600 -0.014267 8 1 0 -2.803828 -1.337994 -0.392406 9 1 0 -2.916501 -0.189608 0.955136 10 1 0 -2.744701 0.399758 -0.719165 11 6 0 -0.440193 -1.373236 1.181396 12 1 0 0.649049 -1.394321 1.224966 13 1 0 -0.831705 -1.074019 2.157634 14 1 0 -0.798099 -2.381800 0.965510 15 1 0 2.313598 0.075330 0.248770 16 8 0 2.184268 0.755374 0.958102 17 1 0 2.702020 1.517991 0.694827 18 7 0 -0.466144 1.022092 0.539626 19 8 0 -0.544146 1.856913 -0.572020 20 1 0 -0.413489 1.165670 -1.274616 21 1 0 -1.064041 1.414600 1.263479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.328712 0.000000 3 H 2.189926 2.689089 0.000000 4 O 3.247872 2.519495 3.110144 0.000000 5 H 3.591257 2.980945 3.709199 0.958200 0.000000 6 H 2.370604 1.508654 2.756055 1.016858 1.581464 7 C 1.526695 2.374322 3.392633 4.695912 5.002526 8 H 2.131068 2.654121 4.254784 4.956941 5.110515 9 H 2.196833 3.321797 3.650212 5.435246 5.698770 10 H 2.155774 2.617547 3.682934 5.067507 5.525941 11 C 1.528920 2.434805 2.577183 3.329621 3.317140 12 H 2.171688 2.679445 2.414738 2.628393 2.536655 13 H 2.185525 3.351433 2.800866 4.264610 4.270475 14 H 2.138498 2.780840 3.626418 3.728530 3.494966 15 H 3.284113 3.083803 2.084716 1.620681 2.200688 16 O 3.449268 3.560182 1.667502 2.591942 3.134225 17 H 4.170976 4.147796 2.234230 3.071077 3.729033 18 N 1.608521 2.330299 1.049293 3.604331 4.196085 19 O 2.419325 2.528514 1.983537 3.935906 4.716562 20 H 2.157526 1.775730 2.330550 3.362436 4.140947 21 H 2.216464 3.206182 1.708620 4.565029 5.094747 6 7 8 9 10 6 H 0.000000 7 C 3.745693 0.000000 8 H 3.990521 1.091247 0.000000 9 H 4.559222 1.093610 1.774079 0.000000 10 H 4.090165 1.091515 1.769194 1.783298 0.000000 11 C 2.755475 2.538858 2.839871 2.753956 3.473672 12 H 2.370125 3.486017 3.813322 3.773233 4.303011 13 H 3.754493 2.794572 3.234448 2.564091 3.756002 14 H 3.135501 2.773325 2.637501 3.048515 3.790047 15 H 2.035749 4.789323 5.347582 5.284229 5.160285 16 O 2.832564 4.866123 5.575586 5.187566 5.218661 17 H 3.400152 5.532747 6.297069 5.878046 5.737298 18 N 2.969045 2.488402 3.450138 2.764979 2.676504 19 O 3.273193 2.988159 3.917378 3.485472 2.643368 20 H 2.597573 2.847459 3.572163 3.615749 2.515889 21 H 3.945861 2.600098 3.653161 2.469851 2.790233 11 12 13 14 15 11 C 0.000000 12 H 1.090316 0.000000 13 H 1.093551 1.779072 0.000000 14 H 1.091744 1.771065 1.769909 0.000000 15 H 3.248307 2.425604 3.854568 4.029127 0.000000 16 O 3.386537 2.655052 3.725808 4.328560 0.991130 17 H 4.297609 3.602402 4.620123 5.247139 1.559202 18 N 2.479947 2.748163 2.673063 3.446455 2.950919 19 O 3.676837 3.901717 4.015478 4.516102 3.466184 20 H 3.532527 3.732352 4.119642 4.213150 3.308557 21 H 2.857963 3.290319 2.654566 3.817350 3.772496 16 17 18 19 20 16 O 0.000000 17 H 0.958627 0.000000 18 N 2.696469 3.210493 0.000000 19 O 3.316459 3.501052 1.392396 0.000000 20 H 3.449886 3.702598 1.820676 0.994248 0.000000 21 H 3.328565 3.810154 1.017598 1.958312 2.631940 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1060003 1.3383283 1.1489442 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.3512755840 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.3371761117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.769093409 A.U. after 8 cycles Convg = 0.7431D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001677290 -0.000343140 -0.000187196 2 8 -0.002214624 0.002265441 -0.000113805 3 1 -0.000314145 0.000120141 0.000296133 4 8 0.004026723 -0.003269667 -0.002940369 5 1 0.000087325 -0.000238989 -0.000204704 6 1 0.000346584 -0.000094525 -0.000129861 7 6 -0.001908777 -0.000739427 0.001147193 8 1 -0.000174016 -0.000037366 0.000044228 9 1 -0.000092035 -0.000150409 0.000145044 10 1 -0.000225164 -0.000008895 0.000180704 11 6 -0.000129136 -0.000041220 -0.000805513 12 1 -0.000005367 0.000098613 -0.000142854 13 1 0.000022548 -0.000042251 -0.000042542 14 1 0.000071120 -0.000037590 -0.000048409 15 1 0.000249173 0.000184029 0.000233529 16 8 0.003172651 0.002346631 0.003221098 17 1 0.000088072 0.000194586 0.000122505 18 7 -0.002750025 0.001533893 0.000871997 19 8 0.001781099 -0.001592361 -0.001574810 20 1 0.000023658 -0.000349588 0.000071629 21 1 -0.000378376 0.000202095 -0.000143999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026723 RMS 0.001264669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.17044 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925052 -0.445794 0.066318 2 8 0 -0.362788 -0.601908 -1.127138 3 1 0 0.534118 0.988883 0.848517 4 8 0 2.116563 -1.025648 -0.927021 5 1 0 2.266193 -1.932703 -0.656774 6 1 0 1.113250 -0.927154 -1.053392 7 6 0 -2.448313 -0.379152 -0.013416 8 1 0 -2.805343 -1.338332 -0.392021 9 1 0 -2.917314 -0.190950 0.956424 10 1 0 -2.746694 0.399679 -0.717569 11 6 0 -0.440285 -1.373268 1.180794 12 1 0 0.649010 -1.393466 1.223690 13 1 0 -0.831491 -1.074410 2.157264 14 1 0 -0.797482 -2.382126 0.965060 15 1 0 2.315749 0.076981 0.250835 16 8 0 2.186014 0.756653 0.959872 17 1 0 2.702770 1.519708 0.695875 18 7 0 -0.467879 1.023058 0.540167 19 8 0 -0.543147 1.856032 -0.572895 20 1 0 -0.413251 1.162599 -1.274005 21 1 0 -1.067385 1.416392 1.262230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.328477 0.000000 3 H 2.190733 2.690403 0.000000 4 O 3.251827 2.523249 3.116890 0.000000 5 H 3.594135 2.983923 3.715057 0.958213 0.000000 6 H 2.374896 1.513245 2.761132 1.016026 1.580415 7 C 1.526801 2.374745 3.392542 4.700077 5.005396 8 H 2.131242 2.654957 4.255216 4.960762 5.113106 9 H 2.196894 3.322006 3.649114 5.439118 5.701303 10 H 2.155849 2.618002 3.682868 5.072150 5.529263 11 C 1.528812 2.434657 2.576748 3.331846 3.318832 12 H 2.171466 2.678935 2.414444 2.629555 2.538149 13 H 2.185399 3.351155 2.799086 4.266874 4.272133 14 H 2.138549 2.781264 3.626354 3.729834 3.495487 15 H 3.287877 3.087760 2.088779 1.625672 2.205683 16 O 3.452977 3.563382 1.671853 2.596495 3.138886 17 H 4.173803 4.149973 2.237885 3.075104 3.733550 18 N 1.609679 2.330551 1.048926 3.609595 4.200517 19 O 2.419266 2.526101 1.983144 3.937454 4.717408 20 H 2.155304 1.771328 2.330833 3.362853 4.140204 21 H 2.217702 3.206100 1.708430 4.570985 5.100172 6 7 8 9 10 6 H 0.000000 7 C 3.750544 0.000000 8 H 3.995229 1.091256 0.000000 9 H 4.563639 1.093605 1.774070 0.000000 10 H 4.095416 1.091531 1.769210 1.783313 0.000000 11 C 2.757549 2.539011 2.840504 2.753886 3.473708 12 H 2.370246 3.486068 3.813937 3.773081 4.302867 13 H 3.756596 2.794521 3.234904 2.563821 3.755744 14 H 3.137194 2.773908 2.638689 3.048773 3.790661 15 H 2.038455 4.793138 5.351818 5.287210 5.164327 16 O 2.835359 4.869736 5.579447 5.190561 5.222342 17 H 3.402005 5.535559 6.300097 5.880441 5.740118 18 N 2.973672 2.488928 3.450924 2.765288 2.676471 19 O 3.274241 2.989769 3.918445 3.487925 2.645281 20 H 2.597295 2.847377 3.571367 3.616247 2.517266 21 H 3.950884 2.599656 3.653156 2.469677 2.788080 11 12 13 14 15 11 C 0.000000 12 H 1.090327 0.000000 13 H 1.093550 1.779112 0.000000 14 H 1.091752 1.771066 1.769923 0.000000 15 H 3.250196 2.426248 3.855553 4.031070 0.000000 16 O 3.388631 2.656123 3.727180 4.330497 0.990716 17 H 4.299216 3.603207 4.621267 5.248669 1.558623 18 N 2.480634 2.748496 2.673310 3.447383 2.954211 19 O 3.676192 3.899768 4.015520 4.515747 3.466532 20 H 3.529503 3.728317 4.117371 4.210240 3.309251 21 H 2.860436 3.292840 2.657221 3.819672 3.776578 16 17 18 19 20 16 O 0.000000 17 H 0.958637 0.000000 18 N 2.700051 3.213087 0.000000 19 O 3.317579 3.501267 1.392271 0.000000 20 H 3.451257 3.703720 1.820351 0.994624 0.000000 21 H 3.333359 3.813857 1.017592 1.958519 2.631500 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1044334 1.3364029 1.1475332 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 467.1702048104 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 467.1561131445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.769218459 A.U. after 8 cycles Convg = 0.7293D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001623677 -0.000303736 -0.000160819 2 8 -0.002115996 0.002180495 -0.000083124 3 1 -0.000302093 0.000114729 0.000285441 4 8 0.003849167 -0.003090094 -0.002800865 5 1 0.000087577 -0.000223066 -0.000187841 6 1 0.000327846 -0.000089587 -0.000121830 7 6 -0.001847026 -0.000730531 0.001123246 8 1 -0.000165743 -0.000038011 0.000042028 9 1 -0.000089402 -0.000150118 0.000141977 10 1 -0.000221358 -0.000009481 0.000177697 11 6 -0.000118086 -0.000045367 -0.000798853 12 1 -0.000004983 0.000092990 -0.000142864 13 1 0.000025437 -0.000044929 -0.000040714 14 1 0.000067615 -0.000034972 -0.000052305 15 1 0.000233939 0.000175378 0.000219291 16 8 0.003034999 0.002214428 0.003081645 17 1 0.000077710 0.000187077 0.000114060 18 7 -0.002651535 0.001477146 0.000814707 19 8 0.001770964 -0.001541765 -0.001537339 20 1 0.000028889 -0.000336423 0.000069089 21 1 -0.000364244 0.000195838 -0.000142627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849167 RMS 0.001211972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.21669 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926301 -0.446017 0.066202 2 8 0 -0.364001 -0.600653 -1.127179 3 1 0 0.531357 0.989922 0.851129 4 8 0 2.118767 -1.027408 -0.928626 5 1 0 2.267007 -1.934724 -0.658445 6 1 0 1.116290 -0.927976 -1.054480 7 6 0 -2.449734 -0.379720 -0.012547 8 1 0 -2.806849 -1.338688 -0.391637 9 1 0 -2.918136 -0.192347 0.957738 10 1 0 -2.748738 0.399592 -0.715930 11 6 0 -0.440374 -1.373305 1.180172 12 1 0 0.648974 -1.392624 1.222360 13 1 0 -0.831243 -1.074839 2.156895 14 1 0 -0.796869 -2.382444 0.964557 15 1 0 2.317856 0.078620 0.252858 16 8 0 2.187756 0.757911 0.961640 17 1 0 2.703461 1.521430 0.696891 18 7 0 -0.469623 1.024029 0.540694 19 8 0 -0.542110 1.855143 -0.573787 20 1 0 -0.412956 1.159513 -1.273396 21 1 0 -1.070745 1.418206 1.260943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.328251 0.000000 3 H 2.191529 2.691709 0.000000 4 O 3.255785 2.526990 3.123623 0.000000 5 H 3.597024 2.986915 3.720867 0.958225 0.000000 6 H 2.379158 1.517791 2.766194 1.015226 1.579409 7 C 1.526907 2.375184 3.392456 4.704243 5.008280 8 H 2.131416 2.655790 4.255645 4.964568 5.115707 9 H 2.196950 3.322228 3.648030 5.442985 5.703826 10 H 2.155936 2.618508 3.682823 5.076827 5.532634 11 C 1.528698 2.434480 2.576310 3.334048 3.320485 12 H 2.171234 2.678371 2.414160 2.630668 2.539554 13 H 2.185281 3.350867 2.797310 4.269104 4.273722 14 H 2.138584 2.781639 3.626280 3.731112 3.495988 15 H 3.291602 3.091645 2.092840 1.630595 2.210568 16 O 3.456676 3.566556 1.676215 2.601006 3.143444 17 H 4.176577 4.152083 2.241501 3.079083 3.737971 18 N 1.610818 2.330783 1.048568 3.614838 4.204913 19 O 2.419199 2.523667 1.982757 3.938944 4.718199 20 H 2.153084 1.766907 2.331114 3.363199 4.139404 21 H 2.218919 3.205995 1.708246 4.576923 5.105564 6 7 8 9 10 6 H 0.000000 7 C 3.755362 0.000000 8 H 3.999883 1.091265 0.000000 9 H 4.568016 1.093600 1.774062 0.000000 10 H 4.100670 1.091549 1.769226 1.783326 0.000000 11 C 2.759564 2.539157 2.841124 2.753805 3.473746 12 H 2.370292 3.486110 3.814526 3.772925 4.302726 13 H 3.758641 2.794491 3.235375 2.563570 3.755510 14 H 3.138816 2.774454 2.639831 3.048990 3.791246 15 H 2.041110 4.796919 5.356000 5.290169 5.168360 16 O 2.838132 4.873352 5.583293 5.193567 5.226050 17 H 3.403822 5.538329 6.303069 5.882807 5.742913 18 N 2.978259 2.489463 3.451709 2.765630 2.676451 19 O 3.275227 2.991426 3.919537 3.490456 2.647270 20 H 2.596946 2.847357 3.570606 3.616823 2.518755 21 H 3.955866 2.599217 3.653156 2.469548 2.785904 11 12 13 14 15 11 C 0.000000 12 H 1.090336 0.000000 13 H 1.093549 1.779152 0.000000 14 H 1.091760 1.771065 1.769939 0.000000 15 H 3.252050 2.426862 3.856507 4.032972 0.000000 16 O 3.390709 2.657184 3.728534 4.332416 0.990320 17 H 4.300785 3.603990 4.622375 5.250161 1.558062 18 N 2.481330 2.748843 2.673597 3.448305 2.957479 19 O 3.675541 3.897796 4.015597 4.515368 3.466811 20 H 3.526459 3.724231 4.115117 4.207289 3.309851 21 H 2.862940 3.295403 2.659956 3.822014 3.780653 16 17 18 19 20 16 O 0.000000 17 H 0.958647 0.000000 18 N 2.703641 3.215628 0.000000 19 O 3.318678 3.501388 1.392148 0.000000 20 H 3.452588 3.704736 1.820024 0.995004 0.000000 21 H 3.338173 3.817517 1.017586 1.958725 2.631061 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1028956 1.3344893 1.1461301 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.9910092439 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.9769253116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.769338233 A.U. after 8 cycles Convg = 0.7115D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001569031 -0.000267387 -0.000136573 2 8 -0.002017857 0.002093452 -0.000056578 3 1 -0.000290946 0.000110040 0.000274999 4 8 0.003670477 -0.002909645 -0.002660986 5 1 0.000087194 -0.000208013 -0.000171890 6 1 0.000307849 -0.000084759 -0.000114371 7 6 -0.001784070 -0.000720499 0.001097545 8 1 -0.000156952 -0.000038095 0.000040226 9 1 -0.000086101 -0.000149518 0.000138597 10 1 -0.000216063 -0.000010358 0.000174489 11 6 -0.000107378 -0.000049697 -0.000789720 12 1 -0.000004275 0.000087239 -0.000142077 13 1 0.000027919 -0.000047151 -0.000038933 14 1 0.000063984 -0.000033104 -0.000055350 15 1 0.000218751 0.000165467 0.000204642 16 8 0.002900882 0.002084656 0.002943721 17 1 0.000067739 0.000179349 0.000105804 18 7 -0.002554254 0.001421881 0.000759080 19 8 0.001759054 -0.001491500 -0.001497855 20 1 0.000033566 -0.000322136 0.000065915 21 1 -0.000350489 0.000189779 -0.000140686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670477 RMS 0.001159497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.26294 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927563 -0.446223 0.066099 2 8 0 -0.365211 -0.599394 -1.127207 3 1 0 0.528576 0.990963 0.853761 4 8 0 2.120960 -1.029139 -0.930219 5 1 0 2.267852 -1.936689 -0.660045 6 1 0 1.119281 -0.928789 -1.055546 7 6 0 -2.451168 -0.380306 -0.011659 8 1 0 -2.808339 -1.339063 -0.391255 9 1 0 -2.918963 -0.193799 0.959079 10 1 0 -2.750821 0.399494 -0.714251 11 6 0 -0.440458 -1.373348 1.179530 12 1 0 0.648942 -1.391799 1.220980 13 1 0 -0.830961 -1.075308 2.156527 14 1 0 -0.796264 -2.382758 0.964004 15 1 0 2.319912 0.080241 0.254835 16 8 0 2.189496 0.759148 0.963403 17 1 0 2.704091 1.523156 0.697871 18 7 0 -0.471379 1.025005 0.541207 19 8 0 -0.541034 1.854244 -0.574695 20 1 0 -0.412603 1.156420 -1.272793 21 1 0 -1.074127 1.420044 1.259615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.328036 0.000000 3 H 2.192317 2.693014 0.000000 4 O 3.259744 2.530717 3.130349 0.000000 5 H 3.599924 2.989920 3.726639 0.958238 0.000000 6 H 2.383385 1.522285 2.771251 1.014464 1.578449 7 C 1.527012 2.375640 3.392375 4.708406 5.011176 8 H 2.131585 2.656616 4.256065 4.968352 5.118312 9 H 2.196999 3.322461 3.646955 5.446840 5.706337 10 H 2.156028 2.619055 3.682791 5.081524 5.536043 11 C 1.528581 2.434276 2.575873 3.336223 3.322098 12 H 2.170998 2.677759 2.413896 2.631733 2.540872 13 H 2.185170 3.350571 2.795535 4.271296 4.275242 14 H 2.138607 2.781970 3.626203 3.732367 3.496473 15 H 3.295281 3.095452 2.096905 1.635438 2.215338 16 O 3.460366 3.569708 1.680600 2.605470 3.147898 17 H 4.179294 4.154123 2.245082 3.083006 3.742295 18 N 1.611938 2.330998 1.048217 3.620059 4.209279 19 O 2.419126 2.521215 1.982374 3.940369 4.718931 20 H 2.150879 1.762477 2.331400 3.363475 4.138554 21 H 2.220116 3.205871 1.708065 4.582843 5.110928 6 7 8 9 10 6 H 0.000000 7 C 3.760138 0.000000 8 H 4.004473 1.091274 0.000000 9 H 4.572345 1.093595 1.774055 0.000000 10 H 4.105911 1.091566 1.769241 1.783340 0.000000 11 C 2.761518 2.539294 2.841724 2.753710 3.473780 12 H 2.370268 3.486144 3.815085 3.772763 4.302585 13 H 3.760628 2.794482 3.235859 2.563336 3.755299 14 H 3.140370 2.774966 2.640922 3.049166 3.791801 15 H 2.043711 4.800659 5.360113 5.293096 5.172368 16 O 2.840888 4.876973 5.587123 5.196584 5.229782 17 H 3.405602 5.541055 6.305979 5.885142 5.745674 18 N 2.982806 2.490005 3.452490 2.766002 2.676434 19 O 3.276147 2.993132 3.920655 3.493063 2.649327 20 H 2.596529 2.847409 3.569888 3.617484 2.520352 21 H 3.960811 2.598777 3.653154 2.469460 2.783698 11 12 13 14 15 11 C 0.000000 12 H 1.090344 0.000000 13 H 1.093547 1.779192 0.000000 14 H 1.091768 1.771060 1.769955 0.000000 15 H 3.253863 2.427443 3.857424 4.034828 0.000000 16 O 3.392773 2.658238 3.729871 4.334321 0.989945 17 H 4.302315 3.604753 4.623449 5.251616 1.557523 18 N 2.482037 2.749210 2.673925 3.449226 2.960725 19 O 3.674884 3.895804 4.015708 4.514967 3.467019 20 H 3.523406 3.720108 4.112891 4.204312 3.310354 21 H 2.865482 3.298018 2.662774 3.824382 3.784727 16 17 18 19 20 16 O 0.000000 17 H 0.958657 0.000000 18 N 2.707247 3.218121 0.000000 19 O 3.319756 3.501411 1.392023 0.000000 20 H 3.453885 3.705643 1.819703 0.995386 0.000000 21 H 3.343017 3.821141 1.017580 1.958931 2.630627 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1013868 1.3325875 1.1447349 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.8136150409 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.7995387648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.769452737 A.U. after 8 cycles Convg = 0.6952D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 1.04D-01 6.10D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.47D-02 2.64D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 3.07D-04 3.62D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 2.51D-06 1.70D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.34D-08 1.39D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 7.36D-11 1.01D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001495229 -0.000235063 -0.000117486 2 8 -0.001908533 0.002008793 -0.000028686 3 1 -0.000275391 0.000103122 0.000264496 4 8 0.003459319 -0.002711635 -0.002506966 5 1 0.000082751 -0.000191640 -0.000154902 6 1 0.000291385 -0.000078582 -0.000106470 7 6 -0.001703325 -0.000705978 0.001073865 8 1 -0.000150005 -0.000042062 0.000035881 9 1 -0.000084788 -0.000148576 0.000136729 10 1 -0.000209834 -0.000007500 0.000167635 11 6 -0.000091916 -0.000062934 -0.000773415 12 1 0.000000027 0.000080304 -0.000141088 13 1 0.000026208 -0.000050745 -0.000028909 14 1 0.000061104 -0.000033318 -0.000060586 15 1 0.000196522 0.000156063 0.000190472 16 8 0.002731411 0.001939429 0.002784515 17 1 0.000057449 0.000174269 0.000095952 18 7 -0.002441059 0.001368306 0.000711976 19 8 0.001751571 -0.001441609 -0.001463641 20 1 0.000040762 -0.000304880 0.000057902 21 1 -0.000338428 0.000184238 -0.000137276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459319 RMS 0.001100303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.30918 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928828 -0.446413 0.066010 2 8 0 -0.366414 -0.598120 -1.127218 3 1 0 0.525777 0.992008 0.856430 4 8 0 2.123136 -1.030835 -0.931798 5 1 0 2.268688 -1.938594 -0.661553 6 1 0 1.122222 -0.929573 -1.056600 7 6 0 -2.452611 -0.380913 -0.010744 8 1 0 -2.809821 -1.339459 -0.390883 9 1 0 -2.919805 -0.195323 0.960457 10 1 0 -2.752940 0.399394 -0.712521 11 6 0 -0.440532 -1.373408 1.178871 12 1 0 0.648924 -1.391000 1.219551 13 1 0 -0.830658 -1.075862 2.156179 14 1 0 -0.795645 -2.383079 0.963368 15 1 0 2.321859 0.081844 0.256755 16 8 0 2.191216 0.760361 0.965160 17 1 0 2.704623 1.524894 0.698800 18 7 0 -0.473146 1.025998 0.541713 19 8 0 -0.539899 1.853329 -0.575631 20 1 0 -0.412154 1.153325 -1.272212 21 1 0 -1.077553 1.421924 1.258227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327825 0.000000 3 H 2.193101 2.694322 0.000000 4 O 3.263687 2.534421 3.137070 0.000000 5 H 3.602786 2.992905 3.732350 0.958251 0.000000 6 H 2.387573 1.526725 2.776311 1.013734 1.577520 7 C 1.527120 2.376112 3.392300 4.712558 5.014040 8 H 2.131764 2.657444 4.256494 4.972112 5.120887 9 H 2.197059 3.322715 3.645903 5.450684 5.708797 10 H 2.156127 2.619640 3.682769 5.086232 5.539453 11 C 1.528467 2.434052 2.575444 3.338363 3.323622 12 H 2.170761 2.677106 2.413659 2.632741 2.542056 13 H 2.185097 3.350292 2.793806 4.273468 4.276665 14 H 2.138613 2.782242 3.626128 3.733564 3.496866 15 H 3.298849 3.099120 2.100933 1.640184 2.219974 16 O 3.464022 3.572812 1.684983 2.609879 3.152230 17 H 4.181918 4.156055 2.248596 3.086864 3.746511 18 N 1.613051 2.331198 1.047879 3.625256 4.213587 19 O 2.419046 2.518719 1.982004 3.941702 4.719558 20 H 2.148710 1.758031 2.331706 3.363649 4.137607 21 H 2.221302 3.205720 1.707904 4.588752 5.116245 6 7 8 9 10 6 H 0.000000 7 C 3.764874 0.000000 8 H 4.009009 1.091291 0.000000 9 H 4.576639 1.093593 1.774053 0.000000 10 H 4.111135 1.091589 1.769264 1.783364 0.000000 11 C 2.763425 2.539428 2.842325 2.753613 3.473820 12 H 2.370188 3.486176 3.815635 3.772611 4.302452 13 H 3.762591 2.794502 3.236370 2.563129 3.755128 14 H 3.141841 2.775447 2.641978 3.049318 3.792330 15 H 2.046215 4.804297 5.364110 5.295947 5.176285 16 O 2.843614 4.880576 5.590927 5.199604 5.233506 17 H 3.407320 5.543700 6.308805 5.887427 5.748354 18 N 2.987318 2.490560 3.453284 2.766425 2.676415 19 O 3.276969 2.994896 3.921807 3.495782 2.651455 20 H 2.596010 2.847570 3.569246 3.618283 2.522091 21 H 3.965725 2.598325 3.653156 2.469421 2.781427 11 12 13 14 15 11 C 0.000000 12 H 1.090356 0.000000 13 H 1.093556 1.779255 0.000000 14 H 1.091780 1.771053 1.769984 0.000000 15 H 3.255589 2.427954 3.858298 4.036580 0.000000 16 O 3.394810 2.659273 3.731214 4.336191 0.989592 17 H 4.303791 3.605485 4.624510 5.253011 1.557018 18 N 2.482777 2.749616 2.674347 3.450161 2.963897 19 O 3.674232 3.893797 4.015904 4.514541 3.467087 20 H 3.520368 3.715961 4.110752 4.201314 3.310686 21 H 2.868095 3.300721 2.665747 3.826808 3.788769 16 17 18 19 20 16 O 0.000000 17 H 0.958669 0.000000 18 N 2.710848 3.220526 0.000000 19 O 3.320784 3.501281 1.391902 0.000000 20 H 3.455111 3.706380 1.819411 0.995766 0.000000 21 H 3.347895 3.824712 1.017574 1.959137 2.630214 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0999040 1.3307074 1.1433565 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.6383845409 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.6243157569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00706 SCF Done: E(RwB97XD) = -477.769561981 A.U. after 8 cycles Convg = 0.6566D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001457404 -0.000205430 -0.000089012 2 8 -0.001823319 0.001906718 -0.000014821 3 1 -0.000271562 0.000100763 0.000253209 4 8 0.003303908 -0.002552427 -0.002387374 5 1 0.000085162 -0.000178607 -0.000142812 6 1 0.000271842 -0.000075276 -0.000099098 7 6 -0.001654945 -0.000699099 0.001037816 8 1 -0.000138390 -0.000034488 0.000038133 9 1 -0.000077224 -0.000146512 0.000129804 10 1 -0.000203989 -0.000013767 0.000170032 11 6 -0.000087106 -0.000058488 -0.000762227 12 1 -0.000006574 0.000076869 -0.000137009 13 1 0.000034988 -0.000050480 -0.000043114 14 1 0.000057081 -0.000027272 -0.000058747 15 1 0.000193640 0.000150556 0.000180167 16 8 0.002631203 0.001832150 0.002672000 17 1 0.000048738 0.000160862 0.000088605 18 7 -0.002354623 0.001309185 0.000647566 19 8 0.001729927 -0.001376090 -0.001407189 20 1 0.000040681 -0.000296358 0.000061087 21 1 -0.000322036 0.000177191 -0.000137017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303908 RMS 0.001053884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.35543 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930117 -0.446586 0.065934 2 8 0 -0.367617 -0.596870 -1.127223 3 1 0 0.522949 0.993044 0.859082 4 8 0 2.125307 -1.032502 -0.933369 5 1 0 2.269609 -1.940446 -0.663024 6 1 0 1.125121 -0.930373 -1.057606 7 6 0 -2.454071 -0.381535 -0.009824 8 1 0 -2.811278 -1.339866 -0.390492 9 1 0 -2.920625 -0.196874 0.961847 10 1 0 -2.755110 0.399269 -0.710752 11 6 0 -0.440610 -1.373454 1.178186 12 1 0 0.648885 -1.390201 1.218085 13 1 0 -0.830297 -1.076365 2.155781 14 1 0 -0.795070 -2.383370 0.962745 15 1 0 2.323882 0.083440 0.258668 16 8 0 2.192960 0.761556 0.966923 17 1 0 2.705144 1.526617 0.699710 18 7 0 -0.474925 1.026981 0.542189 19 8 0 -0.538745 1.852424 -0.576561 20 1 0 -0.411716 1.150217 -1.271606 21 1 0 -1.080961 1.423800 1.256817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327635 0.000000 3 H 2.193859 2.695615 0.000000 4 O 3.267648 2.538115 3.143767 0.000000 5 H 3.605724 2.995937 3.738046 0.958264 0.000000 6 H 2.391734 1.531123 2.781337 1.013034 1.576641 7 C 1.527222 2.376602 3.392213 4.716715 5.016974 8 H 2.131910 2.658250 4.256873 4.975848 5.123513 9 H 2.197075 3.322959 3.644813 5.454498 5.711285 10 H 2.156226 2.620279 3.682746 5.090973 5.542955 11 C 1.528335 2.433788 2.574992 3.340486 3.325180 12 H 2.170509 2.676401 2.413420 2.633729 2.543244 13 H 2.184959 3.349941 2.791980 4.275555 4.278051 14 H 2.138607 2.782493 3.626030 3.734796 3.497366 15 H 3.302511 3.102850 2.105050 1.644905 2.224539 16 O 3.467708 3.575937 1.689424 2.614256 3.156488 17 H 4.184534 4.157973 2.252127 3.090672 3.750635 18 N 1.614131 2.331383 1.047533 3.630421 4.217894 19 O 2.418971 2.516258 1.981615 3.943005 4.720190 20 H 2.146517 1.753598 2.331980 3.363801 4.136674 21 H 2.222454 3.205560 1.707709 4.594616 5.121549 6 7 8 9 10 6 H 0.000000 7 C 3.769573 0.000000 8 H 4.013472 1.091285 0.000000 9 H 4.580859 1.093580 1.774038 0.000000 10 H 4.116363 1.091594 1.769268 1.783359 0.000000 11 C 2.765249 2.539547 2.842877 2.753474 3.473837 12 H 2.370024 3.486188 3.816122 3.772411 4.302301 13 H 3.764416 2.794509 3.236855 2.562899 3.754918 14 H 3.143271 2.775882 2.642963 3.049385 3.792813 15 H 2.048761 4.808027 5.368154 5.298857 5.180317 16 O 2.846335 4.884219 5.594725 5.202630 5.237294 17 H 3.409022 5.546349 6.311591 5.889687 5.751060 18 N 2.991777 2.491115 3.454042 2.766836 2.676402 19 O 3.277776 2.996704 3.922976 3.498524 2.653666 20 H 2.595480 2.847731 3.568581 3.619060 2.523881 21 H 3.970577 2.597892 3.653146 2.469403 2.779167 11 12 13 14 15 11 C 0.000000 12 H 1.090354 0.000000 13 H 1.093531 1.779254 0.000000 14 H 1.091782 1.771042 1.769983 0.000000 15 H 3.257372 2.428521 3.859149 4.038408 0.000000 16 O 3.396850 2.660321 3.732482 4.338076 0.989246 17 H 4.305244 3.606209 4.625473 5.254397 1.556483 18 N 2.483498 2.750009 2.674702 3.451066 2.967149 19 O 3.673562 3.891765 4.016030 4.514102 3.467210 20 H 3.517277 3.711760 4.108511 4.198277 3.311079 21 H 2.870691 3.303402 2.668669 3.829198 3.792865 16 17 18 19 20 16 O 0.000000 17 H 0.958673 0.000000 18 N 2.714491 3.222932 0.000000 19 O 3.321829 3.501119 1.391773 0.000000 20 H 3.456358 3.707099 1.819076 0.996152 0.000000 21 H 3.352785 3.828255 1.017564 1.959334 2.629764 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0984512 1.3288265 1.1419740 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.4646977763 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.4506365227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.769665956 A.U. after 8 cycles Convg = 0.7025D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001390931 -0.000181867 -0.000081967 2 8 -0.001733008 0.001814898 0.000005850 3 1 -0.000254575 0.000093613 0.000243315 4 8 0.003120906 -0.002377137 -0.002252537 5 1 0.000082505 -0.000163784 -0.000129992 6 1 0.000255950 -0.000069647 -0.000091545 7 6 -0.001579667 -0.000683733 0.001015001 8 1 -0.000134344 -0.000041883 0.000033188 9 1 -0.000076913 -0.000144545 0.000129493 10 1 -0.000199559 -0.000009020 0.000160292 11 6 -0.000078363 -0.000061851 -0.000749456 12 1 0.000000053 0.000070707 -0.000136902 13 1 0.000030284 -0.000049123 -0.000027308 14 1 0.000052570 -0.000028727 -0.000061302 15 1 0.000175638 0.000139007 0.000167784 16 8 0.002497232 0.001706852 0.002538389 17 1 0.000042710 0.000159497 0.000081391 18 7 -0.002255406 0.001256316 0.000601915 19 8 0.001711137 -0.001324434 -0.001364768 20 1 0.000045197 -0.000276686 0.000051673 21 1 -0.000311416 0.000171547 -0.000132514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120906 RMS 0.001001832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.40167 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931407 -0.446748 0.065864 2 8 0 -0.368818 -0.595609 -1.127213 3 1 0 0.520110 0.994076 0.861774 4 8 0 2.127458 -1.034130 -0.934926 5 1 0 2.270521 -1.942234 -0.664413 6 1 0 1.127978 -0.931140 -1.058596 7 6 0 -2.455539 -0.382179 -0.008876 8 1 0 -2.812738 -1.340303 -0.390116 9 1 0 -2.921466 -0.198500 0.963280 10 1 0 -2.757320 0.399145 -0.708941 11 6 0 -0.440679 -1.373518 1.177489 12 1 0 0.648869 -1.389432 1.216561 13 1 0 -0.829924 -1.076950 2.155427 14 1 0 -0.794487 -2.383674 0.962045 15 1 0 2.325787 0.085013 0.260532 16 8 0 2.194686 0.762726 0.968680 17 1 0 2.705570 1.528361 0.700576 18 7 0 -0.476715 1.027981 0.542659 19 8 0 -0.537530 1.851505 -0.577518 20 1 0 -0.411175 1.147139 -1.271049 21 1 0 -1.084423 1.425718 1.255349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327441 0.000000 3 H 2.194618 2.696917 0.000000 4 O 3.271583 2.541785 3.150448 0.000000 5 H 3.608618 2.998948 3.743674 0.958278 0.000000 6 H 2.395853 1.535475 2.786356 1.012355 1.575784 7 C 1.527329 2.377107 3.392138 4.720856 5.019875 8 H 2.132080 2.659065 4.257279 4.979568 5.126117 9 H 2.197116 3.323232 3.643760 5.458306 5.713731 10 H 2.156344 2.620960 3.682749 5.095725 5.546460 11 C 1.528210 2.433507 2.574548 3.342576 3.326656 12 H 2.170260 2.675653 2.413207 2.634647 2.544289 13 H 2.184885 3.349632 2.790212 4.277643 4.279365 14 H 2.138590 2.782691 3.625937 3.735978 3.497785 15 H 3.306051 3.106441 2.109113 1.649526 2.228970 16 O 3.471362 3.579021 1.693858 2.618574 3.160625 17 H 4.187065 4.159798 2.255589 3.094421 3.754662 18 N 1.615210 2.331557 1.047208 3.635557 4.222144 19 O 2.418893 2.513761 1.981249 3.944210 4.720715 20 H 2.144401 1.749187 2.332307 3.363863 4.135665 21 H 2.223605 3.205380 1.707555 4.600472 5.126815 6 7 8 9 10 6 H 0.000000 7 C 3.774237 0.000000 8 H 4.017900 1.091300 0.000000 9 H 4.585056 1.093578 1.774039 0.000000 10 H 4.121584 1.091619 1.769294 1.783381 0.000000 11 C 2.767031 2.539661 2.843440 2.753336 3.473871 12 H 2.369793 3.486202 3.816614 3.772236 4.302173 13 H 3.766243 2.794555 3.237389 2.562701 3.754773 14 H 3.144633 2.776286 2.643918 3.049431 3.793283 15 H 2.051198 4.811645 5.372086 5.301688 5.184258 16 O 2.849017 4.887843 5.598513 5.205669 5.241084 17 H 3.410664 5.548922 6.314314 5.891910 5.753698 18 N 2.996199 2.491683 3.454828 2.767306 2.676396 19 O 3.278484 2.998576 3.924197 3.501389 2.655953 20 H 2.594874 2.848038 3.568040 3.620018 2.525837 21 H 3.975405 2.597444 3.653149 2.469436 2.776846 11 12 13 14 15 11 C 0.000000 12 H 1.090364 0.000000 13 H 1.093539 1.779309 0.000000 14 H 1.091793 1.771036 1.770012 0.000000 15 H 3.259058 2.428999 3.859961 4.040129 0.000000 16 O 3.398865 2.661349 3.733770 4.339934 0.988917 17 H 4.306650 3.606908 4.626442 5.255738 1.555997 18 N 2.484251 2.750449 2.675166 3.451992 2.970320 19 O 3.672901 3.889722 4.016258 4.513648 3.467189 20 H 3.514246 3.707572 4.106417 4.195268 3.311316 21 H 2.873359 3.306188 2.671752 3.831653 3.796931 16 17 18 19 20 16 O 0.000000 17 H 0.958687 0.000000 18 N 2.718131 3.225253 0.000000 19 O 3.322826 3.500806 1.391649 0.000000 20 H 3.457553 3.707660 1.818799 0.996535 0.000000 21 H 3.357722 3.831757 1.017562 1.959538 2.629365 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970197 1.3269658 1.1406079 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.2925244977 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.2784706132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.769764704 A.U. after 8 cycles Convg = 0.6347D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001332038 -0.000159915 -0.000065366 2 8 -0.001642090 0.001714676 0.000019426 3 1 -0.000246827 0.000089423 0.000231743 4 8 0.002941685 -0.002205763 -0.002121407 5 1 0.000080099 -0.000149868 -0.000117891 6 1 0.000236518 -0.000064627 -0.000084975 7 6 -0.001513172 -0.000670069 0.000981136 8 1 -0.000125045 -0.000038113 0.000032941 9 1 -0.000071512 -0.000142117 0.000123584 10 1 -0.000191877 -0.000012136 0.000158551 11 6 -0.000069488 -0.000065232 -0.000725467 12 1 -0.000002622 0.000065499 -0.000132861 13 1 0.000034071 -0.000050653 -0.000031856 14 1 0.000049746 -0.000025240 -0.000061522 15 1 0.000164074 0.000131241 0.000156177 16 8 0.002365821 0.001592585 0.002409035 17 1 0.000032497 0.000147692 0.000074361 18 7 -0.002153240 0.001200899 0.000550807 19 8 0.001690721 -0.001259522 -0.001314130 20 1 0.000047611 -0.000262369 0.000050028 21 1 -0.000294931 0.000163609 -0.000132316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941685 RMS 0.000950161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.44792 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932709 -0.446899 0.065804 2 8 0 -0.370018 -0.594360 -1.127194 3 1 0 0.517243 0.995105 0.864476 4 8 0 2.129594 -1.035721 -0.936472 5 1 0 2.271459 -1.943962 -0.665744 6 1 0 1.130784 -0.931894 -1.059558 7 6 0 -2.457018 -0.382843 -0.007910 8 1 0 -2.814184 -1.340757 -0.389732 9 1 0 -2.922301 -0.200176 0.964738 10 1 0 -2.759570 0.399005 -0.707086 11 6 0 -0.440745 -1.373584 1.176774 12 1 0 0.648850 -1.388680 1.214998 13 1 0 -0.829515 -1.077555 2.155060 14 1 0 -0.793915 -2.383968 0.961310 15 1 0 2.327665 0.086573 0.262369 16 8 0 2.196412 0.763874 0.970441 17 1 0 2.705934 1.530103 0.701404 18 7 0 -0.478516 1.028984 0.543108 19 8 0 -0.536269 1.850586 -0.578486 20 1 0 -0.410588 1.144071 -1.270500 21 1 0 -1.087899 1.427654 1.253836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327257 0.000000 3 H 2.195362 2.698218 0.000000 4 O 3.275511 2.545434 3.157110 0.000000 5 H 3.611516 3.001959 3.749261 0.958290 0.000000 6 H 2.399930 1.539776 2.791355 1.011707 1.574963 7 C 1.527435 2.377627 3.392054 4.724986 5.022781 8 H 2.132239 2.659870 4.257663 4.983263 5.128723 9 H 2.197141 3.323508 3.642693 5.462086 5.716152 10 H 2.156463 2.621683 3.682750 5.100488 5.549995 11 C 1.528080 2.433199 2.574094 3.344638 3.328100 12 H 2.170006 2.674864 2.413010 2.635529 2.545268 13 H 2.184804 3.349299 2.788420 4.279679 4.280611 14 H 2.138558 2.782846 3.625830 3.737145 3.498203 15 H 3.309572 3.109991 2.113194 1.654085 2.233299 16 O 3.475016 3.582099 1.698324 2.622847 3.164666 17 H 4.189540 4.161561 2.259022 3.098106 3.758588 18 N 1.616274 2.331721 1.046882 3.640660 4.226357 19 O 2.418824 2.511271 1.980878 3.945345 4.721180 20 H 2.142313 1.744799 2.332635 3.363866 4.134616 21 H 2.224736 3.205182 1.707390 4.606292 5.132042 6 7 8 9 10 6 H 0.000000 7 C 3.778856 0.000000 8 H 4.022264 1.091308 0.000000 9 H 4.589192 1.093572 1.774036 0.000000 10 H 4.126788 1.091637 1.769312 1.783394 0.000000 11 C 2.768749 2.539764 2.843982 2.753174 3.473895 12 H 2.369498 3.486205 3.817074 3.772040 4.302040 13 H 3.767992 2.794608 3.237925 2.562501 3.754627 14 H 3.145933 2.776652 2.644823 3.049423 3.793716 15 H 2.053603 4.815246 5.375975 5.304496 5.188199 16 O 2.851681 4.891477 5.602286 5.208708 5.244900 17 H 3.412259 5.551447 6.316970 5.894085 5.756297 18 N 3.000571 2.492258 3.455605 2.767795 2.676390 19 O 3.279130 3.000507 3.925454 3.504328 2.658325 20 H 2.594215 2.848417 3.567547 3.621048 2.527899 21 H 3.980177 2.596996 3.653146 2.469501 2.774494 11 12 13 14 15 11 C 0.000000 12 H 1.090369 0.000000 13 H 1.093536 1.779348 0.000000 14 H 1.091800 1.771024 1.770035 0.000000 15 H 3.260719 2.429464 3.860733 4.041825 0.000000 16 O 3.400868 2.662377 3.735026 4.341780 0.988600 17 H 4.308012 3.607585 4.627353 5.257038 1.555512 18 N 2.485014 2.750907 2.675649 3.452913 2.973483 19 O 3.672239 3.887665 4.016501 4.513180 3.467116 20 H 3.511217 3.703369 4.104338 4.192251 3.311498 21 H 2.876053 3.309009 2.674891 3.834117 3.800997 16 17 18 19 20 16 O 0.000000 17 H 0.958697 0.000000 18 N 2.721789 3.227522 0.000000 19 O 3.323802 3.500387 1.391524 0.000000 20 H 3.458730 3.708117 1.818525 0.996917 0.000000 21 H 3.362679 3.835211 1.017555 1.959737 2.628962 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0956105 1.3251168 1.1392493 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 466.1220818804 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 466.1080352796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.769858256 A.U. after 8 cycles Convg = 0.6388D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269440 -0.000141593 -0.000054564 2 8 -0.001556498 0.001613808 0.000031482 3 1 -0.000235586 0.000085066 0.000220939 4 8 0.002759524 -0.002037010 -0.001993191 5 1 0.000077444 -0.000137025 -0.000106413 6 1 0.000221816 -0.000060064 -0.000078412 7 6 -0.001441450 -0.000654854 0.000948332 8 1 -0.000117503 -0.000037619 0.000031385 9 1 -0.000067631 -0.000139141 0.000119429 10 1 -0.000184917 -0.000012669 0.000153886 11 6 -0.000061110 -0.000067443 -0.000702498 12 1 -0.000001952 0.000060299 -0.000129398 13 1 0.000034754 -0.000050589 -0.000030214 14 1 0.000046174 -0.000023587 -0.000061523 15 1 0.000152158 0.000124141 0.000146775 16 8 0.002234251 0.001477668 0.002281394 17 1 0.000024883 0.000139717 0.000067020 18 7 -0.002051361 0.001145517 0.000501435 19 8 0.001667514 -0.001194184 -0.001261896 20 1 0.000050179 -0.000247263 0.000045454 21 1 -0.000281249 0.000156827 -0.000129420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759524 RMS 0.000898675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.49416 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934019 -0.447040 0.065751 2 8 0 -0.371221 -0.593119 -1.127165 3 1 0 0.514353 0.996137 0.867199 4 8 0 2.131710 -1.037271 -0.938006 5 1 0 2.272416 -1.945627 -0.667013 6 1 0 1.133550 -0.932632 -1.060497 7 6 0 -2.458506 -0.383528 -0.006923 8 1 0 -2.815619 -1.341231 -0.389347 9 1 0 -2.923133 -0.201908 0.966227 10 1 0 -2.761858 0.398852 -0.705186 11 6 0 -0.440805 -1.373657 1.176043 12 1 0 0.648835 -1.387951 1.213391 13 1 0 -0.829074 -1.078189 2.154695 14 1 0 -0.793357 -2.384256 0.960537 15 1 0 2.329506 0.088118 0.264184 16 8 0 2.198133 0.765000 0.972203 17 1 0 2.706227 1.531847 0.702190 18 7 0 -0.480328 1.029996 0.543539 19 8 0 -0.534955 1.849667 -0.579468 20 1 0 -0.409937 1.141019 -1.269970 21 1 0 -1.091401 1.429614 1.252272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327075 0.000000 3 H 2.196101 2.699530 0.000000 4 O 3.279420 2.549061 3.163757 0.000000 5 H 3.614406 3.004968 3.754806 0.958303 0.000000 6 H 2.403971 1.544037 2.796349 1.011077 1.574167 7 C 1.527539 2.378157 3.391969 4.729099 5.025683 8 H 2.132395 2.660663 4.258040 4.986931 5.131324 9 H 2.197162 3.323792 3.641624 5.465837 5.718545 10 H 2.156588 2.622446 3.682757 5.105259 5.553553 11 C 1.527948 2.432868 2.573642 3.346669 3.329501 12 H 2.169751 2.674037 2.412843 2.636362 2.546161 13 H 2.184731 3.348959 2.786623 4.281672 4.281790 14 H 2.138512 2.782961 3.625724 3.738295 3.498610 15 H 3.313060 3.113496 2.117287 1.658580 2.237522 16 O 3.478660 3.585165 1.702812 2.627069 3.168603 17 H 4.191949 4.163256 2.262416 3.101723 3.762411 18 N 1.617329 2.331878 1.046562 3.645725 4.230528 19 O 2.418765 2.508782 1.980506 3.946399 4.721573 20 H 2.140268 1.740439 2.332980 3.363796 4.133517 21 H 2.225855 3.204969 1.707228 4.612080 5.137234 6 7 8 9 10 6 H 0.000000 7 C 3.783437 0.000000 8 H 4.026578 1.091317 0.000000 9 H 4.593283 1.093565 1.774034 0.000000 10 H 4.131986 1.091656 1.769331 1.783407 0.000000 11 C 2.770416 2.539858 2.844509 2.752992 3.473916 12 H 2.369141 3.486202 3.817511 3.771836 4.301910 13 H 3.769687 2.794672 3.238472 2.562305 3.754493 14 H 3.147183 2.776979 2.645681 3.049364 3.794116 15 H 2.055972 4.818818 5.379819 5.307277 5.192131 16 O 2.854323 4.895109 5.606045 5.211748 5.248735 17 H 3.413801 5.553915 6.319558 5.896212 5.758849 18 N 3.004903 2.492839 3.456382 2.768311 2.676385 19 O 3.279709 3.002502 3.926755 3.507354 2.660784 20 H 2.593504 2.848889 3.567123 3.622180 2.530084 21 H 3.984911 2.596542 3.653138 2.469600 2.772100 11 12 13 14 15 11 C 0.000000 12 H 1.090374 0.000000 13 H 1.093533 1.779388 0.000000 14 H 1.091809 1.771010 1.770057 0.000000 15 H 3.262345 2.429903 3.861467 4.043490 0.000000 16 O 3.402852 2.663399 3.736257 4.343612 0.988290 17 H 4.309327 3.608242 4.628219 5.258297 1.555031 18 N 2.485793 2.751396 2.676170 3.453837 2.976632 19 O 3.671580 3.885599 4.016777 4.512704 3.466978 20 H 3.508209 3.699159 4.102303 4.189241 3.311613 21 H 2.878786 3.311889 2.678107 3.836606 3.805067 16 17 18 19 20 16 O 0.000000 17 H 0.958707 0.000000 18 N 2.725460 3.229730 0.000000 19 O 3.324749 3.499845 1.391399 0.000000 20 H 3.459879 3.708456 1.818268 0.997299 0.000000 21 H 3.367668 3.838622 1.017549 1.959936 2.628571 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0942217 1.3232827 1.1379011 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.9532918057 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.9392523888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.769946682 A.U. after 8 cycles Convg = 0.6297D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206761 -0.000125883 -0.000045491 2 8 -0.001474044 0.001510248 0.000040332 3 1 -0.000224763 0.000080257 0.000210279 4 8 0.002580085 -0.001871847 -0.001867450 5 1 0.000074327 -0.000124573 -0.000095985 6 1 0.000206637 -0.000055777 -0.000072082 7 6 -0.001369494 -0.000638694 0.000914574 8 1 -0.000110440 -0.000037195 0.000029837 9 1 -0.000063537 -0.000135599 0.000114973 10 1 -0.000177481 -0.000012966 0.000148799 11 6 -0.000052509 -0.000069552 -0.000677485 12 1 -0.000002029 0.000055477 -0.000125503 13 1 0.000035428 -0.000049657 -0.000028741 14 1 0.000042760 -0.000022060 -0.000060909 15 1 0.000140371 0.000116361 0.000137412 16 8 0.002103732 0.001368431 0.002157250 17 1 0.000017512 0.000131722 0.000060486 18 7 -0.001946360 0.001090055 0.000453401 19 8 0.001641725 -0.001125846 -0.001208285 20 1 0.000051851 -0.000232279 0.000041270 21 1 -0.000267010 0.000149376 -0.000126684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580085 RMS 0.000847761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.54041 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935338 -0.447175 0.065703 2 8 0 -0.372428 -0.591891 -1.127128 3 1 0 0.511439 0.997167 0.869943 4 8 0 2.133804 -1.038778 -0.939528 5 1 0 2.273389 -1.947228 -0.668227 6 1 0 1.136273 -0.933357 -1.061413 7 6 0 -2.460002 -0.384236 -0.005916 8 1 0 -2.817047 -1.341727 -0.388957 9 1 0 -2.923962 -0.203694 0.967746 10 1 0 -2.764185 0.398685 -0.703241 11 6 0 -0.440861 -1.373735 1.175296 12 1 0 0.648824 -1.387241 1.211742 13 1 0 -0.828600 -1.078845 2.154329 14 1 0 -0.792809 -2.384541 0.959730 15 1 0 2.331306 0.089649 0.265981 16 8 0 2.199849 0.766104 0.973969 17 1 0 2.706445 1.533595 0.702939 18 7 0 -0.482147 1.031015 0.543951 19 8 0 -0.533584 1.848751 -0.580463 20 1 0 -0.409231 1.137987 -1.269461 21 1 0 -1.094927 1.431593 1.250655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.326897 0.000000 3 H 2.196836 2.700855 0.000000 4 O 3.283309 2.552666 3.170383 0.000000 5 H 3.617284 3.007970 3.760306 0.958316 0.000000 6 H 2.407973 1.548256 2.801334 1.010464 1.573392 7 C 1.527643 2.378698 3.391882 4.733193 5.028578 8 H 2.132550 2.661449 4.258412 4.990575 5.133923 9 H 2.197178 3.324082 3.640551 5.469557 5.720907 10 H 2.156718 2.623246 3.682770 5.110032 5.557129 11 C 1.527815 2.432514 2.573187 3.348668 3.330859 12 H 2.169492 2.673172 2.412696 2.637149 2.546974 13 H 2.184664 3.348608 2.784811 4.283619 4.282901 14 H 2.138455 2.783037 3.625613 3.739428 3.499008 15 H 3.316512 3.116958 2.121385 1.663011 2.241644 16 O 3.482296 3.588227 1.707320 2.631241 3.172442 17 H 4.194294 4.164889 2.265767 3.105273 3.766134 18 N 1.618377 2.332030 1.046246 3.650747 4.234653 19 O 2.418721 2.506302 1.980139 3.947368 4.721892 20 H 2.138268 1.736113 2.333348 3.363657 4.132370 21 H 2.226959 3.204738 1.707067 4.617829 5.142382 6 7 8 9 10 6 H 0.000000 7 C 3.787981 0.000000 8 H 4.030844 1.091325 0.000000 9 H 4.597325 1.093559 1.774033 0.000000 10 H 4.137172 1.091675 1.769351 1.783420 0.000000 11 C 2.772030 2.539942 2.845027 2.752792 3.473933 12 H 2.368723 3.486189 3.817928 3.771620 4.301781 13 H 3.771324 2.794747 3.239033 2.562110 3.754369 14 H 3.148382 2.777270 2.646500 3.049257 3.794489 15 H 2.058304 4.822357 5.383616 5.310025 5.196048 16 O 2.856946 4.898742 5.609792 5.214785 5.252586 17 H 3.415293 5.556324 6.322079 5.898287 5.761350 18 N 3.009191 2.493431 3.457163 2.768857 2.676382 19 O 3.280222 3.004568 3.928108 3.510469 2.663334 20 H 2.592745 2.849451 3.566770 3.623407 2.532386 21 H 3.989599 2.596081 3.653126 2.469731 2.769662 11 12 13 14 15 11 C 0.000000 12 H 1.090378 0.000000 13 H 1.093529 1.779427 0.000000 14 H 1.091817 1.770995 1.770081 0.000000 15 H 3.263933 2.430311 3.862155 4.045120 0.000000 16 O 3.404819 2.664415 3.737458 4.345431 0.987988 17 H 4.310595 3.608874 4.629030 5.259517 1.554556 18 N 2.486589 2.751909 2.676724 3.454765 2.979758 19 O 3.670928 3.883521 4.017081 4.512223 3.466771 20 H 3.505223 3.694945 4.100311 4.186243 3.311666 21 H 2.881554 3.314817 2.681391 3.839114 3.809130 16 17 18 19 20 16 O 0.000000 17 H 0.958718 0.000000 18 N 2.729139 3.231871 0.000000 19 O 3.325664 3.499176 1.391275 0.000000 20 H 3.461007 3.708680 1.818027 0.997681 0.000000 21 H 3.372682 3.841983 1.017543 1.960133 2.628187 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0928504 1.3214638 1.1365633 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.7860562991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.7720239542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00705 SCF Done: E(RwB97XD) = -477.770030070 A.U. after 8 cycles Convg = 0.6230D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143262 -0.000113333 -0.000038821 2 8 -0.001399351 0.001406597 0.000046659 3 1 -0.000213613 0.000075305 0.000199091 4 8 0.002405556 -0.001713093 -0.001745964 5 1 0.000071391 -0.000112897 -0.000086616 6 1 0.000193158 -0.000051811 -0.000066661 7 6 -0.001297559 -0.000619957 0.000879398 8 1 -0.000103273 -0.000036593 0.000028383 9 1 -0.000059143 -0.000131589 0.000110255 10 1 -0.000169605 -0.000013445 0.000143609 11 6 -0.000044784 -0.000070480 -0.000650596 12 1 -0.000001411 0.000050668 -0.000120910 13 1 0.000035660 -0.000048354 -0.000026919 14 1 0.000039401 -0.000020369 -0.000059691 15 1 0.000129851 0.000109680 0.000129316 16 8 0.001974267 0.001264619 0.002037543 17 1 0.000010702 0.000123775 0.000054325 18 7 -0.001841334 0.001034428 0.000406155 19 8 0.001613037 -0.001057466 -0.001152630 20 1 0.000053082 -0.000217858 0.000037512 21 1 -0.000252769 0.000142173 -0.000123436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405556 RMS 0.000798039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.58665 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936664 -0.447304 0.065660 2 8 0 -0.373648 -0.590679 -1.127086 3 1 0 0.508505 0.998190 0.872701 4 8 0 2.135878 -1.040240 -0.941038 5 1 0 2.274382 -1.948767 -0.669392 6 1 0 1.138961 -0.934070 -1.062315 7 6 0 -2.461506 -0.384965 -0.004888 8 1 0 -2.818466 -1.342243 -0.388564 9 1 0 -2.924783 -0.205530 0.969295 10 1 0 -2.766542 0.398505 -0.701253 11 6 0 -0.440910 -1.373819 1.174537 12 1 0 0.648818 -1.386553 1.210057 13 1 0 -0.828095 -1.079521 2.153963 14 1 0 -0.792274 -2.384821 0.958895 15 1 0 2.333076 0.091168 0.267766 16 8 0 2.201556 0.767188 0.975741 17 1 0 2.706588 1.535348 0.703651 18 7 0 -0.483972 1.032040 0.544341 19 8 0 -0.532155 1.847839 -0.581471 20 1 0 -0.408468 1.134971 -1.268970 21 1 0 -1.098470 1.433593 1.248988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.326719 0.000000 3 H 2.197562 2.702192 0.000000 4 O 3.287175 2.556255 3.176977 0.000000 5 H 3.620153 3.010971 3.765757 0.958329 0.000000 6 H 2.411946 1.552449 2.806312 1.009863 1.572634 7 C 1.527746 2.379242 3.391790 4.737267 5.031468 8 H 2.132701 2.662216 4.258773 4.994192 5.136519 9 H 2.197187 3.324370 3.639469 5.473244 5.723240 10 H 2.156851 2.624074 3.682782 5.114803 5.560721 11 C 1.527682 2.432139 2.572726 3.350637 3.332184 12 H 2.169236 2.672282 2.412571 2.637895 2.547719 13 H 2.184605 3.348249 2.782987 4.285523 4.283957 14 H 2.138385 2.783075 3.625495 3.740550 3.499405 15 H 3.319939 3.120397 2.125487 1.667386 2.245672 16 O 3.485923 3.591289 1.711841 2.635365 3.176189 17 H 4.196572 4.166466 2.269071 3.108756 3.769762 18 N 1.619420 2.332178 1.045934 3.655722 4.238735 19 O 2.418695 2.503835 1.979771 3.948251 4.722139 20 H 2.136311 1.731824 2.333731 3.363447 4.131176 21 H 2.228053 3.204492 1.706908 4.623534 5.147491 6 7 8 9 10 6 H 0.000000 7 C 3.792496 0.000000 8 H 4.035068 1.091333 0.000000 9 H 4.601328 1.093552 1.774034 0.000000 10 H 4.142352 1.091694 1.769371 1.783432 0.000000 11 C 2.773604 2.540017 2.845532 2.752571 3.473944 12 H 2.368260 3.486171 3.818325 3.771393 4.301654 13 H 3.772918 2.794831 3.239605 2.561913 3.754251 14 H 3.149545 2.777524 2.647275 3.049100 3.794830 15 H 2.060615 4.825873 5.387375 5.312744 5.199957 16 O 2.859555 4.902370 5.613523 5.217813 5.256447 17 H 3.416740 5.558670 6.324529 5.900301 5.763794 18 N 3.013443 2.494031 3.457945 2.769426 2.676377 19 O 3.280679 3.006701 3.929510 3.513669 2.665971 20 H 2.591944 2.850101 3.566482 3.624723 2.534798 21 H 3.994251 2.595617 3.653112 2.469894 2.767185 11 12 13 14 15 11 C 0.000000 12 H 1.090381 0.000000 13 H 1.093526 1.779466 0.000000 14 H 1.091825 1.770979 1.770107 0.000000 15 H 3.265489 2.430699 3.862804 4.046726 0.000000 16 O 3.406766 2.665427 3.738626 4.347236 0.987689 17 H 4.311813 3.609484 4.629787 5.260694 1.554079 18 N 2.487400 2.752451 2.677311 3.455697 2.982867 19 O 3.670282 3.881438 4.017414 4.511740 3.466503 20 H 3.502258 3.690734 4.098358 4.183256 3.311668 21 H 2.884353 3.317794 2.684739 3.841640 3.813188 16 17 18 19 20 16 O 0.000000 17 H 0.958728 0.000000 18 N 2.732822 3.233941 0.000000 19 O 3.326543 3.498377 1.391151 0.000000 20 H 3.462111 3.708788 1.817799 0.998065 0.000000 21 H 3.377710 3.845284 1.017536 1.960330 2.627811 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0914947 1.3196602 1.1352367 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.6203904037 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.6063650281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.770108519 A.U. after 8 cycles Convg = 0.6196D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001079921 -0.000103305 -0.000034175 2 8 -0.001328307 0.001302689 0.000048900 3 1 -0.000201682 0.000070221 0.000188119 4 8 0.002235414 -0.001560765 -0.001629046 5 1 0.000068440 -0.000101405 -0.000078296 6 1 0.000179816 -0.000047823 -0.000061298 7 6 -0.001224472 -0.000600471 0.000843503 8 1 -0.000096452 -0.000035575 0.000027211 9 1 -0.000055186 -0.000127021 0.000105688 10 1 -0.000161703 -0.000013736 0.000137891 11 6 -0.000038148 -0.000070756 -0.000620940 12 1 -0.000001085 0.000046436 -0.000116106 13 1 0.000035558 -0.000046711 -0.000025320 14 1 0.000036183 -0.000018999 -0.000057787 15 1 0.000119462 0.000102456 0.000121187 16 8 0.001846114 0.001167562 0.001922465 17 1 0.000004299 0.000115982 0.000048815 18 7 -0.001735027 0.000978872 0.000361571 19 8 0.001581970 -0.000988849 -0.001096787 20 1 0.000053555 -0.000203691 0.000034308 21 1 -0.000238828 0.000134891 -0.000119904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235414 RMS 0.000749441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.63290 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937996 -0.447430 0.065618 2 8 0 -0.374881 -0.589487 -1.127039 3 1 0 0.505555 0.999205 0.875473 4 8 0 2.137926 -1.041655 -0.942537 5 1 0 2.275394 -1.950239 -0.670514 6 1 0 1.141611 -0.934770 -1.063200 7 6 0 -2.463014 -0.385715 -0.003840 8 1 0 -2.819875 -1.342779 -0.388161 9 1 0 -2.925596 -0.207414 0.970874 10 1 0 -2.768933 0.398309 -0.699224 11 6 0 -0.440955 -1.373908 1.173768 12 1 0 0.648815 -1.385883 1.208340 13 1 0 -0.827562 -1.080213 2.153599 14 1 0 -0.791750 -2.385098 0.958038 15 1 0 2.334808 0.092674 0.269543 16 8 0 2.203252 0.768252 0.977521 17 1 0 2.706651 1.537105 0.704327 18 7 0 -0.485800 1.033072 0.544709 19 8 0 -0.530663 1.846932 -0.582491 20 1 0 -0.407652 1.131974 -1.268496 21 1 0 -1.102030 1.435612 1.247268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.326541 0.000000 3 H 2.198285 2.703547 0.000000 4 O 3.291014 2.559824 3.183537 0.000000 5 H 3.623010 3.013971 3.771157 0.958342 0.000000 6 H 2.415884 1.556613 2.811278 1.009271 1.571892 7 C 1.527847 2.379790 3.391696 4.741315 5.034353 8 H 2.132847 2.662966 4.259126 4.997780 5.139115 9 H 2.197192 3.324660 3.638383 5.476893 5.725548 10 H 2.156986 2.624928 3.682801 5.119567 5.564327 11 C 1.527549 2.431748 2.572262 3.352576 3.333480 12 H 2.168980 2.671366 2.412462 2.638602 2.548402 13 H 2.184553 3.347883 2.781148 4.287385 4.284962 14 H 2.138307 2.783082 3.625373 3.741661 3.499809 15 H 3.323333 3.123812 2.129581 1.671706 2.249607 16 O 3.489539 3.594357 1.716370 2.639442 3.179846 17 H 4.198783 4.167989 2.272322 3.112171 3.773293 18 N 1.620461 2.332325 1.045628 3.660646 4.242771 19 O 2.418690 2.501387 1.979406 3.949042 4.722310 20 H 2.134395 1.727573 2.334134 3.363165 4.129934 21 H 2.229137 3.204233 1.706755 4.629192 5.152560 6 7 8 9 10 6 H 0.000000 7 C 3.796977 0.000000 8 H 4.039248 1.091341 0.000000 9 H 4.605288 1.093545 1.774037 0.000000 10 H 4.147521 1.091714 1.769391 1.783444 0.000000 11 C 2.775137 2.540081 2.846024 2.752329 3.473951 12 H 2.367752 3.486144 3.818702 3.771153 4.301528 13 H 3.774466 2.794919 3.240184 2.561711 3.754137 14 H 3.150673 2.777745 2.648013 3.048897 3.795145 15 H 2.062902 4.829358 5.391091 5.315427 5.203853 16 O 2.862151 4.905991 5.617237 5.220828 5.260319 17 H 3.418138 5.560951 6.326907 5.902253 5.766179 18 N 3.017655 2.494642 3.458731 2.770023 2.676376 19 O 3.281074 3.008908 3.930969 3.516956 2.668705 20 H 2.591099 2.850833 3.566261 3.626125 2.537318 21 H 3.998862 2.595146 3.653092 2.470085 2.764669 11 12 13 14 15 11 C 0.000000 12 H 1.090384 0.000000 13 H 1.093522 1.779505 0.000000 14 H 1.091834 1.770963 1.770134 0.000000 15 H 3.267009 2.431059 3.863407 4.048302 0.000000 16 O 3.408694 2.666431 3.739762 4.349027 0.987393 17 H 4.312980 3.610066 4.630486 5.261830 1.553604 18 N 2.488228 2.753016 2.677928 3.456636 2.985949 19 O 3.669646 3.879347 4.017774 4.511261 3.466166 20 H 3.499315 3.686522 4.096441 4.180285 3.311615 21 H 2.887183 3.320814 2.688148 3.844184 3.817235 16 17 18 19 20 16 O 0.000000 17 H 0.958739 0.000000 18 N 2.736504 3.235934 0.000000 19 O 3.327383 3.497441 1.391029 0.000000 20 H 3.463193 3.708779 1.817582 0.998449 0.000000 21 H 3.382754 3.848524 1.017530 1.960526 2.627438 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0901507 1.3178729 1.1339223 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.4562044527 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.4421859307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.770182137 A.U. after 8 cycles Convg = 0.6139D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001018201 -0.000094612 -0.000030091 2 8 -0.001262909 0.001199540 0.000048418 3 1 -0.000189941 0.000064438 0.000177439 4 8 0.002070690 -0.001415159 -0.001517439 5 1 0.000065147 -0.000091267 -0.000070654 6 1 0.000166889 -0.000044630 -0.000056859 7 6 -0.001151223 -0.000579400 0.000806635 8 1 -0.000089988 -0.000034801 0.000026121 9 1 -0.000050939 -0.000122019 0.000100780 10 1 -0.000153471 -0.000013917 0.000131943 11 6 -0.000030561 -0.000068938 -0.000590462 12 1 -0.000000610 0.000042591 -0.000110949 13 1 0.000035276 -0.000044626 -0.000023717 14 1 0.000033234 -0.000017469 -0.000055560 15 1 0.000109398 0.000095481 0.000113717 16 8 0.001718372 0.001077786 0.001813265 17 1 -0.000001334 0.000108613 0.000043925 18 7 -0.001628091 0.000923077 0.000319015 19 8 0.001548400 -0.000921571 -0.001040426 20 1 0.000053651 -0.000189782 0.000031349 21 1 -0.000223790 0.000126664 -0.000116450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070690 RMS 0.000702252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.67914 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939334 -0.447554 0.065579 2 8 0 -0.376134 -0.588318 -1.126992 3 1 0 0.502595 1.000199 0.878257 4 8 0 2.139950 -1.043023 -0.944026 5 1 0 2.276422 -1.951648 -0.671595 6 1 0 1.144225 -0.935464 -1.064080 7 6 0 -2.464526 -0.386486 -0.002771 8 1 0 -2.821277 -1.343337 -0.387747 9 1 0 -2.926398 -0.209340 0.972481 10 1 0 -2.771350 0.398097 -0.697157 11 6 0 -0.440992 -1.374000 1.172988 12 1 0 0.648819 -1.385226 1.206591 13 1 0 -0.826998 -1.080915 2.153235 14 1 0 -0.791235 -2.385370 0.957162 15 1 0 2.336500 0.094169 0.271320 16 8 0 2.204933 0.769301 0.979315 17 1 0 2.706635 1.538868 0.704974 18 7 0 -0.487625 1.034106 0.545054 19 8 0 -0.529105 1.846031 -0.583522 20 1 0 -0.406783 1.128994 -1.268040 21 1 0 -1.105596 1.437640 1.245500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.326361 0.000000 3 H 2.198999 2.704918 0.000000 4 O 3.294826 2.563379 3.190048 0.000000 5 H 3.625854 3.016970 3.776494 0.958355 0.000000 6 H 2.419794 1.560756 2.816231 1.008687 1.571160 7 C 1.527943 2.380335 3.391595 4.745335 5.037226 8 H 2.132989 2.663693 4.259467 5.001341 5.141707 9 H 2.197189 3.324945 3.637287 5.480503 5.727823 10 H 2.157121 2.625802 3.682822 5.124318 5.567940 11 C 1.527417 2.431339 2.571778 3.354483 3.334742 12 H 2.168725 2.670431 2.412352 2.639267 2.549021 13 H 2.184508 3.347510 2.779285 4.289201 4.285914 14 H 2.138220 2.783056 3.625231 3.742760 3.500212 15 H 3.326693 3.127211 2.133652 1.675979 2.253457 16 O 3.493146 3.597439 1.720895 2.643479 3.183422 17 H 4.200927 4.169471 2.275518 3.115524 3.776735 18 N 1.621498 2.332473 1.045328 3.665512 4.246755 19 O 2.418708 2.498963 1.979049 3.949740 4.722405 20 H 2.132523 1.723368 2.334555 3.362810 4.128643 21 H 2.230205 3.203957 1.706605 4.634790 5.157575 6 7 8 9 10 6 H 0.000000 7 C 3.801426 0.000000 8 H 4.043389 1.091349 0.000000 9 H 4.609209 1.093537 1.774041 0.000000 10 H 4.152679 1.091734 1.769412 1.783455 0.000000 11 C 2.776634 2.540134 2.846505 2.752068 3.473951 12 H 2.367205 3.486109 3.819062 3.770901 4.301401 13 H 3.775976 2.795012 3.240773 2.561504 3.754027 14 H 3.151769 2.777932 2.648713 3.048649 3.795433 15 H 2.065177 4.832805 5.394762 5.318067 5.207730 16 O 2.864749 4.909601 5.620933 5.223824 5.264194 17 H 3.419502 5.563165 6.329215 5.904138 5.768505 18 N 3.021830 2.495262 3.459521 2.770643 2.676377 19 O 3.281415 3.011189 3.932486 3.520327 2.671533 20 H 2.590215 2.851648 3.566107 3.627607 2.539941 21 H 4.003433 2.594670 3.653067 2.470304 2.762120 11 12 13 14 15 11 C 0.000000 12 H 1.090386 0.000000 13 H 1.093519 1.779544 0.000000 14 H 1.091843 1.770948 1.770162 0.000000 15 H 3.268483 2.431380 3.863955 4.049841 0.000000 16 O 3.410596 2.667421 3.740855 4.350800 0.987101 17 H 4.314092 3.610617 4.631122 5.262920 1.553129 18 N 2.489066 2.753599 2.678570 3.457576 2.988996 19 O 3.669017 3.877245 4.018158 4.510783 3.465756 20 H 3.496393 3.682309 4.094558 4.177329 3.311509 21 H 2.890030 3.323862 2.691602 3.846735 3.821251 16 17 18 19 20 16 O 0.000000 17 H 0.958750 0.000000 18 N 2.740178 3.237848 0.000000 19 O 3.328178 3.496367 1.390908 0.000000 20 H 3.464252 3.708659 1.817374 0.998833 0.000000 21 H 3.387792 3.851690 1.017522 1.960725 2.627067 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0888169 1.3161035 1.1326219 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.2936435305 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.2796317336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.770251034 A.U. after 8 cycles Convg = 0.6124D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956855 -0.000087903 -0.000027887 2 8 -0.001202369 0.001096369 0.000043746 3 1 -0.000178063 0.000058396 0.000166426 4 8 0.001912706 -0.001276778 -0.001409561 5 1 0.000062079 -0.000081434 -0.000064004 6 1 0.000154013 -0.000041282 -0.000053066 7 6 -0.001078672 -0.000556094 0.000769441 8 1 -0.000083864 -0.000033960 0.000025198 9 1 -0.000047028 -0.000116641 0.000095925 10 1 -0.000145166 -0.000014250 0.000125814 11 6 -0.000023368 -0.000066053 -0.000558219 12 1 0.000000195 0.000039358 -0.000105643 13 1 0.000034700 -0.000042148 -0.000022386 14 1 0.000030626 -0.000016056 -0.000052799 15 1 0.000100261 0.000088732 0.000106296 16 8 0.001590673 0.000994311 0.001708387 17 1 -0.000006567 0.000101329 0.000039659 18 7 -0.001519400 0.000866349 0.000278126 19 8 0.001512588 -0.000856082 -0.000982312 20 1 0.000053149 -0.000175812 0.000028683 21 1 -0.000209639 0.000119647 -0.000111825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912706 RMS 0.000656269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04625 NET REACTION COORDINATE UP TO THIS POINT = 2.72539 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940680 -0.447679 0.065538 2 8 0 -0.377412 -0.587180 -1.126949 3 1 0 0.499629 1.001164 0.881048 4 8 0 2.141949 -1.044340 -0.945506 5 1 0 2.277470 -1.952992 -0.672647 6 1 0 1.146804 -0.936151 -1.064959 7 6 0 -2.466041 -0.387278 -0.001680 8 1 0 -2.822674 -1.343916 -0.387318 9 1 0 -2.927189 -0.211305 0.974118 10 1 0 -2.773796 0.397866 -0.695052 11 6 0 -0.441021 -1.374092 1.172200 12 1 0 0.648831 -1.384576 1.204812 13 1 0 -0.826406 -1.081621 2.152871 14 1 0 -0.790724 -2.385637 0.956274 15 1 0 2.338157 0.095656 0.273098 16 8 0 2.206594 0.770335 0.981123 17 1 0 2.706535 1.540639 0.705598 18 7 0 -0.489445 1.035144 0.545374 19 8 0 -0.527477 1.845137 -0.584562 20 1 0 -0.405864 1.126040 -1.267601 21 1 0 -1.109161 1.439686 1.243683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.326181 0.000000 3 H 2.199703 2.706306 0.000000 4 O 3.298608 2.566924 3.196498 0.000000 5 H 3.628688 3.019973 3.781763 0.958367 0.000000 6 H 2.423679 1.564883 2.821165 1.008111 1.570440 7 C 1.528036 2.380874 3.391487 4.749327 5.040095 8 H 2.133124 2.664397 4.259795 5.004878 5.144303 9 H 2.197182 3.325226 3.636183 5.484073 5.730077 10 H 2.157256 2.626690 3.682848 5.129057 5.571564 11 C 1.527286 2.430918 2.571271 3.356359 3.335982 12 H 2.168472 2.669481 2.412227 2.639892 2.549591 13 H 2.184468 3.347131 2.777390 4.290974 4.286827 14 H 2.138125 2.783001 3.625064 3.743851 3.500626 15 H 3.330026 3.130610 2.137694 1.680204 2.257228 16 O 3.496739 3.600542 1.725406 2.647475 3.186925 17 H 4.203006 4.170920 2.278651 3.118817 3.780095 18 N 1.622535 2.332627 1.045036 3.670314 4.250688 19 O 2.418754 2.496571 1.978699 3.950341 4.722423 20 H 2.130699 1.719219 2.334996 3.362386 4.127311 21 H 2.231268 3.203676 1.706461 4.640328 5.162544 6 7 8 9 10 6 H 0.000000 7 C 3.805847 0.000000 8 H 4.047496 1.091357 0.000000 9 H 4.613096 1.093529 1.774046 0.000000 10 H 4.157828 1.091755 1.769433 1.783465 0.000000 11 C 2.778103 2.540178 2.846977 2.751789 3.473947 12 H 2.366627 3.486066 3.819408 3.770637 4.301274 13 H 3.777453 2.795104 3.241364 2.561288 3.753914 14 H 3.152841 2.778093 2.649385 3.048363 3.795700 15 H 2.067449 4.836223 5.398398 5.320669 5.211594 16 O 2.867351 4.913195 5.624609 5.226795 5.268071 17 H 3.420836 5.565308 6.331451 5.905951 5.770769 18 N 3.025968 2.495893 3.460318 2.771290 2.676385 19 O 3.281701 3.013545 3.934068 3.523784 2.674462 20 H 2.589300 2.852546 3.566028 3.629171 2.542666 21 H 4.007968 2.594196 3.653044 2.470559 2.759546 11 12 13 14 15 11 C 0.000000 12 H 1.090390 0.000000 13 H 1.093516 1.779585 0.000000 14 H 1.091852 1.770936 1.770190 0.000000 15 H 3.269919 2.431666 3.864452 4.051351 0.000000 16 O 3.412468 2.668390 3.741901 4.352550 0.986813 17 H 4.315145 3.611128 4.631687 5.263963 1.552654 18 N 2.489914 2.754192 2.679232 3.458518 2.992007 19 O 3.668395 3.875127 4.018558 4.510313 3.465274 20 H 3.493498 3.678098 4.092708 4.174400 3.311359 21 H 2.892899 3.326936 2.695100 3.849299 3.825239 16 17 18 19 20 16 O 0.000000 17 H 0.958761 0.000000 18 N 2.743834 3.239673 0.000000 19 O 3.328920 3.495149 1.390788 0.000000 20 H 3.465288 3.708427 1.817176 0.999216 0.000000 21 H 3.392815 3.854771 1.017516 1.960925 2.626700 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0874904 1.3143520 1.1313357 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 465.1325279090 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 465.1185227134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.770315320 A.U. after 8 cycles Convg = 0.6124D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 1.04D-01 5.98D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.48D-02 2.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 3.09D-04 3.40D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 2.54D-06 2.00D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.35D-08 1.37D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 7.39D-11 1.05D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 316 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875665 -0.000083743 -0.000031640 2 8 -0.001131013 0.001001572 0.000041860 3 1 -0.000160515 0.000050156 0.000155912 4 8 0.001719672 -0.001127727 -0.001290649 5 1 0.000055422 -0.000070595 -0.000056026 6 1 0.000141886 -0.000036696 -0.000049071 7 6 -0.000987865 -0.000528873 0.000734026 8 1 -0.000078591 -0.000035838 0.000021987 9 1 -0.000044890 -0.000111094 0.000092490 10 1 -0.000135624 -0.000010760 0.000116008 11 6 -0.000009924 -0.000067392 -0.000522422 12 1 0.000005685 0.000035287 -0.000100704 13 1 0.000030217 -0.000041681 -0.000012596 14 1 0.000029449 -0.000016691 -0.000052415 15 1 0.000083006 0.000080895 0.000098117 16 8 0.001430734 0.000904018 0.001590240 17 1 -0.000013070 0.000096222 0.000034331 18 7 -0.001396790 0.000808955 0.000245070 19 8 0.001479850 -0.000799871 -0.000930595 20 1 0.000054918 -0.000159259 0.000022139 21 1 -0.000196890 0.000113116 -0.000106059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719672 RMS 0.000605189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.77163 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942017 -0.447806 0.065498 2 8 0 -0.378715 -0.586050 -1.126907 3 1 0 0.496658 1.002095 0.883883 4 8 0 2.143886 -1.045595 -0.946973 5 1 0 2.278472 -1.954254 -0.673628 6 1 0 1.149316 -0.936808 -1.065858 7 6 0 -2.467545 -0.388096 -0.000554 8 1 0 -2.824057 -1.344514 -0.386890 9 1 0 -2.927967 -0.213339 0.975799 10 1 0 -2.776249 0.397629 -0.692887 11 6 0 -0.441022 -1.374200 1.171404 12 1 0 0.648878 -1.383931 1.203007 13 1 0 -0.825797 -1.082409 2.152525 14 1 0 -0.790166 -2.385918 0.955318 15 1 0 2.339663 0.097132 0.274866 16 8 0 2.208196 0.771357 0.982949 17 1 0 2.706269 1.542429 0.706156 18 7 0 -0.491253 1.036195 0.545675 19 8 0 -0.525737 1.844230 -0.585631 20 1 0 -0.404834 1.123091 -1.267193 21 1 0 -1.112753 1.441775 1.241782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.325991 0.000000 3 H 2.200399 2.707723 0.000000 4 O 3.302309 2.570422 3.202878 0.000000 5 H 3.631424 3.022926 3.786912 0.958379 0.000000 6 H 2.427502 1.568960 2.826092 1.007540 1.569724 7 C 1.528124 2.381401 3.391366 4.753242 5.042872 8 H 2.133264 2.665069 4.260117 5.008343 5.146825 9 H 2.197185 3.325504 3.635078 5.487567 5.732225 10 H 2.157386 2.627578 3.682866 5.133729 5.575117 11 C 1.527163 2.430493 2.570738 3.358161 3.337102 12 H 2.168225 2.668532 2.412081 2.640442 2.550021 13 H 2.184470 3.346779 2.775518 4.292698 4.287626 14 H 2.138016 2.782890 3.624866 3.744841 3.500905 15 H 3.333199 3.133893 2.141618 1.684352 2.260878 16 O 3.500274 3.603631 1.729860 2.651424 3.190320 17 H 4.204934 4.172250 2.281650 3.122015 3.783332 18 N 1.623581 2.332783 1.044757 3.675024 4.254511 19 O 2.418820 2.494165 1.978371 3.950764 4.722267 20 H 2.128932 1.715088 2.335478 3.361802 4.125834 21 H 2.232333 3.203370 1.706345 4.645789 5.167419 6 7 8 9 10 6 H 0.000000 7 C 3.810202 0.000000 8 H 4.051533 1.091372 0.000000 9 H 4.616927 1.093524 1.774057 0.000000 10 H 4.162918 1.091782 1.769459 1.783484 0.000000 11 C 2.779537 2.540213 2.847458 2.751501 3.473938 12 H 2.366032 3.486020 3.819765 3.770376 4.301147 13 H 3.778923 2.795203 3.241971 2.561072 3.753818 14 H 3.153832 2.778234 2.650049 3.048068 3.795950 15 H 2.069661 4.839478 5.401877 5.323122 5.215304 16 O 2.869959 4.916723 5.628227 5.229708 5.271887 17 H 3.422098 5.567290 6.333538 5.907626 5.772858 18 N 3.030057 2.496537 3.461131 2.771988 2.676379 19 O 3.281858 3.015993 3.935717 3.527374 2.677492 20 H 2.588263 2.853566 3.566041 3.630876 2.545531 21 H 4.012458 2.593702 3.653019 2.470861 2.756883 11 12 13 14 15 11 C 0.000000 12 H 1.090401 0.000000 13 H 1.093523 1.779653 0.000000 14 H 1.091864 1.770925 1.770229 0.000000 15 H 3.271209 2.431819 3.864849 4.052700 0.000000 16 O 3.414277 2.669300 3.742922 4.354230 0.986532 17 H 4.316088 3.611551 4.632196 5.264888 1.552190 18 N 2.490796 2.754813 2.679994 3.459481 2.994873 19 O 3.667784 3.872979 4.019049 4.509833 3.464581 20 H 3.490634 3.673875 4.090955 4.171472 3.311013 21 H 2.895841 3.330084 2.698760 3.851929 3.829121 16 17 18 19 20 16 O 0.000000 17 H 0.958771 0.000000 18 N 2.747430 3.241323 0.000000 19 O 3.329548 3.493660 1.390670 0.000000 20 H 3.466235 3.707953 1.817006 0.999593 0.000000 21 H 3.397816 3.857713 1.017508 1.961121 2.626341 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0861752 1.3126471 1.1300896 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.9751089781 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.9611100273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00704 SCF Done: E(RwB97XD) = -477.770375117 A.U. after 8 cycles Convg = 0.5770D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842252 -0.000076834 -0.000019159 2 8 -0.001089761 0.000887732 0.000022649 3 1 -0.000159635 0.000048069 0.000144972 4 8 0.001614918 -0.001017265 -0.001205041 5 1 0.000056927 -0.000064375 -0.000052835 6 1 0.000127291 -0.000035531 -0.000046684 7 6 -0.000942910 -0.000506821 0.000689456 8 1 -0.000069879 -0.000027699 0.000025618 9 1 -0.000036732 -0.000103934 0.000084373 10 1 -0.000127609 -0.000016884 0.000115496 11 6 -0.000005335 -0.000055735 -0.000491651 12 1 -0.000002919 0.000035484 -0.000092333 13 1 0.000036563 -0.000036352 -0.000027439 14 1 0.000027121 -0.000011885 -0.000045125 15 1 0.000086833 0.000076366 0.000092126 16 8 0.001334416 0.000844006 0.001510640 17 1 -0.000014385 0.000087412 0.000031630 18 7 -0.001299030 0.000743012 0.000195903 19 8 0.001435266 -0.000721392 -0.000857719 20 1 0.000049668 -0.000152152 0.000026806 21 1 -0.000178556 0.000104776 -0.000101684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614918 RMS 0.000567400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.81788 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943390 -0.447935 0.065453 2 8 0 -0.380063 -0.585004 -1.126887 3 1 0 0.493677 1.002972 0.886667 4 8 0 2.145852 -1.046807 -0.948435 5 1 0 2.279618 -1.955474 -0.674669 6 1 0 1.151834 -0.937505 -1.066736 7 6 0 -2.469077 -0.388921 0.000573 8 1 0 -2.825446 -1.345129 -0.386396 9 1 0 -2.928713 -0.215333 0.977487 10 1 0 -2.778755 0.397347 -0.690721 11 6 0 -0.441036 -1.374274 1.170600 12 1 0 0.648893 -1.383248 1.201188 13 1 0 -0.825127 -1.083041 2.152126 14 1 0 -0.789669 -2.386161 0.954474 15 1 0 2.341335 0.098607 0.276675 16 8 0 2.209822 0.772374 0.984796 17 1 0 2.706040 1.544211 0.706776 18 7 0 -0.493050 1.037210 0.545932 19 8 0 -0.523973 1.843368 -0.586665 20 1 0 -0.403871 1.120192 -1.266763 21 1 0 -1.116260 1.443823 1.239892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.325820 0.000000 3 H 2.201065 2.709149 0.000000 4 O 3.306060 2.573976 3.209186 0.000000 5 H 3.634314 3.025986 3.792066 0.958393 0.000000 6 H 2.431356 1.573080 2.830972 1.006983 1.569037 7 C 1.528205 2.381931 3.391229 4.757205 5.045805 8 H 2.133368 2.665711 4.260381 5.011855 5.149496 9 H 2.197138 3.325758 3.633905 5.491060 5.734494 10 H 2.157514 2.628494 3.682899 5.138459 5.578814 11 C 1.527028 2.430043 2.570137 3.359990 3.338379 12 H 2.167964 2.667559 2.411858 2.641015 2.550598 13 H 2.184388 3.346348 2.773460 4.294358 4.288514 14 H 2.137922 2.782805 3.624610 3.745960 3.501445 15 H 3.336577 3.137406 2.145648 1.688515 2.264534 16 O 3.503869 3.606824 1.734347 2.655352 3.193721 17 H 4.206932 4.173716 2.284699 3.125205 3.786558 18 N 1.624600 2.332953 1.044463 3.679683 4.258371 19 O 2.418934 2.491895 1.978026 3.951197 4.722189 20 H 2.127182 1.711089 2.335936 3.361295 4.124489 21 H 2.233369 3.203087 1.706169 4.651171 5.172306 6 7 8 9 10 6 H 0.000000 7 C 3.814588 0.000000 8 H 4.055586 1.091366 0.000000 9 H 4.620740 1.093508 1.774058 0.000000 10 H 4.168063 1.091790 1.769468 1.783474 0.000000 11 C 2.780948 2.540243 2.847894 2.751177 3.473916 12 H 2.365399 3.485957 3.820066 3.770057 4.301001 13 H 3.780294 2.795274 3.242540 2.560814 3.753664 14 H 3.154889 2.778364 2.650674 3.047710 3.796189 15 H 2.072003 4.842930 5.405522 5.325702 5.219236 16 O 2.872596 4.920304 5.631866 5.232605 5.275785 17 H 3.423421 5.569340 6.335665 5.909291 5.775056 18 N 3.034113 2.497188 3.461914 2.772644 2.676412 19 O 3.282080 3.018508 3.937436 3.530948 2.680643 20 H 2.587343 2.854582 3.566074 3.632508 2.548412 21 H 4.016902 2.593255 3.652997 2.471161 2.754318 11 12 13 14 15 11 C 0.000000 12 H 1.090395 0.000000 13 H 1.093497 1.779647 0.000000 14 H 1.091866 1.770921 1.770241 0.000000 15 H 3.272624 2.432073 3.865241 4.054216 0.000000 16 O 3.416089 2.670212 3.743813 4.355939 0.986252 17 H 4.317033 3.611968 4.632562 5.265848 1.551698 18 N 2.491620 2.755361 2.680597 3.460399 2.997869 19 O 3.667162 3.870799 4.019396 4.509393 3.464035 20 H 3.487762 3.669646 4.089070 4.168603 3.310890 21 H 2.898689 3.333105 2.702215 3.854465 3.833061 16 17 18 19 20 16 O 0.000000 17 H 0.958781 0.000000 18 N 2.751047 3.243007 0.000000 19 O 3.330189 3.492201 1.390548 0.000000 20 H 3.467260 3.707586 1.816784 0.999971 0.000000 21 H 3.402754 3.860604 1.017499 1.961314 2.625939 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0848622 1.3109198 1.1288231 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.8163667310 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.8023742295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.770430503 A.U. after 8 cycles Convg = 0.6690D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775343 -0.000076887 -0.000035194 2 8 -0.001041928 0.000794839 0.000016072 3 1 -0.000138495 0.000036261 0.000134261 4 8 0.001469415 -0.000897160 -0.001108712 5 1 0.000052726 -0.000054811 -0.000048577 6 1 0.000120127 -0.000032234 -0.000042961 7 6 -0.000865994 -0.000477181 0.000659832 8 1 -0.000068807 -0.000033705 0.000022187 9 1 -0.000037670 -0.000097501 0.000083089 10 1 -0.000120516 -0.000011637 0.000102848 11 6 0.000000448 -0.000044822 -0.000460970 12 1 0.000006160 0.000032655 -0.000089748 13 1 0.000029378 -0.000032701 -0.000010766 14 1 0.000025273 -0.000013529 -0.000043379 15 1 0.000071468 0.000068953 0.000086082 16 8 0.001212652 0.000776188 0.001414626 17 1 -0.000017918 0.000084611 0.000030211 18 7 -0.001195257 0.000686718 0.000170148 19 8 0.001391973 -0.000672382 -0.000801982 20 1 0.000050350 -0.000133536 0.000018823 21 1 -0.000168041 0.000097862 -0.000095892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469415 RMS 0.000525594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.86412 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944753 -0.448073 0.065395 2 8 0 -0.381449 -0.583980 -1.126877 3 1 0 0.490726 1.003764 0.889473 4 8 0 2.147757 -1.047948 -0.949886 5 1 0 2.280718 -1.956606 -0.675656 6 1 0 1.154293 -0.938168 -1.067643 7 6 0 -2.470597 -0.389769 0.001739 8 1 0 -2.826846 -1.345771 -0.385893 9 1 0 -2.929467 -0.217378 0.979220 10 1 0 -2.781264 0.397059 -0.688518 11 6 0 -0.441020 -1.374353 1.169797 12 1 0 0.648957 -1.382560 1.199331 13 1 0 -0.824448 -1.083758 2.151779 14 1 0 -0.789106 -2.386419 0.953566 15 1 0 2.342816 0.100079 0.278474 16 8 0 2.211381 0.773385 0.986670 17 1 0 2.705634 1.546031 0.707348 18 7 0 -0.494824 1.038228 0.546170 19 8 0 -0.522088 1.842493 -0.587725 20 1 0 -0.402777 1.117340 -1.266394 21 1 0 -1.119784 1.445900 1.237927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.325629 0.000000 3 H 2.201712 2.710588 0.000000 4 O 3.309723 2.577494 3.215356 0.000000 5 H 3.637099 3.028999 3.797037 0.958405 0.000000 6 H 2.435152 1.577169 2.835794 1.006424 1.568344 7 C 1.528284 2.382442 3.391082 4.761091 5.048647 8 H 2.133493 2.666336 4.260652 5.015322 5.152115 9 H 2.197131 3.326024 3.632762 5.494497 5.736685 10 H 2.157639 2.629393 3.682943 5.143113 5.582434 11 C 1.526907 2.429598 2.569469 3.361749 3.339546 12 H 2.167716 2.666591 2.411554 2.641496 2.551028 13 H 2.184392 3.345984 2.771434 4.295999 4.289324 14 H 2.137817 2.782663 3.624282 3.746972 3.501845 15 H 3.339758 3.140791 2.149466 1.692597 2.268077 16 O 3.507406 3.610026 1.738728 2.659239 3.197028 17 H 4.208787 4.175094 2.287584 3.128319 3.789686 18 N 1.625630 2.333131 1.044200 3.684230 4.262103 19 O 2.419071 2.489626 1.977719 3.951441 4.721928 20 H 2.125539 1.707164 2.336452 3.360636 4.123016 21 H 2.234413 3.202787 1.706062 4.656461 5.177090 6 7 8 9 10 6 H 0.000000 7 C 3.818920 0.000000 8 H 4.059604 1.091381 0.000000 9 H 4.624531 1.093503 1.774073 0.000000 10 H 4.173149 1.091818 1.769496 1.783493 0.000000 11 C 2.782340 2.540266 2.848360 2.750869 3.473900 12 H 2.364746 3.485898 3.820405 3.769777 4.300865 13 H 3.781705 2.795371 3.243150 2.560589 3.753563 14 H 3.155870 2.778489 2.651317 3.047383 3.796431 15 H 2.074266 4.846182 5.408999 5.328113 5.222975 16 O 2.875249 4.923813 5.635467 5.235455 5.279620 17 H 3.424690 5.571228 6.337668 5.910828 5.777078 18 N 3.038111 2.497851 3.462733 2.773367 2.676446 19 O 3.282172 3.021117 3.939247 3.534665 2.683899 20 H 2.586326 2.855769 3.566274 3.634338 2.551459 21 H 4.021301 2.592785 3.652982 2.471513 2.751686 11 12 13 14 15 11 C 0.000000 12 H 1.090408 0.000000 13 H 1.093504 1.779709 0.000000 14 H 1.091878 1.770921 1.770280 0.000000 15 H 3.273858 2.432150 3.865527 4.055534 0.000000 16 O 3.417828 2.671047 3.744692 4.357566 0.985980 17 H 4.317862 3.612286 4.632888 5.266688 1.551240 18 N 2.492459 2.755915 2.681316 3.461327 3.000664 19 O 3.666545 3.868576 4.019856 4.508944 3.463233 20 H 3.484971 3.665439 4.087364 4.165789 3.310546 21 H 2.901584 3.336184 2.705830 3.857056 3.836845 16 17 18 19 20 16 O 0.000000 17 H 0.958795 0.000000 18 N 2.754583 3.244499 0.000000 19 O 3.330701 3.490458 1.390433 0.000000 20 H 3.468202 3.706974 1.816623 1.000336 0.000000 21 H 3.407649 3.863336 1.017497 1.961512 2.625580 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835567 1.3092379 1.1275992 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.6608132671 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.6468268339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.770481626 A.U. after 8 cycles Convg = 0.6055D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722287 -0.000075337 -0.000032135 2 8 -0.000990371 0.000695735 -0.000001521 3 1 -0.000133056 0.000032247 0.000123304 4 8 0.001333606 -0.000778263 -0.001012804 5 1 0.000050162 -0.000047828 -0.000044450 6 1 0.000105747 -0.000029367 -0.000041101 7 6 -0.000803050 -0.000449100 0.000618053 8 1 -0.000061922 -0.000028424 0.000023613 9 1 -0.000031621 -0.000090223 0.000075727 10 1 -0.000111349 -0.000014660 0.000098821 11 6 0.000010843 -0.000037013 -0.000423807 12 1 0.000002560 0.000032195 -0.000082493 13 1 0.000031062 -0.000030189 -0.000016564 14 1 0.000024843 -0.000010973 -0.000038973 15 1 0.000065620 0.000063249 0.000078344 16 8 0.001090652 0.000715340 0.001322110 17 1 -0.000022695 0.000075367 0.000028041 18 7 -0.001084503 0.000622783 0.000134795 19 8 0.001348260 -0.000612169 -0.000736557 20 1 0.000047711 -0.000122511 0.000019831 21 1 -0.000150214 0.000089141 -0.000092233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348260 RMS 0.000484140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.91037 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946131 -0.448223 0.065326 2 8 0 -0.382885 -0.583016 -1.126892 3 1 0 0.487775 1.004491 0.892273 4 8 0 2.149636 -1.049018 -0.951324 5 1 0 2.281867 -1.957664 -0.676659 6 1 0 1.156709 -0.938831 -1.068566 7 6 0 -2.472125 -0.390631 0.002927 8 1 0 -2.828253 -1.346432 -0.385334 9 1 0 -2.930189 -0.219416 0.980981 10 1 0 -2.783803 0.396737 -0.686293 11 6 0 -0.440989 -1.374416 1.168990 12 1 0 0.649030 -1.381824 1.197460 13 1 0 -0.823736 -1.084429 2.151414 14 1 0 -0.788520 -2.386667 0.952691 15 1 0 2.344277 0.101556 0.280283 16 8 0 2.212910 0.774392 0.988570 17 1 0 2.705147 1.547864 0.707935 18 7 0 -0.496573 1.039223 0.546372 19 8 0 -0.520116 1.841630 -0.588776 20 1 0 -0.401657 1.114526 -1.266033 21 1 0 -1.123259 1.447967 1.235923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.325442 0.000000 3 H 2.202341 2.712057 0.000000 4 O 3.313352 2.581016 3.221417 0.000000 5 H 3.639907 3.032040 3.801930 0.958417 0.000000 6 H 2.438923 1.581251 2.840574 1.005878 1.567671 7 C 1.528354 2.382944 3.390916 4.764949 5.051521 8 H 2.133602 2.666934 4.260888 5.018783 5.154784 9 H 2.197104 3.326273 3.631570 5.497878 5.738885 10 H 2.157759 2.630295 3.682996 5.147744 5.586081 11 C 1.526786 2.429148 2.568729 3.363473 3.340740 12 H 2.167459 2.665625 2.411149 2.641941 2.551484 13 H 2.184377 3.345602 2.769311 4.297578 4.290140 14 H 2.137715 2.782510 3.623884 3.747978 3.502299 15 H 3.342940 3.144231 2.153235 1.696632 2.271568 16 O 3.510941 3.613293 1.743074 2.663084 3.200293 17 H 4.210598 4.176503 2.290408 3.131378 3.792755 18 N 1.626655 2.333323 1.043933 3.688667 4.265779 19 O 2.419249 2.487431 1.977411 3.951565 4.721596 20 H 2.123947 1.703338 2.336981 3.359920 4.121531 21 H 2.235444 3.202490 1.705930 4.661633 5.181812 6 7 8 9 10 6 H 0.000000 7 C 3.823226 0.000000 8 H 4.063603 1.091388 0.000000 9 H 4.628276 1.093494 1.774084 0.000000 10 H 4.178219 1.091840 1.769516 1.783501 0.000000 11 C 2.783708 2.540285 2.848813 2.750543 3.473878 12 H 2.364076 3.485825 3.820732 3.769465 4.300714 13 H 3.783072 2.795450 3.243737 2.560334 3.753438 14 H 3.156838 2.778621 2.651964 3.047052 3.796677 15 H 2.076563 4.849422 5.412466 5.330478 5.226720 16 O 2.877934 4.927304 5.639046 5.238243 5.283458 17 H 3.425969 5.573055 6.339614 5.912262 5.779060 18 N 3.042050 2.498524 3.463547 2.774085 2.676504 19 O 3.282211 3.023812 3.941145 3.538432 2.687286 20 H 2.585300 2.857025 3.566554 3.636199 2.554592 21 H 4.025634 2.592328 3.652964 2.471874 2.749073 11 12 13 14 15 11 C 0.000000 12 H 1.090416 0.000000 13 H 1.093501 1.779750 0.000000 14 H 1.091887 1.770924 1.770311 0.000000 15 H 3.275057 2.432179 3.865747 4.056822 0.000000 16 O 3.419519 2.671821 3.745483 4.359148 0.985716 17 H 4.318618 3.612523 4.633100 5.267461 1.550780 18 N 2.493270 2.756409 2.681995 3.462233 3.003406 19 O 3.665918 3.866290 4.020280 4.508510 3.462350 20 H 3.482199 3.661216 4.085645 4.163022 3.310189 21 H 2.904447 3.339192 2.709403 3.859623 3.840557 16 17 18 19 20 16 O 0.000000 17 H 0.958807 0.000000 18 N 2.758074 3.245894 0.000000 19 O 3.331133 3.488564 1.390314 0.000000 20 H 3.469133 3.706286 1.816450 1.000695 0.000000 21 H 3.412464 3.865934 1.017491 1.961703 2.625200 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0822627 1.3075740 1.1263936 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.5070832738 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.4931027717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.770528578 A.U. after 8 cycles Convg = 0.6381D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666809 -0.000074760 -0.000035874 2 8 -0.000940610 0.000601071 -0.000018014 3 1 -0.000121013 0.000027859 0.000112603 4 8 0.001199419 -0.000663728 -0.000920861 5 1 0.000046971 -0.000040215 -0.000040598 6 1 0.000094724 -0.000026280 -0.000038634 7 6 -0.000739210 -0.000419403 0.000579824 8 1 -0.000057260 -0.000026900 0.000023612 9 1 -0.000028486 -0.000082636 0.000070840 10 1 -0.000102679 -0.000014669 0.000091714 11 6 0.000020025 -0.000028001 -0.000389195 12 1 0.000002790 0.000030604 -0.000076005 13 1 0.000029667 -0.000027236 -0.000015180 14 1 0.000024562 -0.000009767 -0.000035203 15 1 0.000057973 0.000057986 0.000072093 16 8 0.000971611 0.000654529 0.001230633 17 1 -0.000025804 0.000069429 0.000026236 18 7 -0.000978452 0.000558764 0.000104770 19 8 0.001301882 -0.000557323 -0.000673842 20 1 0.000046391 -0.000110383 0.000018113 21 1 -0.000135692 0.000081059 -0.000087032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301882 RMS 0.000444010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 2.95661 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947517 -0.448387 0.065243 2 8 0 -0.384374 -0.582114 -1.126935 3 1 0 0.484848 1.005155 0.895066 4 8 0 2.151475 -1.050004 -0.952750 5 1 0 2.283037 -1.958630 -0.677654 6 1 0 1.159074 -0.939476 -1.069510 7 6 0 -2.473658 -0.391508 0.004143 8 1 0 -2.829676 -1.347112 -0.384724 9 1 0 -2.930896 -0.221449 0.982775 10 1 0 -2.786359 0.396386 -0.684045 11 6 0 -0.440937 -1.374466 1.168182 12 1 0 0.649122 -1.381055 1.195581 13 1 0 -0.822997 -1.085088 2.151050 14 1 0 -0.787892 -2.386913 0.951830 15 1 0 2.345680 0.103040 0.282100 16 8 0 2.214389 0.775397 0.990499 17 1 0 2.704543 1.549722 0.708533 18 7 0 -0.498288 1.040194 0.546540 19 8 0 -0.518037 1.840774 -0.589824 20 1 0 -0.400468 1.111755 -1.265692 21 1 0 -1.126692 1.450020 1.233873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.325255 0.000000 3 H 2.202966 2.713569 0.000000 4 O 3.316927 2.584530 3.227344 0.000000 5 H 3.642693 3.035083 3.806699 0.958429 0.000000 6 H 2.442654 1.585319 2.845300 1.005341 1.567010 7 C 1.528422 2.383438 3.390748 4.768765 5.054391 8 H 2.133706 2.667509 4.261114 5.022230 5.157480 9 H 2.197079 3.326519 3.630366 5.501205 5.741073 10 H 2.157873 2.631188 3.683068 5.152326 5.589716 11 C 1.526670 2.428700 2.567931 3.365149 3.341915 12 H 2.167208 2.664677 2.410663 2.642345 2.551918 13 H 2.184373 3.345229 2.767141 4.299103 4.290931 14 H 2.137615 2.782335 3.623426 3.748950 3.502748 15 H 3.346079 3.147699 2.156904 1.700612 2.274981 16 O 3.514456 3.616619 1.747344 2.666883 3.203491 17 H 4.212340 4.177927 2.293119 3.134377 3.795750 18 N 1.627675 2.333533 1.043674 3.692972 4.269352 19 O 2.419468 2.485305 1.977103 3.951533 4.721145 20 H 2.122426 1.699619 2.337525 3.359100 4.119982 21 H 2.236459 3.202190 1.705800 4.666671 5.186433 6 7 8 9 10 6 H 0.000000 7 C 3.827498 0.000000 8 H 4.067582 1.091396 0.000000 9 H 4.631986 1.093484 1.774096 0.000000 10 H 4.183247 1.091862 1.769536 1.783508 0.000000 11 C 2.785053 2.540305 2.849270 2.750222 3.473855 12 H 2.363405 3.485754 3.821067 3.769151 4.300561 13 H 3.784417 2.795522 3.244313 2.560074 3.753308 14 H 3.157778 2.778769 2.652630 3.046746 3.796935 15 H 2.078876 4.852613 5.415894 5.332775 5.230422 16 O 2.880646 4.930756 5.642596 5.240966 5.287271 17 H 3.427247 5.574792 6.341486 5.913580 5.780958 18 N 3.045909 2.499210 3.464369 2.774819 2.676583 19 O 3.282163 3.026604 3.943141 3.542276 2.690803 20 H 2.584223 2.858391 3.566958 3.638145 2.557840 21 H 4.029887 2.591868 3.652939 2.472248 2.746462 11 12 13 14 15 11 C 0.000000 12 H 1.090424 0.000000 13 H 1.093498 1.779790 0.000000 14 H 1.091895 1.770924 1.770342 0.000000 15 H 3.276187 2.432138 3.865893 4.058038 0.000000 16 O 3.421146 2.672528 3.746197 4.360664 0.985459 17 H 4.319283 3.612676 4.633208 5.268148 1.550327 18 N 2.494055 2.756855 2.682668 3.463118 3.006050 19 O 3.665283 3.863951 4.020704 4.508088 3.461336 20 H 3.479465 3.656994 4.083965 4.160310 3.309757 21 H 2.907283 3.342150 2.712971 3.862174 3.844163 16 17 18 19 20 16 O 0.000000 17 H 0.958820 0.000000 18 N 2.761492 3.247151 0.000000 19 O 3.331457 3.486469 1.390195 0.000000 20 H 3.470016 3.705465 1.816280 1.001044 0.000000 21 H 3.417187 3.868370 1.017485 1.961892 2.624814 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0809797 1.3059371 1.1252160 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.3555700837 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.3415952870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.770571484 A.U. after 8 cycles Convg = 0.6509D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611638 -0.000075595 -0.000039142 2 8 -0.000891086 0.000509685 -0.000035580 3 1 -0.000109190 0.000025894 0.000102195 4 8 0.001069356 -0.000553426 -0.000832090 5 1 0.000043948 -0.000033282 -0.000037091 6 1 0.000083202 -0.000023193 -0.000036323 7 6 -0.000675838 -0.000388130 0.000541479 8 1 -0.000053172 -0.000025467 0.000023818 9 1 -0.000024797 -0.000074946 0.000065610 10 1 -0.000094310 -0.000014454 0.000084270 11 6 0.000028712 -0.000021336 -0.000355154 12 1 0.000002575 0.000028594 -0.000069558 13 1 0.000028112 -0.000023738 -0.000014303 14 1 0.000023821 -0.000009009 -0.000031331 15 1 0.000050863 0.000053221 0.000066034 16 8 0.000855925 0.000596323 0.001141531 17 1 -0.000028884 0.000063165 0.000024997 18 7 -0.000872788 0.000496313 0.000077847 19 8 0.001252324 -0.000505338 -0.000612047 20 1 0.000044522 -0.000099132 0.000016074 21 1 -0.000121658 0.000073851 -0.000081237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252324 RMS 0.000405133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.00285 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948907 -0.448571 0.065143 2 8 0 -0.385922 -0.581282 -1.127014 3 1 0 0.481956 1.005790 0.897853 4 8 0 2.153267 -1.050895 -0.954162 5 1 0 2.284235 -1.959496 -0.678658 6 1 0 1.161374 -0.940103 -1.070479 7 6 0 -2.475193 -0.392396 0.005388 8 1 0 -2.831122 -1.347813 -0.384043 9 1 0 -2.931572 -0.223458 0.984604 10 1 0 -2.788930 0.396005 -0.681783 11 6 0 -0.440862 -1.374510 1.167374 12 1 0 0.649234 -1.380271 1.193693 13 1 0 -0.822226 -1.085713 2.150680 14 1 0 -0.787234 -2.387159 0.950997 15 1 0 2.347020 0.104537 0.283928 16 8 0 2.215811 0.776399 0.992465 17 1 0 2.703816 1.551607 0.709156 18 7 0 -0.499959 1.041140 0.546675 19 8 0 -0.515845 1.839924 -0.590870 20 1 0 -0.399218 1.109026 -1.265373 21 1 0 -1.130074 1.452066 1.231775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.325067 0.000000 3 H 2.203619 2.715160 0.000000 4 O 3.320430 2.588029 3.233140 0.000000 5 H 3.645455 3.038131 3.811367 0.958441 0.000000 6 H 2.446329 1.589363 2.849989 1.004817 1.566366 7 C 1.528488 2.383917 3.390597 4.772525 5.057259 8 H 2.133809 2.668066 4.261360 5.025667 5.160217 9 H 2.197054 3.326755 3.629153 5.504458 5.743250 10 H 2.157984 2.632065 3.683176 5.156842 5.593335 11 C 1.526559 2.428259 2.567111 3.366771 3.343083 12 H 2.166967 2.663759 2.410143 2.642704 2.552338 13 H 2.184367 3.344860 2.764932 4.300559 4.291707 14 H 2.137522 2.782153 3.622950 3.749903 3.503226 15 H 3.349168 3.151203 2.160469 1.704532 2.278321 16 O 3.517942 3.620015 1.751521 2.670632 3.206627 17 H 4.214006 4.179380 2.295688 3.137316 3.798674 18 N 1.628701 2.333772 1.043424 3.697124 4.272820 19 O 2.419732 2.483257 1.976786 3.951326 4.720566 20 H 2.120976 1.696013 2.338092 3.358168 4.118371 21 H 2.237470 3.201897 1.705668 4.671558 5.190955 6 7 8 9 10 6 H 0.000000 7 C 3.831721 0.000000 8 H 4.071541 1.091404 0.000000 9 H 4.635639 1.093474 1.774108 0.000000 10 H 4.188218 1.091885 1.769556 1.783515 0.000000 11 C 2.786370 2.540326 2.849728 2.749902 3.473834 12 H 2.362733 3.485686 3.821411 3.768834 4.300412 13 H 3.785727 2.795579 3.244869 2.559797 3.753167 14 H 3.158704 2.778932 2.653310 3.046461 3.797205 15 H 2.081213 4.855745 5.419286 5.334985 5.234074 16 O 2.883393 4.934159 5.646113 5.243599 5.291053 17 H 3.428534 5.576430 6.343284 5.914755 5.782766 18 N 3.049678 2.499913 3.465206 2.775560 2.676695 19 O 3.282017 3.029491 3.945244 3.546180 2.694454 20 H 2.583091 2.859855 3.567486 3.640155 2.561191 21 H 4.034051 2.591411 3.652910 2.472624 2.743861 11 12 13 14 15 11 C 0.000000 12 H 1.090430 0.000000 13 H 1.093495 1.779827 0.000000 14 H 1.091903 1.770922 1.770374 0.000000 15 H 3.277247 2.432037 3.865951 4.059197 0.000000 16 O 3.422706 2.673178 3.746811 4.362121 0.985210 17 H 4.319852 3.612754 4.633187 5.268757 1.549882 18 N 2.494819 2.757265 2.683318 3.463992 3.008580 19 O 3.664645 3.861571 4.021109 4.507686 3.460179 20 H 3.476772 3.652788 4.082307 4.157663 3.309253 21 H 2.910101 3.345074 2.716520 3.864715 3.847652 16 17 18 19 20 16 O 0.000000 17 H 0.958832 0.000000 18 N 2.764819 3.248253 0.000000 19 O 3.331664 3.484166 1.390077 0.000000 20 H 3.470858 3.704520 1.816115 1.001383 0.000000 21 H 3.421804 3.870626 1.017481 1.962076 2.624419 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0797041 1.3043317 1.1240708 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.2063129323 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.1923435990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00703 SCF Done: E(RwB97XD) = -477.770610465 A.U. after 8 cycles Convg = 0.6659D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000555700 -0.000077657 -0.000042774 2 8 -0.000842979 0.000422952 -0.000052605 3 1 -0.000096620 0.000025486 0.000091501 4 8 0.000944964 -0.000446900 -0.000746333 5 1 0.000040529 -0.000026942 -0.000034089 6 1 0.000071867 -0.000019792 -0.000033522 7 6 -0.000612143 -0.000355186 0.000503606 8 1 -0.000048546 -0.000023654 0.000024113 9 1 -0.000021351 -0.000066782 0.000060632 10 1 -0.000085763 -0.000014412 0.000077082 11 6 0.000034959 -0.000015317 -0.000322606 12 1 0.000001435 0.000025345 -0.000063266 13 1 0.000026469 -0.000020770 -0.000012993 14 1 0.000022437 -0.000008061 -0.000027335 15 1 0.000043626 0.000048463 0.000060009 16 8 0.000743421 0.000538795 0.001054750 17 1 -0.000031274 0.000057269 0.000024133 18 7 -0.000768891 0.000438188 0.000053538 19 8 0.001199319 -0.000458685 -0.000551827 20 1 0.000042343 -0.000088226 0.000013931 21 1 -0.000108104 0.000065885 -0.000075946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199319 RMS 0.000367729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.04909 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950295 -0.448779 0.065025 2 8 0 -0.387540 -0.580529 -1.127134 3 1 0 0.479119 1.006422 0.900626 4 8 0 2.155006 -1.051674 -0.955557 5 1 0 2.285452 -1.960250 -0.679685 6 1 0 1.163602 -0.940691 -1.071466 7 6 0 -2.476722 -0.393290 0.006669 8 1 0 -2.832581 -1.348531 -0.383277 9 1 0 -2.932212 -0.225426 0.986472 10 1 0 -2.791507 0.395590 -0.679510 11 6 0 -0.440770 -1.374548 1.166566 12 1 0 0.649358 -1.379506 1.191796 13 1 0 -0.821423 -1.086306 2.150306 14 1 0 -0.786572 -2.387403 0.950199 15 1 0 2.348282 0.106045 0.285765 16 8 0 2.217164 0.777395 0.994471 17 1 0 2.702958 1.553515 0.709819 18 7 0 -0.501572 1.042062 0.546773 19 8 0 -0.513531 1.839072 -0.591915 20 1 0 -0.397910 1.106335 -1.265083 21 1 0 -1.133402 1.454089 1.229623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.324876 0.000000 3 H 2.204328 2.716859 0.000000 4 O 3.323848 2.591516 3.238792 0.000000 5 H 3.648177 3.041172 3.815936 0.958453 0.000000 6 H 2.449928 1.593379 2.854631 1.004308 1.565740 7 C 1.528550 2.384376 3.390479 4.776217 5.060113 8 H 2.133901 2.668591 4.261639 5.029081 5.162976 9 H 2.197031 3.326978 3.627946 5.507626 5.745407 10 H 2.158090 2.632913 3.683332 5.161276 5.596918 11 C 1.526451 2.427830 2.566307 3.368338 3.344245 12 H 2.166738 2.662885 2.409649 2.643024 2.552745 13 H 2.184364 3.344500 2.762719 4.301943 4.292470 14 H 2.137429 2.781966 3.622496 3.750861 3.503756 15 H 3.352188 3.154741 2.163909 1.708377 2.281583 16 O 3.521387 3.623486 1.755581 2.674316 3.209698 17 H 4.215590 4.180875 2.298082 3.140181 3.801523 18 N 1.629736 2.334045 1.043185 3.701098 4.276164 19 O 2.420041 2.481291 1.976446 3.950917 4.719837 20 H 2.119599 1.692527 2.338688 3.357111 4.116682 21 H 2.238464 3.201606 1.705540 4.676268 5.195356 6 7 8 9 10 6 H 0.000000 7 C 3.835881 0.000000 8 H 4.075465 1.091412 0.000000 9 H 4.639224 1.093464 1.774121 0.000000 10 H 4.193109 1.091907 1.769576 1.783522 0.000000 11 C 2.787656 2.540340 2.850167 2.749581 3.473808 12 H 2.362067 3.485617 3.821742 3.768514 4.300267 13 H 3.786997 2.795616 3.245391 2.559503 3.753013 14 H 3.159633 2.779091 2.653972 3.046184 3.797469 15 H 2.083555 4.858796 5.422615 5.337085 5.237654 16 O 2.886159 4.937492 5.649574 5.246121 5.294788 17 H 3.429819 5.577953 6.344993 5.915768 5.784477 18 N 3.053328 2.500633 3.466055 2.776305 2.676845 19 O 3.281742 3.032468 3.947447 3.550137 2.698238 20 H 2.581884 2.861414 3.568133 3.642221 2.564637 21 H 4.038095 2.590933 3.652854 2.472976 2.741263 11 12 13 14 15 11 C 0.000000 12 H 1.090431 0.000000 13 H 1.093492 1.779861 0.000000 14 H 1.091911 1.770909 1.770403 0.000000 15 H 3.278228 2.431892 3.865908 4.060304 0.000000 16 O 3.424192 2.673794 3.747312 4.363524 0.984970 17 H 4.320324 3.612781 4.633025 5.269292 1.549447 18 N 2.495564 2.757659 2.683948 3.464854 3.010966 19 O 3.664001 3.859168 4.021494 4.507301 3.458855 20 H 3.474123 3.648621 4.080677 4.155087 3.308668 21 H 2.912885 3.347973 2.720036 3.867225 3.851001 16 17 18 19 20 16 O 0.000000 17 H 0.958846 0.000000 18 N 2.768033 3.249182 0.000000 19 O 3.331738 3.481646 1.389956 0.000000 20 H 3.471657 3.703457 1.815957 1.001713 0.000000 21 H 3.426296 3.872691 1.017477 1.962256 2.624012 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0784413 1.3027632 1.1229653 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 464.0599803447 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 464.0460161967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770645647 A.U. after 8 cycles Convg = 0.6811D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499577 -0.000079735 -0.000045559 2 8 -0.000789685 0.000340959 -0.000068836 3 1 -0.000084594 0.000025845 0.000081587 4 8 0.000819403 -0.000343764 -0.000663955 5 1 0.000037328 -0.000020463 -0.000031282 6 1 0.000062276 -0.000016569 -0.000031074 7 6 -0.000550359 -0.000320530 0.000466374 8 1 -0.000044591 -0.000021802 0.000024569 9 1 -0.000018255 -0.000058721 0.000055770 10 1 -0.000077579 -0.000014130 0.000069756 11 6 0.000038209 -0.000014071 -0.000290486 12 1 0.000001044 0.000021053 -0.000057059 13 1 0.000025285 -0.000017372 -0.000011803 14 1 0.000020161 -0.000007276 -0.000023514 15 1 0.000037107 0.000044117 0.000054502 16 8 0.000635386 0.000480907 0.000970425 17 1 -0.000033089 0.000051228 0.000023691 18 7 -0.000665644 0.000384181 0.000033661 19 8 0.001141523 -0.000413702 -0.000497752 20 1 0.000040181 -0.000078721 0.000011857 21 1 -0.000094531 0.000058567 -0.000070871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141523 RMS 0.000331372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.09533 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951675 -0.449017 0.064887 2 8 0 -0.389222 -0.579863 -1.127300 3 1 0 0.476354 1.007075 0.903386 4 8 0 2.156670 -1.052317 -0.956935 5 1 0 2.286690 -1.960867 -0.680736 6 1 0 1.165735 -0.941237 -1.072478 7 6 0 -2.478245 -0.394182 0.007988 8 1 0 -2.834067 -1.349264 -0.382408 9 1 0 -2.932810 -0.227334 0.988382 10 1 0 -2.794090 0.395140 -0.677229 11 6 0 -0.440662 -1.374593 1.165757 12 1 0 0.649492 -1.378807 1.189881 13 1 0 -0.820567 -1.086853 2.149930 14 1 0 -0.785940 -2.387649 0.949449 15 1 0 2.349459 0.107568 0.287611 16 8 0 2.218440 0.778377 0.996526 17 1 0 2.701967 1.555441 0.710546 18 7 0 -0.503110 1.042963 0.546835 19 8 0 -0.511085 1.838218 -0.592969 20 1 0 -0.396534 1.103672 -1.264825 21 1 0 -1.136661 1.456100 1.227411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.324682 0.000000 3 H 2.205119 2.718691 0.000000 4 O 3.327146 2.594958 3.244280 0.000000 5 H 3.650842 3.044191 3.820398 0.958465 0.000000 6 H 2.453427 1.597338 2.859232 1.003814 1.565135 7 C 1.528615 2.384822 3.390415 4.779818 5.062949 8 H 2.133991 2.669102 4.261981 5.032466 5.165773 9 H 2.197017 3.327195 3.626760 5.510686 5.747544 10 H 2.158201 2.633740 3.683560 5.165597 5.600456 11 C 1.526349 2.427417 2.565560 3.369839 3.345400 12 H 2.166531 2.662061 2.409251 2.643294 2.553120 13 H 2.184360 3.344150 2.760509 4.303225 4.293206 14 H 2.137337 2.781791 3.622107 3.751848 3.504383 15 H 3.355127 3.158308 2.167213 1.712132 2.284745 16 O 3.524780 3.627031 1.759500 2.677922 3.212682 17 H 4.217087 4.182422 2.300271 3.142967 3.804280 18 N 1.630794 2.334366 1.042960 3.704855 4.279358 19 O 2.420400 2.479410 1.976085 3.950263 4.718929 20 H 2.118291 1.689159 2.339317 3.355881 4.114882 21 H 2.239454 3.201324 1.705413 4.680764 5.199617 6 7 8 9 10 6 H 0.000000 7 C 3.839957 0.000000 8 H 4.079350 1.091420 0.000000 9 H 4.642722 1.093453 1.774131 0.000000 10 H 4.197897 1.091929 1.769594 1.783530 0.000000 11 C 2.788907 2.540351 2.850587 2.749267 3.473784 12 H 2.361407 3.485556 3.822060 3.768206 4.300145 13 H 3.788207 2.795641 3.245886 2.559206 3.752856 14 H 3.160590 2.779237 2.654602 3.045903 3.797718 15 H 2.085914 4.861756 5.425885 5.339064 5.241156 16 O 2.888951 4.940744 5.652976 5.248514 5.298470 17 H 3.431120 5.579356 6.346615 5.916603 5.786092 18 N 3.056839 2.501380 3.466929 2.777060 2.677050 19 O 3.281314 3.035536 3.949762 3.554142 2.702163 20 H 2.580569 2.863065 3.568910 3.644340 2.568183 21 H 4.041997 2.590441 3.652775 2.473305 2.738678 11 12 13 14 15 11 C 0.000000 12 H 1.090428 0.000000 13 H 1.093490 1.779889 0.000000 14 H 1.091919 1.770885 1.770431 0.000000 15 H 3.279133 2.431726 3.865739 4.061387 0.000000 16 O 3.425601 2.674403 3.747664 4.364887 0.984739 17 H 4.320698 3.612787 4.632687 5.269775 1.549023 18 N 2.496305 2.758074 2.684550 3.465716 3.013189 19 O 3.663363 3.856779 4.021854 4.506944 3.457351 20 H 3.471523 3.644510 4.079063 4.152586 3.307984 21 H 2.915654 3.350888 2.723521 3.869713 3.854192 16 17 18 19 20 16 O 0.000000 17 H 0.958859 0.000000 18 N 2.771112 3.249916 0.000000 19 O 3.331675 3.478910 1.389837 0.000000 20 H 3.472407 3.702282 1.815807 1.002033 0.000000 21 H 3.430644 3.874543 1.017474 1.962432 2.623591 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0771891 1.3012383 1.1219077 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.9166974826 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.9027382020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770677174 A.U. after 8 cycles Convg = 0.6984D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443824 -0.000081527 -0.000047128 2 8 -0.000735684 0.000264803 -0.000082258 3 1 -0.000074626 0.000024069 0.000071964 4 8 0.000699334 -0.000244833 -0.000585935 5 1 0.000033881 -0.000014924 -0.000028798 6 1 0.000051533 -0.000013208 -0.000028494 7 6 -0.000486689 -0.000284617 0.000429927 8 1 -0.000040708 -0.000020057 0.000024905 9 1 -0.000014546 -0.000050283 0.000050900 10 1 -0.000068976 -0.000013523 0.000062578 11 6 0.000038462 -0.000016438 -0.000259286 12 1 0.000000881 0.000016428 -0.000051658 13 1 0.000024088 -0.000014319 -0.000010671 14 1 0.000016607 -0.000006664 -0.000019400 15 1 0.000030759 0.000040129 0.000049459 16 8 0.000531696 0.000424319 0.000889492 17 1 -0.000033989 0.000044858 0.000023557 18 7 -0.000563191 0.000335802 0.000015580 19 8 0.001079437 -0.000373196 -0.000448685 20 1 0.000037379 -0.000068787 0.000009751 21 1 -0.000081824 0.000051969 -0.000065802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079437 RMS 0.000296678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.14157 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953039 -0.449291 0.064727 2 8 0 -0.390974 -0.579298 -1.127516 3 1 0 0.473676 1.007734 0.906124 4 8 0 2.158245 -1.052802 -0.958294 5 1 0 2.287939 -1.961331 -0.681835 6 1 0 1.167751 -0.941722 -1.073513 7 6 0 -2.479748 -0.395063 0.009350 8 1 0 -2.835580 -1.350001 -0.381411 9 1 0 -2.933340 -0.229146 0.990340 10 1 0 -2.796654 0.394662 -0.674948 11 6 0 -0.440543 -1.374657 1.164950 12 1 0 0.649631 -1.378219 1.187935 13 1 0 -0.819645 -1.087344 2.149555 14 1 0 -0.785384 -2.387897 0.948765 15 1 0 2.350538 0.109103 0.289475 16 8 0 2.219620 0.779342 0.998639 17 1 0 2.700845 1.557373 0.711361 18 7 0 -0.504556 1.043841 0.546855 19 8 0 -0.508496 1.837357 -0.594037 20 1 0 -0.395099 1.101044 -1.264611 21 1 0 -1.139831 1.458103 1.225133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.324486 0.000000 3 H 2.205989 2.720659 0.000000 4 O 3.330298 2.598338 3.249559 0.000000 5 H 3.653432 3.047167 3.824724 0.958476 0.000000 6 H 2.456793 1.601216 2.863753 1.003340 1.564556 7 C 1.528674 2.385242 3.390392 4.783297 5.065745 8 H 2.134075 2.669598 4.262375 5.035812 5.168600 9 H 2.197001 3.327393 3.625566 5.513603 5.749643 10 H 2.158307 2.634523 3.683844 5.169764 5.603913 11 C 1.526252 2.427026 2.564873 3.371269 3.346553 12 H 2.166346 2.661287 2.408972 2.643504 2.553452 13 H 2.184356 3.343810 2.758288 4.304387 4.293915 14 H 2.137248 2.781643 3.621790 3.752906 3.505158 15 H 3.357966 3.161906 2.170346 1.715788 2.287806 16 O 3.528101 3.630653 1.763247 2.681437 3.215579 17 H 4.218495 4.184038 2.302241 3.145660 3.806936 18 N 1.631879 2.334738 1.042745 3.708355 4.282379 19 O 2.420815 2.477626 1.975708 3.949330 4.717816 20 H 2.117067 1.685930 2.339993 3.354466 4.112963 21 H 2.240443 3.201054 1.705287 4.685008 5.203716 6 7 8 9 10 6 H 0.000000 7 C 3.843914 0.000000 8 H 4.083179 1.091429 0.000000 9 H 4.646095 1.093442 1.774140 0.000000 10 H 4.202533 1.091951 1.769612 1.783537 0.000000 11 C 2.790117 2.540349 2.850972 2.748949 3.473755 12 H 2.360746 3.485494 3.822347 3.767903 4.300037 13 H 3.789342 2.795652 3.246348 2.558904 3.752695 14 H 3.161608 2.779345 2.655166 3.045596 3.797932 15 H 2.088289 4.864597 5.429078 5.340879 5.244544 16 O 2.891765 4.943883 5.656296 5.250726 5.302063 17 H 3.432437 5.580624 6.348147 5.917222 5.787594 18 N 3.060174 2.502147 3.467828 2.777799 2.677302 19 O 3.280699 3.038685 3.952186 3.558167 2.706211 20 H 2.579130 2.864798 3.569819 3.646488 2.571798 21 H 4.045722 2.589928 3.652670 2.473583 2.736106 11 12 13 14 15 11 C 0.000000 12 H 1.090422 0.000000 13 H 1.093487 1.779914 0.000000 14 H 1.091928 1.770853 1.770454 0.000000 15 H 3.279959 2.431551 3.865416 4.062472 0.000000 16 O 3.426929 2.675027 3.747834 4.366227 0.984517 17 H 4.320979 3.612797 4.632146 5.270228 1.548609 18 N 2.497053 2.758534 2.685122 3.466587 3.015218 19 O 3.662743 3.854427 4.022187 4.506626 3.455652 20 H 3.468995 3.640493 4.077476 4.150189 3.307212 21 H 2.918417 3.353845 2.726972 3.872174 3.857192 16 17 18 19 20 16 O 0.000000 17 H 0.958873 0.000000 18 N 2.774023 3.250442 0.000000 19 O 3.331461 3.475964 1.389718 0.000000 20 H 3.473118 3.701023 1.815671 1.002340 0.000000 21 H 3.434811 3.876158 1.017471 1.962600 2.623155 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0759481 1.2997674 1.1209096 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.7773877484 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.7634329596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770705227 A.U. after 8 cycles Convg = 0.7136D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388372 -0.000082905 -0.000048193 2 8 -0.000679131 0.000193883 -0.000092565 3 1 -0.000065831 0.000020478 0.000063222 4 8 0.000581756 -0.000150736 -0.000512052 5 1 0.000030390 -0.000009297 -0.000026772 6 1 0.000042175 -0.000009788 -0.000025544 7 6 -0.000425566 -0.000247040 0.000394208 8 1 -0.000036576 -0.000017685 0.000025400 9 1 -0.000011325 -0.000042050 0.000046267 10 1 -0.000060542 -0.000012683 0.000055532 11 6 0.000036592 -0.000020661 -0.000229748 12 1 0.000001387 0.000012179 -0.000047005 13 1 0.000023222 -0.000011176 -0.000009619 14 1 0.000012403 -0.000006274 -0.000015445 15 1 0.000024988 0.000035919 0.000044588 16 8 0.000434816 0.000368943 0.000811918 17 1 -0.000033547 0.000039202 0.000024018 18 7 -0.000466123 0.000290491 -0.000001371 19 8 0.001013936 -0.000335455 -0.000404250 20 1 0.000034341 -0.000060575 0.000008341 21 1 -0.000068992 0.000045230 -0.000060930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013936 RMS 0.000263833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 3.18781 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954382 -0.449602 0.064546 2 8 0 -0.392795 -0.578849 -1.127785 3 1 0 0.471102 1.008362 0.908831 4 8 0 2.159702 -1.053093 -0.959629 5 1 0 2.289193 -1.961610 -0.682997 6 1 0 1.169619 -0.942125 -1.074559 7 6 0 -2.481222 -0.395916 0.010756 8 1 0 -2.837122 -1.350729 -0.380274 9 1 0 -2.933796 -0.230831 0.992344 10 1 0 -2.799183 0.394163 -0.672676 11 6 0 -0.440415 -1.374746 1.164144 12 1 0 0.649777 -1.377760 1.185938 13 1 0 -0.818637 -1.087763 2.149182 14 1 0 -0.784932 -2.388150 0.948165 15 1 0 2.351518 0.110650 0.291353 16 8 0 2.220696 0.780280 1.000815 17 1 0 2.699611 1.559298 0.712314 18 7 0 -0.505893 1.044687 0.546826 19 8 0 -0.505757 1.836482 -0.595126 20 1 0 -0.393610 1.098435 -1.264445 21 1 0 -1.142881 1.460086 1.222793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.324288 0.000000 3 H 2.206917 2.722749 0.000000 4 O 3.333265 2.601619 3.254552 0.000000 5 H 3.655922 3.050069 3.828852 0.958486 0.000000 6 H 2.459984 1.604973 2.868129 1.002890 1.564007 7 C 1.528729 2.385638 3.390391 4.786617 5.068485 8 H 2.134151 2.670076 4.262798 5.039096 5.171452 9 H 2.196986 3.327574 3.624349 5.516343 5.751693 10 H 2.158408 2.635258 3.684178 5.173725 5.607258 11 C 1.526161 2.426656 2.564225 3.372608 3.347701 12 H 2.166177 2.660551 2.408795 2.643623 2.553720 13 H 2.184349 3.343479 2.756019 4.305393 4.294584 14 H 2.137162 2.781531 3.621528 3.754054 3.506119 15 H 3.360699 3.165535 2.173276 1.719316 2.290743 16 O 3.531335 3.634350 1.766794 2.684831 3.218366 17 H 4.219829 4.185763 2.303997 3.148251 3.809479 18 N 1.632984 2.335162 1.042539 3.711534 4.285183 19 O 2.421284 2.475946 1.975328 3.948060 4.716457 20 H 2.115917 1.682842 2.340720 3.352818 4.110886 21 H 2.241423 3.200797 1.705159 4.688933 5.207607 6 7 8 9 10 6 H 0.000000 7 C 3.847712 0.000000 8 H 4.086925 1.091438 0.000000 9 H 4.649305 1.093431 1.774147 0.000000 10 H 4.206966 1.091972 1.769629 1.783544 0.000000 11 C 2.791265 2.540335 2.851316 2.748637 3.473720 12 H 2.360056 3.485430 3.822592 3.767614 4.299940 13 H 3.790366 2.795659 3.246780 2.558614 3.752539 14 H 3.162700 2.779412 2.655650 3.045258 3.798105 15 H 2.090678 4.867310 5.432190 5.342522 5.247804 16 O 2.894585 4.946886 5.659516 5.252733 5.305548 17 H 3.433790 5.581763 6.349600 5.917623 5.788996 18 N 3.063274 2.502924 3.468740 2.778515 2.677600 19 O 3.279847 3.041900 3.954711 3.562193 2.710369 20 H 2.577523 2.866591 3.570842 3.648642 2.575456 21 H 4.049210 2.589388 3.652527 2.473799 2.733556 11 12 13 14 15 11 C 0.000000 12 H 1.090414 0.000000 13 H 1.093485 1.779937 0.000000 14 H 1.091937 1.770822 1.770475 0.000000 15 H 3.280709 2.431372 3.864919 4.063584 0.000000 16 O 3.428166 2.675667 3.747782 4.367552 0.984305 17 H 4.321172 3.612818 4.631371 5.270675 1.548212 18 N 2.497804 2.759037 2.685647 3.467464 3.017033 19 O 3.662142 3.852116 4.022478 4.506351 3.453746 20 H 3.466534 3.636561 4.075900 4.147897 3.306350 21 H 2.921158 3.356836 2.730360 3.874592 3.859972 16 17 18 19 20 16 O 0.000000 17 H 0.958886 0.000000 18 N 2.776743 3.250765 0.000000 19 O 3.331086 3.472840 1.389602 0.000000 20 H 3.473791 3.699729 1.815544 1.002636 0.000000 21 H 3.438758 3.877522 1.017468 1.962761 2.622700 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0747361 1.2983613 1.1199859 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.6435853838 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.6296346278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770730035 A.U. after 8 cycles Convg = 0.7216D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 1.04D-01 6.25D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.49D-02 2.47D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 3.12D-04 3.71D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 2.58D-06 2.25D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 59 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.37D-08 1.34D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 7.55D-11 1.12D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 315 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318672 -0.000083651 -0.000051661 2 8 -0.000607911 0.000135983 -0.000096078 3 1 -0.000051638 0.000013874 0.000055075 4 8 0.000430624 -0.000048299 -0.000430203 5 1 0.000023263 -0.000002745 -0.000023106 6 1 0.000033272 -0.000004757 -0.000022400 7 6 -0.000347045 -0.000207228 0.000361075 8 1 -0.000032958 -0.000018161 0.000022842 9 1 -0.000010431 -0.000034609 0.000043477 10 1 -0.000051422 -0.000007740 0.000045014 11 6 0.000040099 -0.000029788 -0.000199815 12 1 0.000007111 0.000006225 -0.000043251 13 1 0.000019018 -0.000010037 -0.000000668 14 1 0.000009408 -0.000007810 -0.000014280 15 1 0.000012015 0.000031476 0.000039033 16 8 0.000315161 0.000305585 0.000724597 17 1 -0.000034456 0.000035361 0.000022539 18 7 -0.000362430 0.000248220 -0.000009476 19 8 0.000952706 -0.000311144 -0.000370871 20 1 0.000033963 -0.000050462 0.000002562 21 1 -0.000059677 0.000039706 -0.000054405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952706 RMS 0.000229180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 3.23403 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955649 -0.449956 0.064359 2 8 0 -0.394663 -0.578509 -1.128111 3 1 0 0.468665 1.008935 0.911552 4 8 0 2.160883 -1.053096 -0.960910 5 1 0 2.290265 -1.961599 -0.684143 6 1 0 1.171168 -0.942346 -1.075638 7 6 0 -2.482603 -0.396735 0.012227 8 1 0 -2.838639 -1.351424 -0.379024 9 1 0 -2.934137 -0.232414 0.994413 10 1 0 -2.801588 0.393682 -0.670380 11 6 0 -0.440228 -1.374903 1.163336 12 1 0 0.649987 -1.377470 1.183913 13 1 0 -0.817535 -1.088242 2.148827 14 1 0 -0.784503 -2.388445 0.947552 15 1 0 2.352152 0.112191 0.293214 16 8 0 2.221534 0.781170 1.003060 17 1 0 2.698042 1.561217 0.713317 18 7 0 -0.507070 1.045503 0.546744 19 8 0 -0.502746 1.835542 -0.596276 20 1 0 -0.391947 1.095789 -1.264354 21 1 0 -1.145809 1.462081 1.220322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.324091 0.000000 3 H 2.207888 2.724984 0.000000 4 O 3.335825 2.604612 3.259093 0.000000 5 H 3.658043 3.052685 3.832563 0.958497 0.000000 6 H 2.462802 1.608402 2.872270 1.002479 1.563497 7 C 1.528770 2.385981 3.390380 4.789548 5.070897 8 H 2.134218 2.670496 4.263232 5.042104 5.174077 9 H 2.196984 3.327735 3.623103 5.518700 5.753435 10 H 2.158485 2.635898 3.684508 5.177228 5.610214 11 C 1.526085 2.426324 2.563623 3.373686 3.348579 12 H 2.166045 2.659904 2.408732 2.643538 2.553694 13 H 2.184374 3.343198 2.753781 4.306120 4.294984 14 H 2.137068 2.781406 3.621314 3.755088 3.506968 15 H 3.363024 3.168946 2.175779 1.722587 2.293395 16 O 3.534307 3.638008 1.769972 2.688008 3.220894 17 H 4.220833 4.187375 2.305306 3.150589 3.811746 18 N 1.634110 2.335634 1.042344 3.714178 4.287520 19 O 2.421789 2.474302 1.974959 3.946151 4.714543 20 H 2.114844 1.679834 2.341530 3.350631 4.108349 21 H 2.242386 3.200525 1.705053 4.692345 5.211063 6 7 8 9 10 6 H 0.000000 7 C 3.851127 0.000000 8 H 4.090375 1.091454 0.000000 9 H 4.652166 1.093423 1.774157 0.000000 10 H 4.210937 1.092000 1.769649 1.783565 0.000000 11 C 2.792258 2.540307 2.851632 2.748346 3.473677 12 H 2.359351 3.485370 3.822822 3.767361 4.299855 13 H 3.791227 2.795656 3.247177 2.558343 3.752399 14 H 3.163724 2.779439 2.656067 3.044930 3.798232 15 H 2.092971 4.869580 5.434923 5.343714 5.250598 16 O 2.897371 4.949557 5.662461 5.254367 5.308700 17 H 3.435045 5.582489 6.350711 5.917565 5.789964 18 N 3.065967 2.503695 3.469657 2.779232 2.677886 19 O 3.278481 3.045188 3.957316 3.566286 2.714613 20 H 2.575449 2.868471 3.571970 3.650874 2.579172 21 H 4.052293 2.588766 3.652314 2.473958 2.730904 11 12 13 14 15 11 C 0.000000 12 H 1.090412 0.000000 13 H 1.093494 1.779981 0.000000 14 H 1.091950 1.770790 1.770503 0.000000 15 H 3.281149 2.431008 3.864097 4.064473 0.000000 16 O 3.429186 2.676228 3.747455 4.368730 0.984111 17 H 4.321118 3.612738 4.630292 5.270941 1.547838 18 N 2.498604 2.759631 2.686248 3.468374 3.018360 19 O 3.661571 3.849846 4.022834 4.506091 3.451314 20 H 3.464149 3.632719 4.074423 4.145662 3.305081 21 H 2.923965 3.359949 2.733868 3.877047 3.862312 16 17 18 19 20 16 O 0.000000 17 H 0.958898 0.000000 18 N 2.779096 3.250609 0.000000 19 O 3.330356 3.469198 1.389487 0.000000 20 H 3.474253 3.698086 1.815450 1.002916 0.000000 21 H 3.442359 3.878411 1.017463 1.962914 2.622230 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0736014 1.2971288 1.1192361 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.5250173728 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.5110693972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770751920 A.U. after 8 cycles Convg = 0.6720D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293642 -0.000079038 -0.000038495 2 8 -0.000565547 0.000070070 -0.000107099 3 1 -0.000052796 0.000010941 0.000047495 4 8 0.000371966 0.000018042 -0.000379025 5 1 0.000024821 -0.000000102 -0.000024920 6 1 0.000025931 -0.000005221 -0.000020770 7 6 -0.000317438 -0.000170999 0.000320167 8 1 -0.000028442 -0.000009529 0.000027519 9 1 -0.000002895 -0.000025848 0.000035863 10 1 -0.000044618 -0.000013075 0.000045391 11 6 0.000032694 -0.000029151 -0.000177146 12 1 -0.000002117 0.000006522 -0.000037354 13 1 0.000025310 -0.000005161 -0.000015042 14 1 0.000005147 -0.000003099 -0.000006675 15 1 0.000020084 0.000029359 0.000035764 16 8 0.000267068 0.000266531 0.000671882 17 1 -0.000027665 0.000028826 0.000024290 18 7 -0.000296762 0.000194222 -0.000037083 19 8 0.000878330 -0.000268078 -0.000322037 20 1 0.000027156 -0.000049308 0.000006685 21 1 -0.000046586 0.000034096 -0.000049411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878330 RMS 0.000206168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 3.28025 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956967 -0.450337 0.064133 2 8 0 -0.396614 -0.578347 -1.128491 3 1 0 0.466326 1.009349 0.914091 4 8 0 2.162126 -1.052934 -0.962184 5 1 0 2.291663 -1.961491 -0.685629 6 1 0 1.172748 -0.942598 -1.076690 7 6 0 -2.484025 -0.397463 0.013695 8 1 0 -2.840301 -1.352077 -0.377515 9 1 0 -2.934403 -0.233650 0.996477 10 1 0 -2.804023 0.393166 -0.668202 11 6 0 -0.440116 -1.375014 1.162539 12 1 0 0.650104 -1.377269 1.181772 13 1 0 -0.816285 -1.088352 2.148441 14 1 0 -0.784374 -2.388671 0.947263 15 1 0 2.353116 0.113756 0.295145 16 8 0 2.222437 0.782034 1.005370 17 1 0 2.696821 1.563052 0.714725 18 7 0 -0.508168 1.046199 0.546585 19 8 0 -0.499778 1.834634 -0.597375 20 1 0 -0.390451 1.093246 -1.264289 21 1 0 -1.148496 1.463940 1.217923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323909 0.000000 3 H 2.208818 2.727194 0.000000 4 O 3.338441 2.607689 3.263304 0.000000 5 H 3.660509 3.055495 3.836254 0.958508 0.000000 6 H 2.465661 1.611911 2.876167 1.002075 1.563024 7 C 1.528805 2.386334 3.390340 4.792567 5.073700 8 H 2.134276 2.670998 4.263609 5.045354 5.177197 9 H 2.196923 3.327864 3.621711 5.521067 5.755578 10 H 2.158571 2.636536 3.684904 5.180759 5.613442 11 C 1.525995 2.425983 2.562918 3.374884 3.349970 12 H 2.165871 2.659175 2.408603 2.643473 2.554059 13 H 2.184306 3.342830 2.751192 4.306758 4.295773 14 H 2.137017 2.781436 3.621034 3.756600 3.508678 15 H 3.365741 3.172816 2.178337 1.725839 2.296159 16 O 3.537411 3.641899 1.773113 2.691099 3.223538 17 H 4.222224 4.189556 2.306825 3.152984 3.814125 18 N 1.635176 2.336124 1.042141 3.716613 4.289942 19 O 2.422335 2.472893 1.974584 3.944219 4.712801 20 H 2.113835 1.677111 2.342317 3.348583 4.106093 21 H 2.243295 3.200300 1.704881 4.695502 5.214574 6 7 8 9 10 6 H 0.000000 7 C 3.854620 0.000000 8 H 4.094029 1.091451 0.000000 9 H 4.655031 1.093406 1.774145 0.000000 10 H 4.214953 1.092006 1.769657 1.783551 0.000000 11 C 2.793289 2.540279 2.851874 2.748046 3.473634 12 H 2.358548 3.485282 3.822949 3.767080 4.299749 13 H 3.791960 2.795679 3.247560 2.558116 3.752262 14 H 3.165097 2.779437 2.656388 3.044530 3.798332 15 H 2.095492 4.872216 5.438080 5.345129 5.253778 16 O 2.900203 4.952315 5.665520 5.255920 5.312002 17 H 3.436604 5.583568 6.352219 5.917618 5.791408 18 N 3.068520 2.504424 3.470523 2.779754 2.678266 19 O 3.277209 3.048426 3.959988 3.570092 2.718895 20 H 2.573605 2.870280 3.573197 3.652863 2.582782 21 H 4.055225 2.588170 3.652064 2.473926 2.728515 11 12 13 14 15 11 C 0.000000 12 H 1.090392 0.000000 13 H 1.093471 1.779949 0.000000 14 H 1.091951 1.770779 1.770501 0.000000 15 H 3.281913 2.430948 3.863271 4.065863 0.000000 16 O 3.430269 2.676926 3.746837 4.370087 0.983916 17 H 4.321244 3.612848 4.628974 5.271519 1.547462 18 N 2.499260 2.760118 2.686481 3.469172 3.019870 19 O 3.660970 3.847585 4.022875 4.505907 3.449205 20 H 3.461831 3.628969 4.072767 4.143656 3.304299 21 H 2.926522 3.362847 2.736864 3.879233 3.864686 16 17 18 19 20 16 O 0.000000 17 H 0.958908 0.000000 18 N 2.781452 3.250748 0.000000 19 O 3.329747 3.466065 1.389369 0.000000 20 H 3.474967 3.697089 1.815307 1.003186 0.000000 21 H 3.445776 3.879368 1.017459 1.963047 2.621721 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0725164 1.2958230 1.1184573 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.4036665521 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.3897219976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770771090 A.U. after 8 cycles Convg = 0.7627D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241791 -0.000081164 -0.000051623 2 8 -0.000510902 0.000028445 -0.000104565 3 1 -0.000036675 0.000004255 0.000040391 4 8 0.000274116 0.000092049 -0.000321039 5 1 0.000019785 0.000005990 -0.000023804 6 1 0.000019799 -0.000000155 -0.000017387 7 6 -0.000260541 -0.000135067 0.000297253 8 1 -0.000028249 -0.000013195 0.000023731 9 1 -0.000005598 -0.000019272 0.000035215 10 1 -0.000038320 -0.000005571 0.000032829 11 6 0.000028135 -0.000029376 -0.000153261 12 1 0.000006763 0.000000239 -0.000036890 13 1 0.000018401 -0.000003054 0.000001216 14 1 0.000001490 -0.000005702 -0.000006173 15 1 0.000007387 0.000024765 0.000030803 16 8 0.000198803 0.000218423 0.000607364 17 1 -0.000025972 0.000026778 0.000025730 18 7 -0.000223834 0.000159908 -0.000037358 19 8 0.000809907 -0.000259034 -0.000297302 20 1 0.000027380 -0.000038055 -0.000001291 21 1 -0.000040082 0.000028792 -0.000043839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809907 RMS 0.000182309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 3.32647 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958179 -0.450767 0.063899 2 8 0 -0.398589 -0.578325 -1.128927 3 1 0 0.464235 1.009629 0.916572 4 8 0 2.163020 -1.052387 -0.963386 5 1 0 2.292818 -1.961000 -0.687110 6 1 0 1.173925 -0.942582 -1.077756 7 6 0 -2.485329 -0.398113 0.015212 8 1 0 -2.841950 -1.352651 -0.375908 9 1 0 -2.934571 -0.234697 0.998574 10 1 0 -2.806252 0.392712 -0.666065 11 6 0 -0.439948 -1.375205 1.161769 12 1 0 0.650297 -1.377314 1.179597 13 1 0 -0.814939 -1.088533 2.148128 14 1 0 -0.784315 -2.388939 0.946979 15 1 0 2.353620 0.115311 0.297005 16 8 0 2.223077 0.782820 1.007747 17 1 0 2.695333 1.564832 0.716262 18 7 0 -0.509045 1.046820 0.546366 19 8 0 -0.496557 1.833636 -0.598548 20 1 0 -0.388759 1.090699 -1.264357 21 1 0 -1.150968 1.465759 1.215431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323724 0.000000 3 H 2.209767 2.729492 0.000000 4 O 3.340530 2.610360 3.266806 0.000000 5 H 3.662485 3.057885 3.839290 0.958516 0.000000 6 H 2.468020 1.614962 2.879606 1.001722 1.562593 7 C 1.528833 2.386633 3.390297 4.795089 5.076077 8 H 2.134343 2.671447 4.264004 5.048268 5.180036 9 H 2.196914 3.327994 3.620353 5.522983 5.757364 10 H 2.158629 2.637043 3.685297 5.183664 5.616130 11 C 1.525931 2.425698 2.562246 3.375787 3.351047 12 H 2.165748 2.658538 2.408589 2.643159 2.554048 13 H 2.184325 3.342566 2.748691 4.307095 4.296269 14 H 2.136954 2.781455 3.620783 3.758012 3.510289 15 H 3.367907 3.176329 2.180239 1.728709 2.298532 16 O 3.540194 3.645712 1.775747 2.693874 3.225825 17 H 4.223312 4.191682 2.307850 3.155061 3.816145 18 N 1.636234 2.336644 1.041974 3.718327 4.291722 19 O 2.422896 2.471529 1.974259 3.941521 4.710384 20 H 2.112965 1.674539 2.343208 3.345890 4.103283 21 H 2.244163 3.200058 1.704774 4.697959 5.217471 6 7 8 9 10 6 H 0.000000 7 C 3.857612 0.000000 8 H 4.097316 1.091466 0.000000 9 H 4.657466 1.093400 1.774148 0.000000 10 H 4.218330 1.092032 1.769678 1.783572 0.000000 11 C 2.794140 2.540253 2.852117 2.747824 3.473600 12 H 2.357715 3.485222 3.823086 3.766911 4.299673 13 H 3.792520 2.795749 3.247967 2.557998 3.752212 14 H 3.166418 2.779393 2.656649 3.044178 3.798384 15 H 2.097805 4.874263 5.440742 5.345996 5.256304 16 O 2.902939 4.954676 5.668265 5.257067 5.314882 17 H 3.438068 5.584253 6.353428 5.917248 5.792420 18 N 3.070486 2.505126 3.471383 2.780280 2.678620 19 O 3.275292 3.051658 3.962683 3.573893 2.723143 20 H 2.571194 2.872188 3.574556 3.654954 2.586390 21 H 4.057579 2.587482 3.651742 2.473827 2.726064 11 12 13 14 15 11 C 0.000000 12 H 1.090392 0.000000 13 H 1.093483 1.779989 0.000000 14 H 1.091962 1.770765 1.770524 0.000000 15 H 3.282297 2.430681 3.862080 4.066986 0.000000 16 O 3.431107 2.677564 3.745927 4.371288 0.983749 17 H 4.321143 3.612904 4.627374 5.271953 1.547144 18 N 2.499940 2.760703 2.686810 3.469972 3.020719 19 O 3.660407 3.845422 4.023017 4.505730 3.446472 20 H 3.459681 3.625416 4.071332 4.141782 3.303011 21 H 2.929079 3.365844 2.739936 3.881392 3.866439 16 17 18 19 20 16 O 0.000000 17 H 0.958923 0.000000 18 N 2.783354 3.250421 0.000000 19 O 3.328785 3.462534 1.389267 0.000000 20 H 3.475476 3.695846 1.815244 1.003433 0.000000 21 H 3.448727 3.879821 1.017459 1.963188 2.621256 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0715637 1.2947202 1.1178980 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.3016174550 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.2876748158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00702 SCF Done: E(RwB97XD) = -477.770788013 A.U. after 8 cycles Convg = 0.6828D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206799 -0.000076719 -0.000041177 2 8 -0.000455659 -0.000015901 -0.000105759 3 1 -0.000035676 0.000002222 0.000032801 4 8 0.000190317 0.000157248 -0.000271969 5 1 0.000017473 0.000009105 -0.000023095 6 1 0.000012905 0.000001622 -0.000015809 7 6 -0.000219900 -0.000101092 0.000260878 8 1 -0.000024236 -0.000007641 0.000024699 9 1 -0.000001093 -0.000013063 0.000029452 10 1 -0.000031576 -0.000007231 0.000030951 11 6 0.000026197 -0.000033488 -0.000130153 12 1 0.000001904 -0.000001036 -0.000032139 13 1 0.000021118 -0.000001542 -0.000005616 14 1 -0.000000557 -0.000003842 -0.000002509 15 1 0.000007386 0.000022783 0.000027883 16 8 0.000142151 0.000180464 0.000550272 17 1 -0.000024479 0.000019450 0.000026982 18 7 -0.000158800 0.000117556 -0.000050976 19 8 0.000744563 -0.000237885 -0.000264273 20 1 0.000023231 -0.000034535 0.000001117 21 1 -0.000028468 0.000023526 -0.000041560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744563 RMS 0.000161596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 3.37268 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959342 -0.451229 0.063653 2 8 0 -0.400580 -0.578482 -1.129408 3 1 0 0.462351 1.009743 0.918884 4 8 0 2.163716 -1.051523 -0.964543 5 1 0 2.293984 -1.960233 -0.688782 6 1 0 1.174850 -0.942421 -1.078803 7 6 0 -2.486566 -0.398647 0.016728 8 1 0 -2.843644 -1.353128 -0.374140 9 1 0 -2.934622 -0.235437 1.000654 10 1 0 -2.808352 0.392301 -0.664028 11 6 0 -0.439794 -1.375418 1.161023 12 1 0 0.650468 -1.377521 1.177377 13 1 0 -0.813475 -1.088560 2.147827 14 1 0 -0.784440 -2.389200 0.946870 15 1 0 2.354077 0.116865 0.298861 16 8 0 2.223605 0.783542 1.010185 17 1 0 2.693900 1.566522 0.718099 18 7 0 -0.509743 1.047314 0.546068 19 8 0 -0.493265 1.832596 -0.599727 20 1 0 -0.387092 1.088192 -1.264500 21 1 0 -1.153145 1.467457 1.212949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323557 0.000000 3 H 2.210672 2.731777 0.000000 4 O 3.342310 2.612769 3.269672 0.000000 5 H 3.664340 3.060076 3.841905 0.958524 0.000000 6 H 2.470071 1.617711 2.882595 1.001407 1.562216 7 C 1.528849 2.386904 3.390216 4.797319 5.078382 8 H 2.134403 2.671904 4.264349 5.051058 5.182933 9 H 2.196877 3.328095 3.618921 5.524586 5.759118 10 H 2.158680 2.637492 3.685694 5.186173 5.618618 11 C 1.525870 2.425433 2.561541 3.376567 3.352213 12 H 2.165615 2.657898 2.408576 2.642728 2.554065 13 H 2.184319 3.342294 2.746072 4.307190 4.296797 14 H 2.136913 2.781543 3.620510 3.759588 3.512274 15 H 3.369986 3.179873 2.181808 1.731346 2.300736 16 O 3.542843 3.649563 1.778066 2.696405 3.227963 17 H 4.224429 4.194059 2.308707 3.156983 3.818017 18 N 1.637222 2.337167 1.041811 3.719469 4.293144 19 O 2.423459 2.470313 1.973947 3.938373 4.707679 20 H 2.112173 1.672194 2.344114 3.342900 4.100307 21 H 2.244949 3.199821 1.704642 4.699819 5.219994 6 7 8 9 10 6 H 0.000000 7 C 3.860291 0.000000 8 H 4.100429 1.091474 0.000000 9 H 4.659584 1.093390 1.774139 0.000000 10 H 4.221305 1.092050 1.769690 1.783582 0.000000 11 C 2.794885 2.540231 2.852318 2.747625 3.473573 12 H 2.356827 3.485152 3.823168 3.766757 4.299590 13 H 3.792879 2.795853 3.248368 2.557946 3.752200 14 H 3.167860 2.779335 2.656847 3.043825 3.798416 15 H 2.100148 4.876185 5.443355 5.346679 5.258678 16 O 2.905634 4.956838 5.670867 5.257920 5.317579 17 H 3.439647 5.584894 6.354662 5.916684 5.793431 18 N 3.071987 2.505760 3.472175 2.780672 2.678988 19 O 3.273048 3.054785 3.965351 3.577458 2.727308 20 H 2.568567 2.874026 3.575952 3.656887 2.589851 21 H 4.059458 2.586755 3.651348 2.473576 2.723731 11 12 13 14 15 11 C 0.000000 12 H 1.090387 0.000000 13 H 1.093483 1.780000 0.000000 14 H 1.091969 1.770760 1.770538 0.000000 15 H 3.282674 2.430486 3.860714 4.068239 0.000000 16 O 3.431845 2.678228 3.744710 4.372487 0.983597 17 H 4.321022 3.613023 4.625501 5.272469 1.546850 18 N 2.500539 2.761243 2.686976 3.470696 3.021310 19 O 3.659844 3.843315 4.023026 4.505586 3.443625 20 H 3.457646 3.622020 4.069892 4.140085 3.301755 21 H 2.931468 3.368706 2.742735 3.883368 3.867850 16 17 18 19 20 16 O 0.000000 17 H 0.958931 0.000000 18 N 2.784991 3.250000 0.000000 19 O 3.327720 3.459116 1.389167 0.000000 20 H 3.476024 3.694863 1.815178 1.003659 0.000000 21 H 3.451274 3.880006 1.017456 1.963304 2.620769 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0707397 1.2937084 1.1174625 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.2117863355 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.1978450706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770802983 A.U. after 8 cycles Convg = 0.6771D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173546 -0.000072828 -0.000037547 2 8 -0.000406683 -0.000048726 -0.000102231 3 1 -0.000027946 -0.000000397 0.000026864 4 8 0.000118359 0.000215819 -0.000226535 5 1 0.000015034 0.000012347 -0.000022770 6 1 0.000008320 0.000003696 -0.000013807 7 6 -0.000182587 -0.000072243 0.000232143 8 1 -0.000021890 -0.000005441 0.000023662 9 1 0.000000136 -0.000007837 0.000025967 10 1 -0.000025364 -0.000005208 0.000026224 11 6 0.000023482 -0.000036050 -0.000110690 12 1 0.000001504 -0.000003666 -0.000028750 13 1 0.000019753 -0.000000365 -0.000004825 14 1 -0.000002660 -0.000002987 -0.000000306 15 1 0.000005068 0.000019659 0.000023680 16 8 0.000094302 0.000140974 0.000498245 17 1 -0.000020499 0.000017117 0.000027035 18 7 -0.000105372 0.000082715 -0.000061389 19 8 0.000681243 -0.000226181 -0.000238283 20 1 0.000020906 -0.000029755 -0.000000019 21 1 -0.000021561 0.000019356 -0.000036666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681243 RMS 0.000144601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 3.41889 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960431 -0.451718 0.063408 2 8 0 -0.402566 -0.578808 -1.129927 3 1 0 0.460736 1.009680 0.920997 4 8 0 2.164164 -1.050273 -0.965614 5 1 0 2.295124 -1.959127 -0.690634 6 1 0 1.175466 -0.942058 -1.079814 7 6 0 -2.487713 -0.399055 0.018234 8 1 0 -2.845357 -1.353483 -0.372270 9 1 0 -2.934577 -0.235884 1.002699 10 1 0 -2.810255 0.391976 -0.662093 11 6 0 -0.439649 -1.375674 1.160317 12 1 0 0.650630 -1.377929 1.175157 13 1 0 -0.811942 -1.088504 2.147556 14 1 0 -0.784739 -2.389464 0.946889 15 1 0 2.354398 0.118380 0.300646 16 8 0 2.223983 0.784160 1.012645 17 1 0 2.692528 1.568071 0.720219 18 7 0 -0.510232 1.047672 0.545691 19 8 0 -0.489903 1.831491 -0.600926 20 1 0 -0.385419 1.085715 -1.264737 21 1 0 -1.154995 1.469019 1.210490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323410 0.000000 3 H 2.211528 2.734021 0.000000 4 O 3.343688 2.614838 3.271754 0.000000 5 H 3.665993 3.061992 3.843976 0.958531 0.000000 6 H 2.471730 1.620077 2.885024 1.001136 1.561898 7 C 1.528857 2.387137 3.390113 4.799166 5.080537 8 H 2.134465 2.672338 4.264660 5.053641 5.185818 9 H 2.196840 3.328178 3.617493 5.525816 5.760792 10 H 2.158707 2.637850 3.686070 5.188163 5.620800 11 C 1.525817 2.425198 2.560836 3.377174 3.353419 12 H 2.165495 2.657297 2.408596 2.642167 2.554081 13 H 2.184312 3.342046 2.743453 4.307029 4.297345 14 H 2.136882 2.781672 3.620229 3.761267 3.514574 15 H 3.371853 3.183311 2.182936 1.733596 2.302648 16 O 3.545270 3.653362 1.779972 2.698560 3.229836 17 H 4.225525 4.196634 2.309331 3.158627 3.819629 18 N 1.638122 2.337674 1.041670 3.719919 4.294108 19 O 2.424001 2.469213 1.973660 3.934670 4.704595 20 H 2.111471 1.670062 2.345036 3.339504 4.097069 21 H 2.245636 3.199577 1.704518 4.700965 5.222048 6 7 8 9 10 6 H 0.000000 7 C 3.862570 0.000000 8 H 4.103280 1.091483 0.000000 9 H 4.661330 1.093382 1.774128 0.000000 10 H 4.223755 1.092066 1.769705 1.783591 0.000000 11 C 2.795497 2.540218 2.852498 2.747478 3.473548 12 H 2.355914 3.485092 3.823226 3.766659 4.299509 13 H 3.793041 2.795990 3.248771 2.557975 3.752226 14 H 3.169371 2.779254 2.656989 3.043490 3.798414 15 H 2.102399 4.877862 5.445792 5.347116 5.260738 16 O 2.908195 4.958723 5.673245 5.258453 5.319972 17 H 3.441271 5.585451 6.355877 5.915941 5.794359 18 N 3.072925 2.506324 3.472896 2.780975 2.679325 19 O 3.270377 3.057767 3.967935 3.580794 2.731296 20 H 2.565623 2.875795 3.577356 3.658702 2.593122 21 H 4.060768 2.585984 3.650886 2.473214 2.721484 11 12 13 14 15 11 C 0.000000 12 H 1.090382 0.000000 13 H 1.093486 1.780012 0.000000 14 H 1.091975 1.770761 1.770547 0.000000 15 H 3.282976 2.430337 3.859192 4.069533 0.000000 16 O 3.432437 2.678894 3.743225 4.373627 0.983470 17 H 4.320862 3.613202 4.623418 5.273030 1.546602 18 N 2.501070 2.761768 2.687052 3.471342 3.021545 19 O 3.659291 3.841310 4.022964 4.505455 3.440586 20 H 3.455758 3.618843 4.068525 4.138553 3.300418 21 H 2.933686 3.371445 2.745306 3.885160 3.868835 16 17 18 19 20 16 O 0.000000 17 H 0.958939 0.000000 18 N 2.786290 3.249453 0.000000 19 O 3.326513 3.455818 1.389070 0.000000 20 H 3.476548 3.694114 1.815124 1.003865 0.000000 21 H 3.453356 3.879898 1.017453 1.963405 2.620290 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0701055 1.2928236 1.1171908 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.1385971549 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.1246564922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770816398 A.U. after 8 cycles Convg = 0.6441D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145309 -0.000068743 -0.000033418 2 8 -0.000363048 -0.000075404 -0.000098123 3 1 -0.000021254 -0.000001807 0.000021569 4 8 0.000059546 0.000262657 -0.000189544 5 1 0.000012799 0.000016024 -0.000022531 6 1 0.000005078 0.000005381 -0.000011703 7 6 -0.000150710 -0.000046339 0.000206097 8 1 -0.000019256 -0.000002960 0.000022335 9 1 0.000001553 -0.000003619 0.000022680 10 1 -0.000020816 -0.000003657 0.000022126 11 6 0.000019242 -0.000037884 -0.000093298 12 1 0.000000510 -0.000005753 -0.000025791 13 1 0.000018630 0.000000624 -0.000004423 14 1 -0.000004084 -0.000002764 0.000001249 15 1 0.000002639 0.000017876 0.000021033 16 8 0.000058824 0.000106234 0.000452462 17 1 -0.000017001 0.000014997 0.000027455 18 7 -0.000061050 0.000050807 -0.000066269 19 8 0.000620647 -0.000215485 -0.000218576 20 1 0.000018616 -0.000025900 -0.000000601 21 1 -0.000015557 0.000015715 -0.000032729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620647 RMS 0.000130934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 3.46509 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961435 -0.452226 0.063170 2 8 0 -0.404525 -0.579301 -1.130473 3 1 0 0.459408 1.009459 0.922883 4 8 0 2.164367 -1.048657 -0.966608 5 1 0 2.296224 -1.957687 -0.692618 6 1 0 1.175780 -0.941499 -1.080781 7 6 0 -2.488757 -0.399323 0.019709 8 1 0 -2.847059 -1.353699 -0.370339 9 1 0 -2.934437 -0.236039 1.004683 10 1 0 -2.811950 0.391750 -0.660282 11 6 0 -0.439524 -1.375970 1.159658 12 1 0 0.650769 -1.378527 1.172969 13 1 0 -0.810371 -1.088372 2.147320 14 1 0 -0.785204 -2.389732 0.947029 15 1 0 2.354592 0.119866 0.302346 16 8 0 2.224232 0.784671 1.015120 17 1 0 2.691253 1.569477 0.722632 18 7 0 -0.510508 1.047886 0.545243 19 8 0 -0.486532 1.830328 -0.602138 20 1 0 -0.383776 1.083281 -1.265065 21 1 0 -1.156500 1.470425 1.208087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323284 0.000000 3 H 2.212335 2.736203 0.000000 4 O 3.344669 2.616553 3.273057 0.000000 5 H 3.667420 3.063610 3.845476 0.958537 0.000000 6 H 2.472994 1.622042 2.886882 1.000911 1.561635 7 C 1.528856 2.387328 3.389996 4.800627 5.082514 8 H 2.134517 2.672727 4.264934 5.055985 5.188644 9 H 2.196798 3.328239 3.616095 5.526676 5.762353 10 H 2.158723 2.638127 3.686429 5.189638 5.622663 11 C 1.525771 2.424996 2.560159 3.377631 3.354644 12 H 2.165384 2.656737 2.408659 2.641512 2.554087 13 H 2.184304 3.341824 2.740890 4.306645 4.297893 14 H 2.136865 2.781833 3.619965 3.763039 3.517144 15 H 3.373504 3.186617 2.183613 1.735475 2.304254 16 O 3.547478 3.657095 1.781471 2.700355 3.231421 17 H 4.226619 4.199415 2.309730 3.160026 3.820977 18 N 1.638923 2.338160 1.041550 3.719697 4.294591 19 O 2.424505 2.468233 1.973403 3.930479 4.701168 20 H 2.110849 1.668149 2.345960 3.335756 4.093602 21 H 2.246213 3.199328 1.704403 4.701407 5.223594 6 7 8 9 10 6 H 0.000000 7 C 3.864436 0.000000 8 H 4.105834 1.091490 0.000000 9 H 4.662694 1.093374 1.774115 0.000000 10 H 4.225679 1.092080 1.769715 1.783601 0.000000 11 C 2.795986 2.540212 2.852650 2.747372 3.473532 12 H 2.354999 3.485036 3.823247 3.766604 4.299432 13 H 3.793020 2.796158 3.249170 2.558075 3.752294 14 H 3.170939 2.779162 2.657079 3.043176 3.798394 15 H 2.104550 4.879290 5.448034 5.347315 5.262483 16 O 2.910620 4.960338 5.675396 5.258691 5.322075 17 H 3.442957 5.585945 6.357079 5.915052 5.795234 18 N 3.073300 2.506805 3.473525 2.781184 2.679635 19 O 3.267324 3.060546 3.970371 3.583851 2.735042 20 H 2.562402 2.877448 3.578711 3.660361 2.596152 21 H 4.061504 2.585172 3.650355 2.472743 2.719349 11 12 13 14 15 11 C 0.000000 12 H 1.090378 0.000000 13 H 1.093488 1.780022 0.000000 14 H 1.091980 1.770764 1.770557 0.000000 15 H 3.283229 2.430263 3.857558 4.070875 0.000000 16 O 3.432908 2.679576 3.741521 4.374721 0.983365 17 H 4.320696 3.613462 4.621176 5.273656 1.546400 18 N 2.501524 2.762261 2.687037 3.471903 3.021427 19 O 3.658754 3.839429 4.022835 4.505334 3.437406 20 H 3.454027 3.615908 4.067239 4.137188 3.299031 21 H 2.935705 3.374016 2.747619 3.886750 3.869385 16 17 18 19 20 16 O 0.000000 17 H 0.958946 0.000000 18 N 2.787269 3.248815 0.000000 19 O 3.325231 3.452736 1.388983 0.000000 20 H 3.477084 3.693661 1.815084 1.004048 0.000000 21 H 3.454973 3.879521 1.017451 1.963491 2.619821 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0696578 1.2920597 1.1170772 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.0817713763 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.0678306002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770828592 A.U. after 8 cycles Convg = 0.6039D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122832 -0.000064997 -0.000030149 2 8 -0.000324893 -0.000095309 -0.000091876 3 1 -0.000015632 -0.000002616 0.000017147 4 8 0.000015038 0.000300202 -0.000159318 5 1 0.000011283 0.000019126 -0.000022354 6 1 0.000002828 0.000007041 -0.000009701 7 6 -0.000124718 -0.000025211 0.000183278 8 1 -0.000017757 -0.000001310 0.000020962 9 1 0.000002293 -0.000000387 0.000019916 10 1 -0.000016895 -0.000001942 0.000018760 11 6 0.000014226 -0.000040270 -0.000078169 12 1 -0.000000439 -0.000007675 -0.000022890 13 1 0.000017500 0.000001132 -0.000004172 14 1 -0.000005580 -0.000002277 0.000002522 15 1 0.000001307 0.000016165 0.000018591 16 8 0.000032702 0.000076172 0.000413170 17 1 -0.000013875 0.000012393 0.000027218 18 7 -0.000024986 0.000025852 -0.000070461 19 8 0.000564488 -0.000206268 -0.000201949 20 1 0.000016373 -0.000022664 -0.000001682 21 1 -0.000010431 0.000012844 -0.000028844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564488 RMS 0.000120224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04620 NET REACTION COORDINATE UP TO THIS POINT = 3.51129 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962357 -0.452750 0.062943 2 8 0 -0.406434 -0.579944 -1.131028 3 1 0 0.458373 1.009096 0.924520 4 8 0 2.164363 -1.046691 -0.967523 5 1 0 2.297309 -1.955932 -0.694742 6 1 0 1.175830 -0.940743 -1.081685 7 6 0 -2.489703 -0.399455 0.021137 8 1 0 -2.848755 -1.353773 -0.368380 9 1 0 -2.934221 -0.235926 1.006589 10 1 0 -2.813437 0.391636 -0.658597 11 6 0 -0.439439 -1.376311 1.159054 12 1 0 0.650867 -1.379334 1.170835 13 1 0 -0.808789 -1.088173 2.147123 14 1 0 -0.785866 -2.390003 0.947287 15 1 0 2.354681 0.121279 0.303960 16 8 0 2.224373 0.785062 1.017582 17 1 0 2.690105 1.570705 0.725269 18 7 0 -0.510580 1.047970 0.544731 19 8 0 -0.483203 1.829119 -0.603359 20 1 0 -0.382197 1.080906 -1.265483 21 1 0 -1.157649 1.471683 1.205769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323177 0.000000 3 H 2.213094 2.738287 0.000000 4 O 3.345296 2.617935 3.273605 0.000000 5 H 3.668660 3.064949 3.846438 0.958542 0.000000 6 H 2.473895 1.623629 2.888162 1.000727 1.561425 7 C 1.528847 2.387482 3.389878 4.801739 5.084348 8 H 2.134567 2.673083 4.265189 5.058124 5.191443 9 H 2.196754 3.328282 3.614763 5.527207 5.763841 10 H 2.158728 2.638337 3.686768 5.190637 5.624243 11 C 1.525735 2.424823 2.559539 3.377982 3.355937 12 H 2.165288 2.656215 2.408801 2.640814 2.554137 13 H 2.184297 3.341626 2.738430 4.306086 4.298494 14 H 2.136858 2.782027 3.619741 3.764948 3.520035 15 H 3.374958 3.189774 2.183872 1.736964 2.305537 16 O 3.549474 3.660726 1.782585 2.701770 3.232711 17 H 4.227709 4.202342 2.309920 3.161125 3.822027 18 N 1.639629 2.338615 1.041452 3.718849 4.294644 19 O 2.424969 2.467370 1.973175 3.925877 4.697469 20 H 2.110309 1.666460 2.346877 3.331729 4.089974 21 H 2.246694 3.199081 1.704293 4.701188 5.224675 6 7 8 9 10 6 H 0.000000 7 C 3.865921 0.000000 8 H 4.108124 1.091496 0.000000 9 H 4.663709 1.093368 1.774099 0.000000 10 H 4.227114 1.092093 1.769725 1.783610 0.000000 11 C 2.796377 2.540214 2.852782 2.747301 3.473523 12 H 2.354102 3.484989 3.823243 3.766592 4.299367 13 H 3.792843 2.796359 3.249579 2.558243 3.752401 14 H 3.172591 2.779046 2.657115 3.042860 3.798345 15 H 2.106559 4.880493 5.450097 5.347314 5.263938 16 O 2.912863 4.961703 5.677335 5.258672 5.323898 17 H 3.444631 5.586389 6.358271 5.914059 5.796055 18 N 3.073140 2.507214 3.474076 2.781319 2.679911 19 O 3.263943 3.063100 3.972638 3.586618 2.738502 20 H 2.558964 2.878966 3.579995 3.661855 2.598909 21 H 4.061696 2.584353 3.649793 2.472208 2.717351 11 12 13 14 15 11 C 0.000000 12 H 1.090373 0.000000 13 H 1.093492 1.780031 0.000000 14 H 1.091984 1.770770 1.770564 0.000000 15 H 3.283453 2.430287 3.855848 4.072277 0.000000 16 O 3.433284 2.680302 3.739645 4.375788 0.983283 17 H 4.320546 3.613828 4.618827 5.274360 1.546237 18 N 2.501918 2.762747 2.686949 3.472390 3.021001 19 O 3.658250 3.837714 4.022655 4.505230 3.434171 20 H 3.452473 3.613260 4.066051 4.136001 3.297656 21 H 2.937530 3.376426 2.749676 3.888143 3.869536 16 17 18 19 20 16 O 0.000000 17 H 0.958952 0.000000 18 N 2.787952 3.248112 0.000000 19 O 3.323925 3.449915 1.388904 0.000000 20 H 3.477660 3.693513 1.815060 1.004208 0.000000 21 H 3.456145 3.878904 1.017449 1.963563 2.619374 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0693977 1.2914005 1.1171050 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.0399530554 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 463.0260115775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770839847 A.U. after 8 cycles Convg = 0.5634D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103002 -0.000061170 -0.000025309 2 8 -0.000293093 -0.000109982 -0.000085906 3 1 -0.000010257 -0.000002843 0.000013670 4 8 -0.000016518 0.000327159 -0.000136035 5 1 0.000010351 0.000021846 -0.000022489 6 1 0.000001848 0.000007730 -0.000008441 7 6 -0.000104913 -0.000007956 0.000163820 8 1 -0.000016033 0.000000594 0.000019556 9 1 0.000002643 0.000001964 0.000017604 10 1 -0.000013476 -0.000000486 0.000016119 11 6 0.000007877 -0.000042188 -0.000065922 12 1 -0.000001580 -0.000009103 -0.000021021 13 1 0.000016125 0.000001508 -0.000003737 14 1 -0.000006879 -0.000001674 0.000003516 15 1 0.000000283 0.000014615 0.000016777 16 8 0.000014741 0.000050482 0.000380311 17 1 -0.000010616 0.000010867 0.000027352 18 7 0.000002588 0.000006114 -0.000073109 19 8 0.000512458 -0.000198136 -0.000189317 20 1 0.000014434 -0.000019756 -0.000002056 21 1 -0.000006983 0.000010416 -0.000025384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512458 RMS 0.000111800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04621 NET REACTION COORDINATE UP TO THIS POINT = 3.55751 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963198 -0.453279 0.062736 2 8 0 -0.408287 -0.580716 -1.131582 3 1 0 0.457612 1.008631 0.925913 4 8 0 2.164197 -1.044431 -0.968374 5 1 0 2.298419 -1.953911 -0.697005 6 1 0 1.175674 -0.939839 -1.082540 7 6 0 -2.490558 -0.399455 0.022514 8 1 0 -2.850424 -1.353699 -0.366445 9 1 0 -2.933953 -0.235591 1.008409 10 1 0 -2.814720 0.391651 -0.657018 11 6 0 -0.439402 -1.376691 1.158506 12 1 0 0.650912 -1.380337 1.168751 13 1 0 -0.807216 -1.087919 2.146967 14 1 0 -0.786725 -2.390269 0.947643 15 1 0 2.354695 0.122626 0.305487 16 8 0 2.224430 0.785334 1.020028 17 1 0 2.689141 1.571751 0.728155 18 7 0 -0.510471 1.047939 0.544167 19 8 0 -0.479964 1.827874 -0.604586 20 1 0 -0.380705 1.078593 -1.265978 21 1 0 -1.158477 1.472795 1.203549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323088 0.000000 3 H 2.213811 2.740273 0.000000 4 O 3.345632 2.619035 3.273503 0.000000 5 H 3.669776 3.066069 3.846959 0.958546 0.000000 6 H 2.474504 1.624902 2.888950 1.000576 1.561262 7 C 1.528837 2.387603 3.389770 4.802562 5.086094 8 H 2.134613 2.673382 4.265431 5.060078 5.194239 9 H 2.196716 3.328312 3.613531 5.527479 5.765308 10 H 2.158723 2.638490 3.687072 5.191233 5.625608 11 C 1.525701 2.424675 2.559003 3.378275 3.357346 12 H 2.165193 2.655717 2.409047 2.640108 2.554274 13 H 2.184290 3.341450 2.736108 4.305408 4.299197 14 H 2.136852 2.782243 3.619582 3.767008 3.523265 15 H 3.376242 3.192793 2.183772 1.738112 2.306548 16 O 3.551274 3.664249 1.783358 2.702853 3.233751 17 H 4.228842 4.205448 2.309963 3.161990 3.822831 18 N 1.640242 2.339037 1.041375 3.717478 4.294354 19 O 2.425384 2.466610 1.972976 3.920978 4.693597 20 H 2.109837 1.664972 2.347777 3.327511 4.086260 21 H 2.247075 3.198833 1.704193 4.700409 5.225376 6 7 8 9 10 6 H 0.000000 7 C 3.867094 0.000000 8 H 4.110175 1.091502 0.000000 9 H 4.664447 1.093362 1.774082 0.000000 10 H 4.228141 1.092105 1.769733 1.783619 0.000000 11 C 2.796711 2.540218 2.852898 2.747257 3.473514 12 H 2.353237 3.484943 3.823205 3.766618 4.299301 13 H 3.792558 2.796592 3.250012 2.558474 3.752538 14 H 3.174335 2.778894 2.657096 3.042518 3.798261 15 H 2.108445 4.881508 5.451999 5.347169 5.265135 16 O 2.914945 4.962849 5.679077 5.258454 5.325459 17 H 3.446343 5.586847 6.359495 5.913054 5.796881 18 N 3.072543 2.507551 3.474544 2.781408 2.680135 19 O 3.260339 3.065409 3.974694 3.589108 2.741636 20 H 2.555393 2.880333 3.581162 3.663194 2.601375 21 H 4.061436 2.583525 3.649196 2.471633 2.715460 11 12 13 14 15 11 C 0.000000 12 H 1.090369 0.000000 13 H 1.093496 1.780043 0.000000 14 H 1.091987 1.770777 1.770569 0.000000 15 H 3.283683 2.430432 3.854108 4.073761 0.000000 16 O 3.433589 2.681084 3.737639 4.376843 0.983220 17 H 4.320450 3.614322 4.616425 5.275170 1.546113 18 N 2.502258 2.763231 2.686804 3.472806 3.020323 19 O 3.657782 3.836173 4.022435 4.505135 3.430947 20 H 3.451085 3.610884 4.064958 4.134970 3.296330 21 H 2.939161 3.378678 2.751486 3.889338 3.869348 16 17 18 19 20 16 O 0.000000 17 H 0.958956 0.000000 18 N 2.788385 3.247422 0.000000 19 O 3.322651 3.447466 1.388835 0.000000 20 H 3.478298 3.693741 1.815049 1.004347 0.000000 21 H 3.456927 3.878138 1.017447 1.963622 2.618948 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0693024 1.2908220 1.1172492 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 463.0107028456 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9967602944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770850368 A.U. after 8 cycles Convg = 0.5249D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089529 -0.000057909 -0.000022181 2 8 -0.000264914 -0.000119930 -0.000078812 3 1 -0.000006235 -0.000003268 0.000010736 4 8 -0.000036279 0.000344675 -0.000119086 5 1 0.000009404 0.000024240 -0.000022631 6 1 0.000000557 0.000008554 -0.000007439 7 6 -0.000089039 0.000006324 0.000147567 8 1 -0.000014772 0.000001916 0.000018075 9 1 0.000003007 0.000003753 0.000015651 10 1 -0.000011395 0.000000862 0.000013996 11 6 0.000002091 -0.000044570 -0.000055025 12 1 -0.000002417 -0.000010780 -0.000018702 13 1 0.000015160 0.000001876 -0.000003762 14 1 -0.000007890 -0.000001203 0.000004284 15 1 -0.000000576 0.000013598 0.000015049 16 8 0.000003131 0.000028715 0.000354008 17 1 -0.000007735 0.000009851 0.000027063 18 7 0.000023111 -0.000008784 -0.000074959 19 8 0.000465683 -0.000189175 -0.000178981 20 1 0.000012685 -0.000017767 -0.000002646 21 1 -0.000004049 0.000009019 -0.000022205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465683 RMS 0.000104999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 3.60373 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963973 -0.453810 0.062545 2 8 0 -0.410073 -0.581594 -1.132124 3 1 0 0.457092 1.008080 0.927074 4 8 0 2.163912 -1.041926 -0.969180 5 1 0 2.299544 -1.951664 -0.699371 6 1 0 1.175358 -0.938796 -1.083350 7 6 0 -2.491336 -0.399336 0.023835 8 1 0 -2.852073 -1.353492 -0.364547 9 1 0 -2.933642 -0.235069 1.010147 10 1 0 -2.815837 0.391784 -0.655537 11 6 0 -0.439422 -1.377111 1.158013 12 1 0 0.650898 -1.381530 1.166739 13 1 0 -0.805673 -1.087619 2.146849 14 1 0 -0.787776 -2.390533 0.948091 15 1 0 2.354654 0.123913 0.306927 16 8 0 2.224431 0.785496 1.022455 17 1 0 2.688331 1.572638 0.731235 18 7 0 -0.510211 1.047813 0.543558 19 8 0 -0.476836 1.826608 -0.605816 20 1 0 -0.379308 1.076351 -1.266541 21 1 0 -1.159012 1.473789 1.201434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323014 0.000000 3 H 2.214488 2.742140 0.000000 4 O 3.345743 2.619896 3.272849 0.000000 5 H 3.670780 3.066984 3.847082 0.958549 0.000000 6 H 2.474878 1.625904 2.889297 1.000455 1.561133 7 C 1.528825 2.387701 3.389674 4.803159 5.087758 8 H 2.134656 2.673643 4.265663 5.061893 5.197026 9 H 2.196678 3.328333 3.612395 5.527550 5.766748 10 H 2.158720 2.638617 3.687349 5.191512 5.626793 11 C 1.525676 2.424548 2.558555 3.378557 3.358858 12 H 2.165113 2.655245 2.409406 2.639449 2.554497 13 H 2.184284 3.341290 2.733931 4.304667 4.299990 14 H 2.136851 2.782484 3.619490 3.769235 3.526795 15 H 3.377391 3.195673 2.183364 1.738969 2.307313 16 O 3.552918 3.667663 1.783852 2.703654 3.234559 17 H 4.230008 4.208673 2.309872 3.162653 3.823415 18 N 1.640776 2.339424 1.041315 3.715686 4.293770 19 O 2.425761 2.465946 1.972806 3.915874 4.689603 20 H 2.109430 1.663669 2.348653 3.323174 4.082500 21 H 2.247386 3.198593 1.704098 4.699171 5.225744 6 7 8 9 10 6 H 0.000000 7 C 3.868012 0.000000 8 H 4.112037 1.091506 0.000000 9 H 4.664958 1.093357 1.774065 0.000000 10 H 4.228841 1.092116 1.769740 1.783627 0.000000 11 C 2.797024 2.540228 2.853004 2.747227 3.473514 12 H 2.352439 3.484907 3.823144 3.766673 4.299254 13 H 3.792204 2.796853 3.250470 2.558747 3.752701 14 H 3.176190 2.778711 2.657027 3.042141 3.798150 15 H 2.110204 4.882372 5.453770 5.346912 5.266125 16 O 2.916873 4.963822 5.680663 5.258082 5.326816 17 H 3.448059 5.587312 6.360743 5.912037 5.797708 18 N 3.071577 2.507829 3.474944 2.781458 2.680320 19 O 3.256568 3.067490 3.976556 3.591343 2.744470 20 H 2.551737 2.881559 3.582219 3.664389 2.603580 21 H 4.060798 2.582716 3.648598 2.471051 2.713695 11 12 13 14 15 11 C 0.000000 12 H 1.090365 0.000000 13 H 1.093500 1.780056 0.000000 14 H 1.091990 1.770784 1.770573 0.000000 15 H 3.283943 2.430724 3.852374 4.075340 0.000000 16 O 3.433855 2.681944 3.735552 4.377908 0.983173 17 H 4.320417 3.614957 4.614000 5.276085 1.546022 18 N 2.502563 2.763736 2.686616 3.473171 3.019444 19 O 3.657363 3.834825 4.022190 4.505063 3.427770 20 H 3.449862 3.608789 4.063961 4.134093 3.295071 21 H 2.940633 3.380803 2.753083 3.890370 3.868871 16 17 18 19 20 16 O 0.000000 17 H 0.958961 0.000000 18 N 2.788623 3.246743 0.000000 19 O 3.321449 3.445358 1.388776 0.000000 20 H 3.479017 3.694296 1.815051 1.004467 0.000000 21 H 3.457379 3.877230 1.017447 1.963670 2.618548 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0693403 1.2903011 1.1174830 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9911096382 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9771657554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770860303 A.U. after 8 cycles Convg = 0.4921D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078532 -0.000054597 -0.000019454 2 8 -0.000242150 -0.000126020 -0.000072339 3 1 -0.000002952 -0.000003335 0.000008611 4 8 -0.000048152 0.000355456 -0.000107127 5 1 0.000009050 0.000025750 -0.000022688 6 1 -0.000000086 0.000009131 -0.000006617 7 6 -0.000076713 0.000017130 0.000133763 8 1 -0.000013677 0.000003194 0.000016781 9 1 0.000003205 0.000005051 0.000014011 10 1 -0.000008814 0.000001769 0.000012535 11 6 -0.000004015 -0.000044967 -0.000047010 12 1 -0.000003373 -0.000011844 -0.000017199 13 1 0.000014131 0.000001906 -0.000003335 14 1 -0.000009201 -0.000000828 0.000005117 15 1 -0.000000528 0.000012271 0.000014130 16 8 -0.000002664 0.000012196 0.000331655 17 1 -0.000006154 0.000007576 0.000027296 18 7 0.000038031 -0.000018843 -0.000075233 19 8 0.000423526 -0.000182189 -0.000170363 20 1 0.000011039 -0.000016226 -0.000002794 21 1 -0.000001972 0.000007419 -0.000019739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423526 RMS 0.000099377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04623 NET REACTION COORDINATE UP TO THIS POINT = 3.64995 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964691 -0.454340 0.062373 2 8 0 -0.411798 -0.582552 -1.132648 3 1 0 0.456775 1.007471 0.928033 4 8 0 2.163549 -1.039224 -0.969955 5 1 0 2.300707 -1.949241 -0.701855 6 1 0 1.174935 -0.937640 -1.084121 7 6 0 -2.492048 -0.399111 0.025101 8 1 0 -2.853701 -1.353160 -0.362703 9 1 0 -2.933304 -0.234390 1.011802 10 1 0 -2.816791 0.392034 -0.654141 11 6 0 -0.439503 -1.377559 1.157570 12 1 0 0.650820 -1.382903 1.164773 13 1 0 -0.804151 -1.087264 2.146769 14 1 0 -0.789029 -2.390785 0.948632 15 1 0 2.354600 0.125123 0.308315 16 8 0 2.224402 0.785552 1.024865 17 1 0 2.687683 1.573371 0.734476 18 7 0 -0.509828 1.047612 0.542918 19 8 0 -0.473837 1.825322 -0.607049 20 1 0 -0.378018 1.074159 -1.267155 21 1 0 -1.159306 1.474675 1.199419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322953 0.000000 3 H 2.215135 2.743902 0.000000 4 O 3.345695 2.620579 3.271757 0.000000 5 H 3.671729 3.067752 3.846916 0.958552 0.000000 6 H 2.475081 1.626704 2.889286 1.000355 1.561033 7 C 1.528810 2.387776 3.389589 4.803589 5.089388 8 H 2.134696 2.673863 4.265891 5.063607 5.199833 9 H 2.196641 3.328345 3.611354 5.527480 5.768207 10 H 2.158707 2.638708 3.687584 5.191535 5.627844 11 C 1.525652 2.424439 2.558196 3.378864 3.360511 12 H 2.165039 2.654782 2.409893 2.638851 2.554832 13 H 2.184279 3.341146 2.731880 4.303896 4.300908 14 H 2.136851 2.782757 3.619474 3.771659 3.530657 15 H 3.378454 3.198459 2.182733 1.739592 2.307886 16 O 3.554439 3.670985 1.784133 2.704223 3.235194 17 H 4.231214 4.212000 2.309688 3.163140 3.823819 18 N 1.641244 2.339779 1.041272 3.713572 4.292982 19 O 2.426092 2.465352 1.972662 3.910643 4.685553 20 H 2.109061 1.662506 2.349506 3.318777 4.078736 21 H 2.247632 3.198358 1.704009 4.697578 5.225872 6 7 8 9 10 6 H 0.000000 7 C 3.868741 0.000000 8 H 4.113759 1.091510 0.000000 9 H 4.665307 1.093352 1.774048 0.000000 10 H 4.229279 1.092125 1.769745 1.783634 0.000000 11 C 2.797342 2.540234 2.853100 2.747203 3.473508 12 H 2.351698 3.484871 3.823054 3.766753 4.299207 13 H 3.791810 2.797147 3.250970 2.559070 3.752885 14 H 3.178187 2.778480 2.656904 3.041701 3.797997 15 H 2.111860 4.883137 5.455454 5.346595 5.266958 16 O 2.918664 4.964661 5.682127 5.257603 5.327997 17 H 3.449765 5.587800 6.362022 5.911041 5.798539 18 N 3.070327 2.508054 3.475283 2.781478 2.680450 19 O 3.252692 3.069347 3.978216 3.593338 2.746993 20 H 2.548039 2.882633 3.583143 3.665438 2.605513 21 H 4.059865 2.581918 3.647992 2.470461 2.712021 11 12 13 14 15 11 C 0.000000 12 H 1.090360 0.000000 13 H 1.093505 1.780073 0.000000 14 H 1.091993 1.770793 1.770572 0.000000 15 H 3.284250 2.431158 3.850649 4.077033 0.000000 16 O 3.434101 2.682896 3.733395 4.379006 0.983139 17 H 4.320450 3.615732 4.611556 5.277113 1.545955 18 N 2.502838 2.764274 2.686384 3.473489 3.018438 19 O 3.656981 3.833656 4.021913 4.505002 3.424707 20 H 3.448768 3.606930 4.063031 4.133338 3.293930 21 H 2.941956 3.382826 2.754476 3.891244 3.868189 16 17 18 19 20 16 O 0.000000 17 H 0.958965 0.000000 18 N 2.788721 3.246105 0.000000 19 O 3.320355 3.443599 1.388724 0.000000 20 H 3.479834 3.695168 1.815060 1.004572 0.000000 21 H 3.457577 3.876240 1.017447 1.963708 2.618169 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0694925 1.2898141 1.1177834 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9789544190 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9650090911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770869747 A.U. after 8 cycles Convg = 0.4621D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 9.92D-11 1.52D-07 XBig12= 1.04D-01 6.67D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 9.92D-11 1.52D-07 XBig12= 1.52D-02 2.51D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 9.92D-11 1.52D-07 XBig12= 3.19D-04 4.16D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 9.92D-11 1.52D-07 XBig12= 2.66D-06 2.34D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 58 vectors produced by pass 4 Test12= 9.92D-11 1.52D-07 XBig12= 1.40D-08 1.54D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 9.92D-11 1.52D-07 XBig12= 7.68D-11 1.15D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 314 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053129 -0.000052359 -0.000020500 2 8 -0.000209129 -0.000124312 -0.000061970 3 1 0.000006458 -0.000005218 0.000007311 4 8 -0.000091639 0.000373714 -0.000086586 5 1 0.000005172 0.000029104 -0.000020743 6 1 -0.000001157 0.000011200 -0.000004833 7 6 -0.000050080 0.000027038 0.000123641 8 1 -0.000012201 0.000001964 0.000012700 9 1 0.000001319 0.000005125 0.000014173 10 1 -0.000006383 0.000006344 0.000007276 11 6 -0.000004549 -0.000050467 -0.000037124 12 1 0.000001070 -0.000014378 -0.000016229 13 1 0.000009717 0.000000101 0.000004477 14 1 -0.000008745 -0.000002182 0.000003098 15 1 -0.000008099 0.000009925 0.000011471 16 8 -0.000034377 -0.000011969 0.000299907 17 1 -0.000006131 0.000007930 0.000025451 18 7 0.000059705 -0.000023096 -0.000069829 19 8 0.000392053 -0.000182517 -0.000168458 20 1 0.000012097 -0.000012710 -0.000007287 21 1 -0.000001974 0.000006763 -0.000015944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392053 RMS 0.000094895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964630 -0.454335 0.062388 2 8 0 -0.411752 -0.582539 -1.132640 3 1 0 0.456857 1.007485 0.928020 4 8 0 2.163422 -1.039168 -0.969916 5 1 0 2.300550 -1.949164 -0.701753 6 1 0 1.174803 -0.937570 -1.084110 7 6 0 -2.491983 -0.399105 0.025090 8 1 0 -2.853616 -1.353139 -0.362777 9 1 0 -2.933285 -0.234431 1.011781 10 1 0 -2.816700 0.392068 -0.654144 11 6 0 -0.439470 -1.377593 1.157579 12 1 0 0.650855 -1.382941 1.164834 13 1 0 -0.804183 -1.087386 2.146786 14 1 0 -0.788959 -2.390813 0.948548 15 1 0 2.354399 0.125083 0.308250 16 8 0 2.224296 0.785520 1.024820 17 1 0 2.687555 1.573338 0.734385 18 7 0 -0.509773 1.047612 0.542926 19 8 0 -0.473807 1.825307 -0.607057 20 1 0 -0.377966 1.074170 -1.267172 21 1 0 -1.159259 1.474672 1.199422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322953 0.000000 3 H 2.215144 2.743898 0.000000 4 O 3.345503 2.620402 3.271593 0.000000 5 H 3.671489 3.067558 3.846705 0.958545 0.000000 6 H 2.474904 1.626517 2.889179 1.000365 1.561034 7 C 1.528805 2.387750 3.389607 4.803385 5.089141 8 H 2.134685 2.673802 4.265904 5.063384 5.199575 9 H 2.196658 3.328341 3.611431 5.527309 5.767975 10 H 2.158698 2.638672 3.687567 5.191315 5.627600 11 C 1.525662 2.424456 2.558261 3.378729 3.360285 12 H 2.165061 2.654838 2.409949 2.638787 2.554653 13 H 2.184310 3.341184 2.732050 4.303816 4.300721 14 H 2.136841 2.782712 3.619518 3.771472 3.530384 15 H 3.378185 3.198200 2.182526 1.739443 2.307705 16 O 3.554260 3.670826 1.783951 2.704101 3.235021 17 H 4.231016 4.211803 2.309480 3.162997 3.823648 18 N 1.641236 2.339770 1.041288 3.713397 4.292762 19 O 2.426073 2.465322 1.972670 3.910481 4.685366 20 H 2.109083 1.662505 2.349520 3.318615 4.078565 21 H 2.247619 3.198343 1.704040 4.697407 5.225648 6 7 8 9 10 6 H 0.000000 7 C 3.868538 0.000000 8 H 4.113536 1.091513 0.000000 9 H 4.665142 1.093355 1.774053 0.000000 10 H 4.229054 1.092133 1.769747 1.783648 0.000000 11 C 2.797261 2.540232 2.853101 2.747215 3.473509 12 H 2.351729 3.484878 3.823062 3.766771 4.299218 13 H 3.791770 2.797140 3.250955 2.559071 3.752894 14 H 3.178046 2.778482 2.656906 3.041729 3.797997 15 H 2.111716 4.882865 5.455166 5.346383 5.266664 16 O 2.918572 4.964482 5.681943 5.257482 5.327792 17 H 3.449638 5.587597 6.361809 5.910907 5.798296 18 N 3.070178 2.508047 3.475271 2.781523 2.680415 19 O 3.252535 3.069308 3.978151 3.593354 2.746915 20 H 2.547881 2.882629 3.583100 3.665477 2.605473 21 H 4.059714 2.581908 3.647989 2.470508 2.711982 11 12 13 14 15 11 C 0.000000 12 H 1.090362 0.000000 13 H 1.093511 1.780089 0.000000 14 H 1.091994 1.770776 1.770572 0.000000 15 H 3.284068 2.431036 3.850576 4.076814 0.000000 16 O 3.433996 2.682824 3.733399 4.378882 0.983146 17 H 4.320344 3.615663 4.611568 5.276979 1.545971 18 N 2.502871 2.764311 2.686496 3.473505 3.018214 19 O 3.657006 3.833708 4.022012 4.504986 3.424514 20 H 3.448818 3.607010 4.063138 4.133332 3.293712 21 H 2.941983 3.382848 2.754581 3.891276 3.867994 16 17 18 19 20 16 O 0.000000 17 H 0.958968 0.000000 18 N 2.788557 3.245913 0.000000 19 O 3.320232 3.443423 1.388727 0.000000 20 H 3.479700 3.694972 1.815085 1.004562 0.000000 21 H 3.457436 3.876077 1.017447 1.963710 2.618188 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0695391 1.2899103 1.1178621 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9873061027 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9733601891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770869769 A.U. after 5 cycles Convg = 0.5289D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074433 -0.000049753 -0.000008661 2 8 -0.000223853 -0.000134338 -0.000069891 3 1 -0.000008115 -0.000003279 0.000006343 4 8 -0.000044209 0.000363155 -0.000101459 5 1 0.000011506 0.000019671 -0.000021571 6 1 -0.000005033 0.000008432 -0.000007177 7 6 -0.000072490 0.000027387 0.000117615 8 1 -0.000012727 0.000005707 0.000016813 9 1 0.000005225 0.000006381 0.000011467 10 1 -0.000007326 -0.000000681 0.000014971 11 6 -0.000009750 -0.000046336 -0.000042170 12 1 -0.000005273 -0.000010214 -0.000014521 13 1 0.000015670 0.000003604 -0.000008549 14 1 -0.000011017 -0.000000233 0.000006147 15 1 0.000004266 0.000010335 0.000011435 16 8 -0.000002378 0.000004247 0.000317413 17 1 -0.000004358 0.000002963 0.000027946 18 7 0.000048726 -0.000030358 -0.000079889 19 8 0.000386177 -0.000163062 -0.000157680 20 1 0.000008416 -0.000020050 -0.000000845 21 1 0.000000977 0.000006424 -0.000017736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386177 RMS 0.000094709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0007528914 Magnitude of analytic gradient = 0.0007517259 Magnitude of difference = 0.0000665978 Angle between gradients (degrees)= 5.0730 Pt191 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04619 NET REACTION COORDINATE UP TO THIS POINT = 3.69615 # OF POINTS ALONG THE PATH = 191 # 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 -0.965423 -0.454874 0.062195 2 8 0 -0.413520 -0.583545 -1.133163 3 1 0 0.456519 1.006864 0.928894 4 8 0 2.163255 -1.036477 -0.970755 5 1 0 2.302029 -1.946791 -0.704499 6 1 0 1.174583 -0.936502 -1.084895 7 6 0 -2.492775 -0.398834 0.026350 8 1 0 -2.855377 -1.352773 -0.360848 9 1 0 -2.932977 -0.233627 1.013437 10 1 0 -2.817742 0.392329 -0.652779 11 6 0 -0.439639 -1.378008 1.157143 12 1 0 0.650684 -1.384400 1.162742 13 1 0 -0.802582 -1.086812 2.146708 14 1 0 -0.790461 -2.391008 0.949278 15 1 0 2.354627 0.126335 0.309696 16 8 0 2.224434 0.785565 1.027300 17 1 0 2.687247 1.574027 0.737902 18 7 0 -0.509425 1.047391 0.542268 19 8 0 -0.470949 1.824045 -0.608274 20 1 0 -0.376819 1.072018 -1.267784 21 1 0 -1.159516 1.475525 1.197465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322888 0.000000 3 H 2.215799 2.745623 0.000000 4 O 3.345724 2.621316 3.270605 0.000000 5 H 3.672857 3.068616 3.846812 0.958553 0.000000 6 H 2.475359 1.627569 2.889226 1.000248 1.560936 7 C 1.528800 2.387862 3.389529 4.804104 5.091214 8 H 2.134740 2.674107 4.266143 5.065442 5.202864 9 H 2.196607 3.328362 3.610353 5.527492 5.769881 10 H 2.158709 2.638821 3.687835 5.191621 5.629051 11 C 1.525627 2.424326 2.557892 3.379297 3.362435 12 H 2.164953 2.654257 2.410504 2.638320 2.555350 13 H 2.184275 3.340988 2.729815 4.303173 4.302041 14 H 2.136853 2.783086 3.619517 3.774350 3.534940 15 H 3.379614 3.201314 2.182098 1.740203 2.308508 16 O 3.556023 3.674352 1.784427 2.704774 3.235880 17 H 4.232614 4.215538 2.309610 3.163670 3.824275 18 N 1.641708 2.340132 1.041235 3.711464 4.292299 19 O 2.426418 2.464811 1.972528 3.905510 4.681653 20 H 2.108719 1.661432 2.350339 3.314506 4.075135 21 H 2.247877 3.198140 1.703920 4.695970 5.226089 6 7 8 9 10 6 H 0.000000 7 C 3.869555 0.000000 8 H 4.115592 1.091513 0.000000 9 H 4.665734 1.093349 1.774026 0.000000 10 H 4.229795 1.092134 1.769751 1.783640 0.000000 11 C 2.797744 2.540244 2.853196 2.747179 3.473512 12 H 2.350947 3.484833 3.822930 3.766855 4.299170 13 H 3.791442 2.797496 3.251544 2.559455 3.753112 14 H 3.180384 2.778205 2.656735 3.041181 3.797817 15 H 2.113530 4.883993 5.457246 5.346361 5.267875 16 O 2.920457 4.965557 5.683654 5.257169 5.329244 17 H 3.451594 5.588481 6.363497 5.910199 5.799596 18 N 3.069100 2.508269 3.475615 2.781476 2.680592 19 O 3.248932 3.071110 3.979810 3.595210 2.749405 20 H 2.544493 2.883653 3.584047 3.666417 2.607357 21 H 4.058947 2.581145 3.647403 2.469864 2.710430 11 12 13 14 15 11 C 0.000000 12 H 1.090356 0.000000 13 H 1.093509 1.780093 0.000000 14 H 1.091995 1.770798 1.770568 0.000000 15 H 3.284682 2.431755 3.848936 4.078928 0.000000 16 O 3.434412 2.683986 3.731179 4.380216 0.983103 17 H 4.320612 3.616679 4.609090 5.278317 1.545901 18 N 2.503098 2.764860 2.686074 3.473791 3.017487 19 O 3.656613 3.832581 4.021566 4.504967 3.421808 20 H 3.447730 3.605164 4.062090 4.132676 3.292956 21 H 2.943212 3.384849 2.755728 3.892027 3.867512 16 17 18 19 20 16 O 0.000000 17 H 0.958968 0.000000 18 N 2.788870 3.245664 0.000000 19 O 3.319433 3.442224 1.388676 0.000000 20 H 3.480802 3.696390 1.815071 1.004668 0.000000 21 H 3.457762 3.875370 1.017447 1.963742 2.617802 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0696528 1.2892672 1.1180518 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9631937209 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9492474202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770878706 A.U. after 8 cycles Convg = 0.4728D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060321 -0.000048904 -0.000013769 2 8 -0.000203350 -0.000132282 -0.000060633 3 1 -0.000001363 -0.000005105 0.000004903 4 8 -0.000059771 0.000365064 -0.000091572 5 1 0.000007966 0.000027602 -0.000021841 6 1 -0.000003180 0.000009760 -0.000005458 7 6 -0.000057453 0.000034825 0.000111584 8 1 -0.000011534 0.000004821 0.000013625 9 1 0.000003328 0.000006363 0.000011083 10 1 -0.000005554 0.000003145 0.000009856 11 6 -0.000014707 -0.000048043 -0.000033114 12 1 -0.000003389 -0.000013000 -0.000014412 13 1 0.000012618 0.000002372 -0.000002508 14 1 -0.000011102 -0.000000176 0.000005839 15 1 -0.000000835 0.000009597 0.000011374 16 8 -0.000010153 -0.000014105 0.000298046 17 1 -0.000002972 0.000003609 0.000026496 18 7 0.000060981 -0.000029096 -0.000074266 19 8 0.000350658 -0.000167343 -0.000155739 20 1 0.000008326 -0.000014570 -0.000004103 21 1 0.000001807 0.000005466 -0.000015390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365064 RMS 0.000090270 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= -0.0001140902 Current lowest Hessian eigenvalue = 0.0001134587 Pt192 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04622 NET REACTION COORDINATE UP TO THIS POINT = 3.74237 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966007 -0.455387 0.062073 2 8 0 -0.415087 -0.584655 -1.133636 3 1 0 0.456626 1.006158 0.929431 4 8 0 2.162719 -1.033396 -0.971476 5 1 0 2.303229 -1.943999 -0.707125 6 1 0 1.173921 -0.935130 -1.085583 7 6 0 -2.493332 -0.398395 0.027483 8 1 0 -2.856906 -1.352173 -0.359203 9 1 0 -2.932597 -0.232698 1.014900 10 1 0 -2.818356 0.392837 -0.651549 11 6 0 -0.439832 -1.378519 1.156814 12 1 0 0.650486 -1.386097 1.160944 13 1 0 -0.801150 -1.086398 2.146705 14 1 0 -0.792056 -2.391240 0.949960 15 1 0 2.354487 0.127364 0.310950 16 8 0 2.224316 0.785378 1.029668 17 1 0 2.686959 1.574384 0.741465 18 7 0 -0.508794 1.047056 0.541567 19 8 0 -0.468238 1.822741 -0.609520 20 1 0 -0.375751 1.069951 -1.268504 21 1 0 -1.159311 1.476209 1.195679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322854 0.000000 3 H 2.216373 2.747147 0.000000 4 O 3.345331 2.621593 3.268636 0.000000 5 H 3.673626 3.069034 3.845996 0.958553 0.000000 6 H 2.475188 1.627909 2.888493 1.000199 1.560892 7 C 1.528780 2.387885 3.389474 4.804160 5.092694 8 H 2.134760 2.674194 4.266357 5.066866 5.205603 9 H 2.196577 3.328354 3.609557 5.527120 5.771291 10 H 2.158689 2.638863 3.687976 5.191108 5.629789 11 C 1.525612 2.424251 2.557738 3.379645 3.364286 12 H 2.164899 2.653837 2.411237 2.637889 2.555874 13 H 2.184272 3.340872 2.728103 4.302369 4.303138 14 H 2.136851 2.783385 3.619660 3.777082 3.539314 15 H 3.380417 3.203801 2.180980 1.740332 2.308604 16 O 3.557232 3.677407 1.784242 2.704868 3.236075 17 H 4.233876 4.219022 2.309242 3.163781 3.824224 18 N 1.642040 2.340421 1.041224 3.708714 4.291051 19 O 2.426660 2.464361 1.972448 3.900059 4.677487 20 H 2.108434 1.660559 2.351136 3.310003 4.071360 21 H 2.247997 3.197927 1.703845 4.693672 5.225674 6 7 8 9 10 6 H 0.000000 7 C 3.869851 0.000000 8 H 4.116931 1.091515 0.000000 9 H 4.665719 1.093344 1.774011 0.000000 10 H 4.229676 1.092142 1.769749 1.783647 0.000000 11 C 2.798059 2.540255 2.853287 2.747167 3.473508 12 H 2.350369 3.484807 3.822800 3.766981 4.299139 13 H 3.790972 2.797843 3.252129 2.559854 3.753329 14 H 3.182571 2.777902 2.656535 3.040632 3.797606 15 H 2.114931 4.884478 5.458640 5.345881 5.268319 16 O 2.921945 4.966074 5.684796 5.256467 5.330021 17 H 3.453266 5.589011 6.364798 5.909292 5.800435 18 N 3.067280 2.508386 3.475819 2.781481 2.680598 19 O 3.244869 3.072495 3.981014 3.596753 2.751263 20 H 2.540727 2.884402 3.584641 3.667192 2.608724 21 H 4.057423 2.580394 3.646811 2.469329 2.708944 11 12 13 14 15 11 C 0.000000 12 H 1.090352 0.000000 13 H 1.093512 1.780110 0.000000 14 H 1.091996 1.770806 1.770563 0.000000 15 H 3.285024 2.432421 3.847240 4.080739 0.000000 16 O 3.434574 2.685047 3.728909 4.381296 0.983098 17 H 4.320761 3.617683 4.606666 5.279507 1.545881 18 N 2.503338 2.765464 2.685808 3.474033 3.016189 19 O 3.656338 3.831804 4.021280 4.504939 3.418968 20 H 3.446923 3.603824 4.061337 4.132159 3.292012 21 H 2.944254 3.386645 2.756752 3.892610 3.866381 16 17 18 19 20 16 O 0.000000 17 H 0.958974 0.000000 18 N 2.788657 3.245131 0.000000 19 O 3.318570 3.441237 1.388644 0.000000 20 H 3.481799 3.697921 1.815098 1.004742 0.000000 21 H 3.457417 3.874241 1.017451 1.963774 2.617482 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0700226 1.2888684 1.1184990 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9669729774 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9530249192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770887390 A.U. after 8 cycles Convg = 0.4072D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057193 -0.000046550 -0.000013594 2 8 -0.000191502 -0.000130855 -0.000055097 3 1 -0.000001137 -0.000004231 0.000003480 4 8 -0.000053642 0.000357814 -0.000089738 5 1 0.000009068 0.000026575 -0.000022404 6 1 -0.000001144 0.000009456 -0.000005257 7 6 -0.000054746 0.000038095 0.000102820 8 1 -0.000011884 0.000004971 0.000013209 9 1 0.000002874 0.000006790 0.000011167 10 1 -0.000005034 0.000003858 0.000009495 11 6 -0.000018947 -0.000044594 -0.000029684 12 1 -0.000003529 -0.000012937 -0.000014338 13 1 0.000011960 0.000002930 -0.000001770 14 1 -0.000012036 -0.000000422 0.000006144 15 1 -0.000001237 0.000009522 0.000011701 16 8 -0.000002329 -0.000020324 0.000285221 17 1 -0.000003719 0.000000214 0.000028506 18 7 0.000061415 -0.000032025 -0.000072921 19 8 0.000321870 -0.000158854 -0.000146617 20 1 0.000007453 -0.000014181 -0.000004428 21 1 0.000003439 0.000004748 -0.000015898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357814 RMS 0.000086034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.78861 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966625 -0.455904 0.061938 2 8 0 -0.416663 -0.585767 -1.134100 3 1 0 0.456712 1.005465 0.929934 4 8 0 2.162297 -1.030333 -0.972244 5 1 0 2.304587 -1.941243 -0.709902 6 1 0 1.173388 -0.933799 -1.086293 7 6 0 -2.493929 -0.397936 0.028613 8 1 0 -2.858504 -1.351550 -0.357544 9 1 0 -2.932239 -0.231737 1.016367 10 1 0 -2.819008 0.393370 -0.650318 11 6 0 -0.440070 -1.379013 1.156489 12 1 0 0.650242 -1.387858 1.159057 13 1 0 -0.799665 -1.085883 2.146716 14 1 0 -0.793790 -2.391440 0.950735 15 1 0 2.354441 0.128397 0.312229 16 8 0 2.224283 0.785161 1.032074 17 1 0 2.686770 1.574718 0.745127 18 7 0 -0.508189 1.046727 0.540864 19 8 0 -0.465614 1.821453 -0.610754 20 1 0 -0.374750 1.067920 -1.269226 21 1 0 -1.159102 1.476894 1.193915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322811 0.000000 3 H 2.216959 2.748644 0.000000 4 O 3.345094 2.621997 3.266768 0.000000 5 H 3.674616 3.069602 3.845360 0.958555 0.000000 6 H 2.475172 1.628395 2.887827 1.000134 1.560841 7 C 1.528767 2.387932 3.389425 4.804381 5.094405 8 H 2.134795 2.674332 4.266589 5.068479 5.208589 9 H 2.196548 3.328358 3.608758 5.526900 5.772934 10 H 2.158679 2.638942 3.688116 5.190757 5.630736 11 C 1.525592 2.424166 2.557593 3.380146 3.366401 12 H 2.164825 2.653338 2.412042 2.637532 2.556580 13 H 2.184273 3.340742 2.726313 4.301652 4.304449 14 H 2.136851 2.783741 3.619828 3.780067 3.544055 15 H 3.381351 3.206386 2.179950 1.740530 2.308820 16 O 3.558554 3.680536 1.784173 2.705024 3.236389 17 H 4.235265 4.222615 2.308973 3.163973 3.824285 18 N 1.642386 2.340708 1.041208 3.706099 4.289999 19 O 2.426907 2.463938 1.972370 3.894775 4.673513 20 H 2.108163 1.659728 2.351922 3.305672 4.067770 21 H 2.248139 3.197724 1.703757 4.691494 5.225450 6 7 8 9 10 6 H 0.000000 7 C 3.870320 0.000000 8 H 4.118463 1.091518 0.000000 9 H 4.665859 1.093342 1.773993 0.000000 10 H 4.229737 1.092149 1.769753 1.783654 0.000000 11 C 2.798487 2.540267 2.853397 2.747141 3.473505 12 H 2.349775 3.484776 3.822655 3.767114 4.299105 13 H 3.790568 2.798243 3.252801 2.560298 3.753576 14 H 3.184962 2.777560 2.656315 3.039998 3.797374 15 H 2.116367 4.885095 5.460186 5.345511 5.268897 16 O 2.923472 4.966708 5.686062 5.255859 5.330921 17 H 3.455008 5.589669 6.366238 5.908478 5.801416 18 N 3.065587 2.508509 3.476039 2.781473 2.680610 19 O 3.240968 3.073848 3.982208 3.598243 2.753079 20 H 2.537139 2.885142 3.585253 3.667942 2.610069 21 H 4.056020 2.579667 3.646243 2.468798 2.707491 11 12 13 14 15 11 C 0.000000 12 H 1.090351 0.000000 13 H 1.093519 1.780137 0.000000 14 H 1.091999 1.770820 1.770560 0.000000 15 H 3.285475 2.433195 3.845543 4.082722 0.000000 16 O 3.434808 2.686213 3.726593 4.382485 0.983086 17 H 4.320980 3.618789 4.604180 5.280812 1.545861 18 N 2.503567 2.766104 2.685469 3.474271 3.015005 19 O 3.656060 3.831062 4.020924 4.504932 3.416291 20 H 3.446134 3.602500 4.060551 4.131706 3.291228 21 H 2.945270 3.388472 2.757690 3.893148 3.865333 16 17 18 19 20 16 O 0.000000 17 H 0.958974 0.000000 18 N 2.788568 3.244728 0.000000 19 O 3.317881 3.440467 1.388609 0.000000 20 H 3.482945 3.699643 1.815125 1.004815 0.000000 21 H 3.457164 3.873204 1.017451 1.963791 2.617161 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0703665 1.2883857 1.1188872 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9643165547 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9503672598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770895666 A.U. after 8 cycles Convg = 0.4072D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053345 -0.000043851 -0.000011560 2 8 -0.000178894 -0.000129256 -0.000051335 3 1 0.000000443 -0.000004903 0.000002510 4 8 -0.000050567 0.000351431 -0.000086755 5 1 0.000008842 0.000027504 -0.000022558 6 1 -0.000001678 0.000009312 -0.000004850 7 6 -0.000050463 0.000041683 0.000095557 8 1 -0.000010991 0.000005584 0.000012088 9 1 0.000002933 0.000006992 0.000009929 10 1 -0.000004499 0.000004140 0.000008695 11 6 -0.000021774 -0.000043922 -0.000025123 12 1 -0.000004301 -0.000013397 -0.000013461 13 1 0.000011665 0.000002727 -0.000002299 14 1 -0.000011992 0.000000709 0.000006648 15 1 -0.000000794 0.000008490 0.000010849 16 8 -0.000002327 -0.000029902 0.000275255 17 1 -0.000001456 0.000000385 0.000027486 18 7 0.000063239 -0.000033072 -0.000070959 19 8 0.000295704 -0.000151762 -0.000141871 20 1 0.000006649 -0.000013143 -0.000004210 21 1 0.000003606 0.000004254 -0.000014035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351431 RMS 0.000082410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.83485 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967222 -0.456410 0.061816 2 8 0 -0.418197 -0.586907 -1.134544 3 1 0 0.456897 1.004753 0.930315 4 8 0 2.161872 -1.027192 -0.973020 5 1 0 2.305999 -1.938414 -0.712769 6 1 0 1.172840 -0.932427 -1.086987 7 6 0 -2.494501 -0.397422 0.029702 8 1 0 -2.860082 -1.350857 -0.355951 9 1 0 -2.931887 -0.230721 1.017778 10 1 0 -2.819589 0.393974 -0.649131 11 6 0 -0.440348 -1.379513 1.156195 12 1 0 0.649953 -1.389706 1.157198 13 1 0 -0.798198 -1.085337 2.146750 14 1 0 -0.795635 -2.391621 0.951561 15 1 0 2.354409 0.129364 0.313495 16 8 0 2.224259 0.784860 1.034487 17 1 0 2.686745 1.574916 0.748910 18 7 0 -0.507537 1.046373 0.540147 19 8 0 -0.463103 1.820170 -0.611989 20 1 0 -0.373829 1.065933 -1.269971 21 1 0 -1.158770 1.477534 1.192225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322775 0.000000 3 H 2.217522 2.750057 0.000000 4 O 3.344833 2.622346 3.264724 0.000000 5 H 3.675635 3.070132 3.844624 0.958556 0.000000 6 H 2.475117 1.628816 2.886997 1.000078 1.560801 7 C 1.528755 2.387972 3.389388 4.804568 5.096148 8 H 2.134826 2.674440 4.266817 5.070065 5.211616 9 H 2.196522 3.328363 3.608034 5.526665 5.774640 10 H 2.158671 2.639022 3.688233 5.190334 5.631672 11 C 1.525575 2.424087 2.557498 3.380715 3.368652 12 H 2.164754 2.652831 2.412920 2.637261 2.557410 13 H 2.184277 3.340617 2.724602 4.300972 4.305883 14 H 2.136851 2.784113 3.620034 3.783190 3.549017 15 H 3.382263 3.208925 2.178835 1.740635 2.308953 16 O 3.559830 3.683614 1.784033 2.705089 3.236635 17 H 4.236727 4.226292 2.308726 3.164095 3.824259 18 N 1.642701 2.340978 1.041200 3.703389 4.288909 19 O 2.427131 2.463554 1.972310 3.889512 4.669586 20 H 2.107914 1.658972 2.352681 3.301383 4.064241 21 H 2.248256 3.197533 1.703673 4.689201 5.225163 6 7 8 9 10 6 H 0.000000 7 C 3.870738 0.000000 8 H 4.119946 1.091520 0.000000 9 H 4.665963 1.093339 1.773976 0.000000 10 H 4.229721 1.092155 1.769753 1.783659 0.000000 11 C 2.798951 2.540282 2.853510 2.747117 3.473506 12 H 2.349230 3.484748 3.822496 3.767263 4.299077 13 H 3.790175 2.798671 3.253517 2.560776 3.753842 14 H 3.187447 2.777193 2.656073 3.039317 3.797123 15 H 2.117748 4.885690 5.461696 5.345147 5.269432 16 O 2.924929 4.967301 5.687278 5.255238 5.331769 17 H 3.456761 5.590410 6.367743 5.907761 5.802487 18 N 3.063802 2.508610 3.476229 2.781470 2.680595 19 O 3.237085 3.075070 3.983274 3.599609 2.754712 20 H 2.533596 2.885794 3.585772 3.668620 2.611267 21 H 4.054519 2.578972 3.645697 2.468301 2.706107 11 12 13 14 15 11 C 0.000000 12 H 1.090349 0.000000 13 H 1.093525 1.780168 0.000000 14 H 1.092001 1.770831 1.770554 0.000000 15 H 3.285957 2.434045 3.843859 4.084760 0.000000 16 O 3.435033 2.687422 3.724247 4.383682 0.983079 17 H 4.321254 3.619973 4.601709 5.282182 1.545851 18 N 2.503787 2.766771 2.685115 3.474488 3.013804 19 O 3.655811 3.830433 4.020559 4.504936 3.413754 20 H 3.445419 3.601311 4.059807 4.131320 3.290563 21 H 2.946209 3.390247 2.758521 3.893603 3.864215 16 17 18 19 20 16 O 0.000000 17 H 0.958976 0.000000 18 N 2.788453 3.244438 0.000000 19 O 3.317328 3.440020 1.388579 0.000000 20 H 3.484191 3.701629 1.815155 1.004880 0.000000 21 H 3.456814 3.872209 1.017452 1.963807 2.616860 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0707514 1.2878933 1.1192902 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9631307674 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9491803647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770903610 A.U. after 8 cycles Convg = 0.3953D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049581 -0.000041428 -0.000010611 2 8 -0.000167875 -0.000127025 -0.000047198 3 1 0.000000786 -0.000004445 0.000002443 4 8 -0.000047686 0.000343022 -0.000085026 5 1 0.000008485 0.000027862 -0.000022484 6 1 -0.000001041 0.000009108 -0.000004530 7 6 -0.000046399 0.000044085 0.000088722 8 1 -0.000010529 0.000005948 0.000011322 9 1 0.000002928 0.000007021 0.000009211 10 1 -0.000003948 0.000004432 0.000008052 11 6 -0.000023963 -0.000042628 -0.000021870 12 1 -0.000004975 -0.000013369 -0.000012567 13 1 0.000011427 0.000002934 -0.000002517 14 1 -0.000012045 0.000001193 0.000006838 15 1 -0.000000510 0.000007857 0.000010223 16 8 -0.000000815 -0.000037419 0.000265560 17 1 -0.000000626 -0.000000526 0.000027162 18 7 0.000064395 -0.000034114 -0.000069427 19 8 0.000272368 -0.000143957 -0.000136487 20 1 0.000005832 -0.000012401 -0.000004103 21 1 0.000003773 0.000003852 -0.000012714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343022 RMS 0.000078924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.88109 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967801 -0.456910 0.061698 2 8 0 -0.419697 -0.588068 -1.134973 3 1 0 0.457136 1.004045 0.930624 4 8 0 2.161461 -1.023999 -0.973818 5 1 0 2.307450 -1.935532 -0.715700 6 1 0 1.172299 -0.931022 -1.087681 7 6 0 -2.495052 -0.396862 0.030758 8 1 0 -2.861654 -1.350105 -0.354405 9 1 0 -2.931534 -0.229657 1.019147 10 1 0 -2.820116 0.394635 -0.647978 11 6 0 -0.440660 -1.380012 1.155925 12 1 0 0.649627 -1.391618 1.155360 13 1 0 -0.796741 -1.084747 2.146800 14 1 0 -0.797572 -2.391782 0.952441 15 1 0 2.354393 0.130285 0.314749 16 8 0 2.224248 0.784483 1.036914 17 1 0 2.686833 1.575011 0.752804 18 7 0 -0.506860 1.046007 0.539423 19 8 0 -0.460686 1.818899 -0.613220 20 1 0 -0.372975 1.063990 -1.270732 21 1 0 -1.158371 1.478138 1.190584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322741 0.000000 3 H 2.218078 2.751428 0.000000 4 O 3.344572 2.622668 3.262604 0.000000 5 H 3.676676 3.070632 3.843847 0.958556 0.000000 6 H 2.475053 1.629205 2.886088 1.000025 1.560762 7 C 1.528744 2.388009 3.389353 4.804746 5.097915 8 H 2.134858 2.674535 4.267047 5.071657 5.214681 9 H 2.196497 3.328365 3.607346 5.526435 5.776388 10 H 2.158666 2.639105 3.688325 5.189874 5.632601 11 C 1.525558 2.424011 2.557445 3.381358 3.371008 12 H 2.164682 2.652315 2.413868 2.637079 2.558337 13 H 2.184283 3.340492 2.722929 4.300338 4.307406 14 H 2.136850 2.784505 3.620278 3.786446 3.554155 15 H 3.383165 3.211433 2.177692 1.740689 2.309032 16 O 3.561078 3.686657 1.783869 2.705105 3.236829 17 H 4.238240 4.230029 2.308499 3.164189 3.824179 18 N 1.643000 2.341240 1.041195 3.700643 4.287803 19 O 2.427341 2.463208 1.972267 3.884296 4.665708 20 H 2.107683 1.658285 2.353433 3.297154 4.060772 21 H 2.248357 3.197352 1.703586 4.686855 5.224842 6 7 8 9 10 6 H 0.000000 7 C 3.871137 0.000000 8 H 4.121420 1.091521 0.000000 9 H 4.666057 1.093337 1.773959 0.000000 10 H 4.229667 1.092161 1.769753 1.783664 0.000000 11 C 2.799464 2.540298 2.853630 2.747086 3.473506 12 H 2.348738 3.484720 3.822330 3.767415 4.299051 13 H 3.789805 2.799121 3.254276 2.561274 3.754118 14 H 3.190033 2.776804 2.655819 3.038590 3.796859 15 H 2.119087 4.886272 5.463192 5.344788 5.269940 16 O 2.926339 4.967869 5.688465 5.254606 5.332583 17 H 3.458525 5.591204 6.369295 5.907098 5.803616 18 N 3.061975 2.508690 3.476398 2.781456 2.680552 19 O 3.233237 3.076191 3.984246 3.600874 2.756201 20 H 2.530109 2.886378 3.586229 3.669236 2.612347 21 H 4.052970 2.578282 3.645151 2.467805 2.704752 11 12 13 14 15 11 C 0.000000 12 H 1.090348 0.000000 13 H 1.093531 1.780197 0.000000 14 H 1.092003 1.770844 1.770547 0.000000 15 H 3.286471 2.434963 3.842181 4.086851 0.000000 16 O 3.435249 2.688657 3.721860 4.384882 0.983074 17 H 4.321559 3.621208 4.599220 5.283595 1.545846 18 N 2.504002 2.767464 2.684735 3.474693 3.012606 19 O 3.655585 3.829894 4.020174 4.504955 3.411336 20 H 3.444763 3.600229 4.059086 4.130998 3.289999 21 H 2.947089 3.391990 2.759258 3.893992 3.863069 16 17 18 19 20 16 O 0.000000 17 H 0.958977 0.000000 18 N 2.788340 3.244233 0.000000 19 O 3.316900 3.439822 1.388553 0.000000 20 H 3.485530 3.703817 1.815189 1.004939 0.000000 21 H 3.456426 3.871256 1.017454 1.963820 2.616571 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0711551 1.2873849 1.1196986 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9621644269 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9482130406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770911232 A.U. after 8 cycles Convg = 0.3867D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046744 -0.000039011 -0.000010248 2 8 -0.000157890 -0.000122875 -0.000042807 3 1 0.000001540 -0.000004591 0.000001591 4 8 -0.000044643 0.000334110 -0.000083704 5 1 0.000008536 0.000027321 -0.000022155 6 1 -0.000000975 0.000008896 -0.000004408 7 6 -0.000043326 0.000045301 0.000082700 8 1 -0.000009792 0.000006130 0.000010576 9 1 0.000002844 0.000006994 0.000008472 10 1 -0.000003457 0.000004569 0.000007555 11 6 -0.000025222 -0.000040956 -0.000018968 12 1 -0.000005192 -0.000012979 -0.000011990 13 1 0.000010966 0.000002891 -0.000002642 14 1 -0.000012101 0.000001757 0.000007023 15 1 -0.000000190 0.000007190 0.000009946 16 8 0.000000507 -0.000043876 0.000256599 17 1 0.000000013 -0.000001374 0.000026813 18 7 0.000063727 -0.000033840 -0.000067507 19 8 0.000251804 -0.000137344 -0.000130932 20 1 0.000005216 -0.000011671 -0.000003849 21 1 0.000004381 0.000003359 -0.000012066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334110 RMS 0.000075644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.92734 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968369 -0.457398 0.061587 2 8 0 -0.421167 -0.589237 -1.135387 3 1 0 0.457432 1.003325 0.930850 4 8 0 2.161061 -1.020765 -0.974637 5 1 0 2.308947 -1.932610 -0.718708 6 1 0 1.171766 -0.929594 -1.088374 7 6 0 -2.495589 -0.396269 0.031785 8 1 0 -2.863210 -1.349311 -0.352905 9 1 0 -2.931188 -0.228563 1.020476 10 1 0 -2.820602 0.395339 -0.646856 11 6 0 -0.440999 -1.380504 1.155677 12 1 0 0.649269 -1.393566 1.153539 13 1 0 -0.795296 -1.084122 2.146865 14 1 0 -0.799579 -2.391921 0.953360 15 1 0 2.354402 0.131152 0.316006 16 8 0 2.224249 0.784030 1.039360 17 1 0 2.687020 1.575004 0.756798 18 7 0 -0.506158 1.045629 0.538690 19 8 0 -0.458357 1.817637 -0.614450 20 1 0 -0.372182 1.062084 -1.271508 21 1 0 -1.157893 1.478715 1.188994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322709 0.000000 3 H 2.218611 2.752731 0.000000 4 O 3.344320 2.622968 3.260395 0.000000 5 H 3.677759 3.071124 3.843028 0.958557 0.000000 6 H 2.474986 1.629568 2.885085 0.999977 1.560729 7 C 1.528734 2.388043 3.389324 4.804922 5.099721 8 H 2.134886 2.674614 4.267269 5.073243 5.217783 9 H 2.196473 3.328368 3.606705 5.526216 5.778196 10 H 2.158662 2.639193 3.688402 5.189390 5.633541 11 C 1.525541 2.423937 2.557414 3.382065 3.373476 12 H 2.164606 2.651784 2.414845 2.636973 2.559377 13 H 2.184290 3.340369 2.721297 4.299748 4.309033 14 H 2.136850 2.784911 3.620536 3.789806 3.559454 15 H 3.384069 3.213921 2.176514 1.740704 2.309072 16 O 3.562301 3.689663 1.783678 2.705080 3.236991 17 H 4.239793 4.233808 2.308284 3.164256 3.824057 18 N 1.643276 2.341484 1.041193 3.697865 4.286698 19 O 2.427534 2.462885 1.972238 3.879126 4.661888 20 H 2.107464 1.657645 2.354164 3.292979 4.057367 21 H 2.248443 3.197176 1.703499 4.684459 5.224504 6 7 8 9 10 6 H 0.000000 7 C 3.871522 0.000000 8 H 4.122876 1.091523 0.000000 9 H 4.666147 1.093335 1.773943 0.000000 10 H 4.229585 1.092167 1.769753 1.783669 0.000000 11 C 2.800017 2.540314 2.853752 2.747051 3.473508 12 H 2.348285 3.484690 3.822151 3.767573 4.299024 13 H 3.789457 2.799590 3.255065 2.561790 3.754404 14 H 3.192691 2.776397 2.655548 3.037825 3.796583 15 H 2.120399 4.886857 5.464676 5.344449 5.270443 16 O 2.927708 4.968418 5.689620 5.253972 5.333378 17 H 3.460298 5.592048 6.370880 5.906491 5.804805 18 N 3.060110 2.508757 3.476547 2.781448 2.680495 19 O 3.229425 3.077225 3.985133 3.602056 2.757569 20 H 2.526676 2.886905 3.586625 3.669805 2.613332 21 H 4.051379 2.577621 3.644625 2.467340 2.703451 11 12 13 14 15 11 C 0.000000 12 H 1.090348 0.000000 13 H 1.093537 1.780230 0.000000 14 H 1.092005 1.770860 1.770539 0.000000 15 H 3.287007 2.435919 3.840512 4.088974 0.000000 16 O 3.435445 2.689892 3.719436 4.386068 0.983072 17 H 4.321879 3.622463 4.596712 5.285026 1.545847 18 N 2.504205 2.768162 2.684338 3.474881 3.011422 19 O 3.655374 3.829418 4.019776 4.504979 3.409046 20 H 3.444154 3.599225 4.058386 4.130720 3.289543 21 H 2.947911 3.393683 2.759915 3.894321 3.861897 16 17 18 19 20 16 O 0.000000 17 H 0.958978 0.000000 18 N 2.788229 3.244101 0.000000 19 O 3.316595 3.439853 1.388529 0.000000 20 H 3.486957 3.706187 1.815223 1.004994 0.000000 21 H 3.455989 3.870326 1.017456 1.963830 2.616293 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0715798 1.2868603 1.1201119 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9615831029 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9476308608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770918545 A.U. after 8 cycles Convg = 0.3770D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043932 -0.000036789 -0.000009366 2 8 -0.000148405 -0.000118168 -0.000039783 3 1 0.000001648 -0.000004304 0.000001415 4 8 -0.000041221 0.000323886 -0.000082552 5 1 0.000008217 0.000027227 -0.000021921 6 1 -0.000000341 0.000008313 -0.000004297 7 6 -0.000040556 0.000045838 0.000077275 8 1 -0.000009402 0.000006203 0.000009879 9 1 0.000002694 0.000006853 0.000007847 10 1 -0.000002971 0.000004728 0.000007062 11 6 -0.000026218 -0.000039023 -0.000016287 12 1 -0.000005574 -0.000012889 -0.000011145 13 1 0.000010768 0.000002921 -0.000003109 14 1 -0.000011695 0.000002161 0.000007110 15 1 -0.000000250 0.000006410 0.000009148 16 8 0.000001784 -0.000049628 0.000248156 17 1 0.000000452 -0.000002205 0.000026402 18 7 0.000062603 -0.000032830 -0.000065108 19 8 0.000233540 -0.000131055 -0.000125844 20 1 0.000004424 -0.000010809 -0.000003637 21 1 0.000004433 0.000003159 -0.000011246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323886 RMS 0.000072483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 3.97358 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968925 -0.457877 0.061481 2 8 0 -0.422609 -0.590406 -1.135787 3 1 0 0.457755 1.002614 0.931031 4 8 0 2.160682 -1.017499 -0.975482 5 1 0 2.310491 -1.929651 -0.721776 6 1 0 1.171252 -0.928154 -1.089076 7 6 0 -2.496113 -0.395647 0.032784 8 1 0 -2.864757 -1.348478 -0.351453 9 1 0 -2.930848 -0.227447 1.021771 10 1 0 -2.821050 0.396085 -0.645756 11 6 0 -0.441359 -1.380989 1.155448 12 1 0 0.648885 -1.395543 1.151741 13 1 0 -0.793862 -1.083463 2.146940 14 1 0 -0.801639 -2.392041 0.954319 15 1 0 2.354414 0.131970 0.317253 16 8 0 2.224258 0.783498 1.041822 17 1 0 2.687289 1.574898 0.760881 18 7 0 -0.505447 1.045252 0.537955 19 8 0 -0.456100 1.816386 -0.615678 20 1 0 -0.371443 1.060205 -1.272290 21 1 0 -1.157379 1.479277 1.187438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322678 0.000000 3 H 2.219137 2.753995 0.000000 4 O 3.344086 2.623261 3.258160 0.000000 5 H 3.678883 3.071615 3.842210 0.958557 0.000000 6 H 2.474934 1.629922 2.884055 0.999929 1.560696 7 C 1.528725 2.388077 3.389294 4.805106 5.101566 8 H 2.134915 2.674685 4.267491 5.074840 5.220928 9 H 2.196450 3.328372 3.606093 5.526018 5.780059 10 H 2.158657 2.639283 3.688454 5.188891 5.634495 11 C 1.525525 2.423867 2.557408 3.382841 3.376045 12 H 2.164531 2.651250 2.415865 2.636954 2.560522 13 H 2.184295 3.340245 2.719687 4.299210 4.310751 14 H 2.136851 2.785336 3.620814 3.793263 3.564892 15 H 3.384955 3.216365 2.175330 1.740682 2.309067 16 O 3.563495 3.692628 1.783485 2.705023 3.237112 17 H 4.241373 4.237613 2.308091 3.164300 3.823887 18 N 1.643544 2.341720 1.041194 3.695088 4.285613 19 O 2.427716 2.462577 1.972223 3.874005 4.658120 20 H 2.107250 1.657036 2.354890 3.288861 4.054020 21 H 2.248525 3.197007 1.703411 4.682056 5.224176 6 7 8 9 10 6 H 0.000000 7 C 3.871912 0.000000 8 H 4.124333 1.091524 0.000000 9 H 4.666249 1.093334 1.773928 0.000000 10 H 4.229493 1.092172 1.769753 1.783674 0.000000 11 C 2.800618 2.540332 2.853885 2.747013 3.473507 12 H 2.347888 3.484662 3.821974 3.767735 4.298997 13 H 3.789141 2.800072 3.255888 2.562319 3.754691 14 H 3.195422 2.775978 2.655281 3.037029 3.796301 15 H 2.121672 4.887424 5.466135 5.344110 5.270917 16 O 2.929044 4.968948 5.690748 5.253335 5.334148 17 H 3.462077 5.592927 6.372490 5.905927 5.806034 18 N 3.058248 2.508812 3.476684 2.781440 2.680411 19 O 3.225660 3.078189 3.985951 3.603174 2.758831 20 H 2.523301 2.887377 3.586964 3.670329 2.614225 21 H 4.049785 2.576970 3.644108 2.466890 2.702167 11 12 13 14 15 11 C 0.000000 12 H 1.090348 0.000000 13 H 1.093543 1.780262 0.000000 14 H 1.092007 1.770876 1.770531 0.000000 15 H 3.287547 2.436902 3.838837 4.091106 0.000000 16 O 3.435613 2.691116 3.716972 4.387227 0.983072 17 H 4.322198 3.623725 4.594177 5.286459 1.545851 18 N 2.504407 2.768880 2.683923 3.475064 3.010249 19 O 3.655176 3.829001 4.019361 4.505013 3.406847 20 H 3.443578 3.598290 4.057695 4.130479 3.289158 21 H 2.948700 3.395358 2.760512 3.894612 3.860718 16 17 18 19 20 16 O 0.000000 17 H 0.958979 0.000000 18 N 2.788133 3.244039 0.000000 19 O 3.316396 3.440077 1.388507 0.000000 20 H 3.488459 3.708711 1.815260 1.005046 0.000000 21 H 3.455543 3.869440 1.017458 1.963838 2.616024 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0720164 1.2863180 1.1205276 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 222 basis functions, 360 primitive gaussians, 230 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 462.9608268371 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 462.9468738579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 222 RedAO= T NBF= 222 NBsUse= 222 1.00D-06 NBFU= 222 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00701 SCF Done: E(RwB97XD) = -477.770925556 A.U. after 8 cycles Convg = 0.3720D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 222 NBasis= 222 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 222 NOA= 35 NOB= 35 NVA= 187 NVB= 187 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041571 -0.000034368 -0.000008836 2 8 -0.000139732 -0.000113732 -0.000036752 3 1 0.000001955 -0.000004156 0.000001059 4 8 -0.000038343 0.000312246 -0.000082155 5 1 0.000008080 0.000026617 -0.000021570 6 1 0.000000082 0.000008138 -0.000003904 7 6 -0.000037951 0.000045539 0.000072206 8 1 -0.000008809 0.000006248 0.000009246 9 1 0.000002651 0.000006681 0.000007230 10 1 -0.000002923 0.000004740 0.000006549 11 6 -0.000026207 -0.000036846 -0.000014408 12 1 -0.000005773 -0.000012272 -0.000010730 13 1 0.000010398 0.000002820 -0.000003208 14 1 -0.000011257 0.000002576 0.000007159 15 1 -0.000000375 0.000006389 0.000009365 16 8 0.000001954 -0.000055137 0.000239734 17 1 0.000001067 -0.000002568 0.000025865 18 7 0.000060643 -0.000031634 -0.000062716 19 8 0.000217273 -0.000124087 -0.000120025 20 1 0.000004093 -0.000010065 -0.000003402 21 1 0.000004745 0.000002871 -0.000010707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312246 RMS 0.000069356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04624 NET REACTION COORDINATE UP TO THIS POINT = 4.01983 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001494 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -477.758068 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01286 -4.01983 2 -0.01285 -3.97358 3 -0.01284 -3.92734 4 -0.01284 -3.88109 5 -0.01283 -3.83485 6 -0.01282 -3.78861 7 -0.01281 -3.74237 8 -0.01280 -3.69615 9 -0.01279 -3.64995 10 -0.01278 -3.60373 11 -0.01277 -3.55751 12 -0.01276 -3.51129 13 -0.01275 -3.46509 14 -0.01273 -3.41889 15 -0.01272 -3.37268 16 -0.01270 -3.32647 17 -0.01268 -3.28025 18 -0.01266 -3.23403 19 -0.01264 -3.18781 20 -0.01261 -3.14157 21 -0.01258 -3.09533 22 -0.01254 -3.04909 23 -0.01250 -3.00285 24 -0.01246 -2.95661 25 -0.01241 -2.91037 26 -0.01236 -2.86412 27 -0.01231 -2.81788 28 -0.01225 -2.77163 29 -0.01218 -2.72539 30 -0.01211 -2.67914 31 -0.01204 -2.63290 32 -0.01196 -2.58665 33 -0.01188 -2.54041 34 -0.01179 -2.49416 35 -0.01170 -2.44792 36 -0.01160 -2.40167 37 -0.01149 -2.35543 38 -0.01138 -2.30918 39 -0.01127 -2.26294 40 -0.01115 -2.21669 41 -0.01102 -2.17044 42 -0.01089 -2.12420 43 -0.01076 -2.07795 44 -0.01062 -2.03171 45 -0.01047 -1.98546 46 -0.01032 -1.93922 47 -0.01016 -1.89297 48 -0.01000 -1.84673 49 -0.00983 -1.80048 50 -0.00965 -1.75424 51 -0.00947 -1.70799 52 -0.00928 -1.66175 53 -0.00908 -1.61550 54 -0.00887 -1.56926 55 -0.00866 -1.52301 56 -0.00844 -1.47677 57 -0.00821 -1.43052 58 -0.00797 -1.38428 59 -0.00773 -1.33803 60 -0.00747 -1.29179 61 -0.00721 -1.24555 62 -0.00694 -1.19932 63 -0.00665 -1.15311 64 -0.00636 -1.10694 65 -0.00603 -1.06089 66 -0.00564 -1.01484 67 -0.00517 -0.96869 68 -0.00464 -0.92248 69 -0.00407 -0.87625 70 -0.00351 -0.83001 71 -0.00297 -0.78377 72 -0.00249 -0.73754 73 -0.00207 -0.69131 74 -0.00172 -0.64509 75 -0.00143 -0.59887 76 -0.00120 -0.55270 77 -0.00101 -0.50655 78 -0.00084 -0.46042 79 -0.00070 -0.41428 80 -0.00058 -0.36810 81 -0.00047 -0.32192 82 -0.00037 -0.27574 83 -0.00028 -0.22958 84 -0.00019 -0.18343 85 -0.00012 -0.13728 86 -0.00006 -0.09124 87 -0.00002 -0.04550 88 0.00000 0.00000 89 -0.00002 0.04532 90 -0.00009 0.09137 91 -0.00023 0.13760 92 -0.00043 0.18383 93 -0.00070 0.23006 94 -0.00103 0.27629 95 -0.00141 0.32251 96 -0.00183 0.36873 97 -0.00228 0.41492 98 -0.00275 0.46111 99 -0.00326 0.50731 100 -0.00383 0.55352 101 -0.00448 0.59975 102 -0.00521 0.64598 103 -0.00604 0.69222 104 -0.00697 0.73846 105 -0.00799 0.78470 106 -0.00909 0.83094 107 -0.01025 0.87719 108 -0.01142 0.92343 109 -0.01258 0.96967 110 -0.01366 1.01590 111 -0.01460 1.06211 112 -0.01537 1.10824 113 -0.01596 1.15420 114 -0.01644 1.20019 115 -0.01688 1.24635 116 -0.01729 1.29257 117 -0.01767 1.33880 118 -0.01804 1.38504 119 -0.01840 1.43128 120 -0.01874 1.47752 121 -0.01908 1.52376 122 -0.01940 1.57001 123 -0.01970 1.61625 124 -0.02000 1.66250 125 -0.02029 1.70874 126 -0.02056 1.75499 127 -0.02083 1.80123 128 -0.02109 1.84748 129 -0.02134 1.89372 130 -0.02157 1.93997 131 -0.02180 1.98621 132 -0.02203 2.03246 133 -0.02224 2.07870 134 -0.02245 2.12495 135 -0.02264 2.17119 136 -0.02284 2.21744 137 -0.02302 2.26368 138 -0.02320 2.30993 139 -0.02337 2.35617 140 -0.02354 2.40242 141 -0.02369 2.44867 142 -0.02385 2.49491 143 -0.02399 2.54116 144 -0.02413 2.58740 145 -0.02427 2.63365 146 -0.02440 2.67989 147 -0.02452 2.72613 148 -0.02464 2.77238 149 -0.02475 2.81862 150 -0.02486 2.86487 151 -0.02496 2.91111 152 -0.02506 2.95736 153 -0.02516 3.00360 154 -0.02525 3.04984 155 -0.02533 3.09609 156 -0.02542 3.14233 157 -0.02549 3.18857 158 -0.02557 3.23482 159 -0.02564 3.28106 160 -0.02571 3.32730 161 -0.02577 3.37355 162 -0.02583 3.41979 163 -0.02589 3.46604 164 -0.02595 3.51228 165 -0.02600 3.55852 166 -0.02605 3.60476 167 -0.02610 3.65101 168 -0.02615 3.69724 169 -0.02619 3.74348 170 -0.02624 3.78972 171 -0.02628 3.83596 172 -0.02632 3.88220 173 -0.02636 3.92844 174 -0.02640 3.97468 175 -0.02643 4.02092 176 -0.02646 4.06716 177 -0.02649 4.11341 178 -0.02652 4.15965 179 -0.02655 4.20589 180 -0.02657 4.25213 181 -0.02659 4.29837 182 -0.02662 4.34462 183 -0.02664 4.39086 184 -0.02665 4.43710 185 -0.02667 4.48334 186 -0.02669 4.52958 187 -0.02670 4.57582 188 -0.02671 4.62203 189 -0.02673 4.66826 190 -0.02674 4.71448 191 -0.02675 4.76068 192 -0.02676 4.80688 193 -0.02677 4.85311 194 -0.02678 4.89935 195 -0.02679 4.94558 196 -0.02680 4.99180 197 -0.02681 5.03801 198 -0.02682 5.08412 199 -0.02682 5.13025 -------------------------------------------------------------------------- Total number of points: 198 Total number of gradient calculations: 219 Total number of Hessian calculations: 20 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968925 -0.457877 0.061481 2 8 0 -0.422609 -0.590406 -1.135787 3 1 0 0.457755 1.002614 0.931031 4 8 0 2.160682 -1.017499 -0.975482 5 1 0 2.310491 -1.929651 -0.721776 6 1 0 1.171252 -0.928154 -1.089076 7 6 0 -2.496113 -0.395647 0.032784 8 1 0 -2.864757 -1.348478 -0.351453 9 1 0 -2.930848 -0.227447 1.021771 10 1 0 -2.821050 0.396085 -0.645756 11 6 0 -0.441359 -1.380989 1.155448 12 1 0 0.648885 -1.395543 1.151741 13 1 0 -0.793862 -1.083463 2.146940 14 1 0 -0.801639 -2.392041 0.954319 15 1 0 2.354414 0.131970 0.317253 16 8 0 2.224258 0.783498 1.041822 17 1 0 2.687289 1.574898 0.760881 18 7 0 -0.505447 1.045252 0.537955 19 8 0 -0.456100 1.816386 -0.615678 20 1 0 -0.371443 1.060205 -1.272290 21 1 0 -1.157379 1.479277 1.187438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322678 0.000000 3 H 2.219137 2.753995 0.000000 4 O 3.344086 2.623261 3.258160 0.000000 5 H 3.678883 3.071615 3.842210 0.958557 0.000000 6 H 2.474934 1.629922 2.884055 0.999929 1.560696 7 C 1.528725 2.388077 3.389294 4.805106 5.101566 8 H 2.134915 2.674685 4.267491 5.074840 5.220928 9 H 2.196450 3.328372 3.606093 5.526018 5.780059 10 H 2.158657 2.639283 3.688454 5.188891 5.634495 11 C 1.525525 2.423867 2.557408 3.382841 3.376045 12 H 2.164531 2.651250 2.415865 2.636954 2.560522 13 H 2.184295 3.340245 2.719687 4.299210 4.310751 14 H 2.136851 2.785336 3.620814 3.793263 3.564892 15 H 3.384955 3.216365 2.175330 1.740682 2.309067 16 O 3.563495 3.692628 1.783485 2.705023 3.237112 17 H 4.241373 4.237613 2.308091 3.164300 3.823887 18 N 1.643544 2.341720 1.041194 3.695088 4.285613 19 O 2.427716 2.462577 1.972223 3.874005 4.658120 20 H 2.107250 1.657036 2.354890 3.288861 4.054020 21 H 2.248525 3.197007 1.703411 4.682056 5.224176 6 7 8 9 10 6 H 0.000000 7 C 3.871912 0.000000 8 H 4.124333 1.091524 0.000000 9 H 4.666249 1.093334 1.773928 0.000000 10 H 4.229493 1.092172 1.769753 1.783674 0.000000 11 C 2.800618 2.540332 2.853885 2.747013 3.473507 12 H 2.347888 3.484662 3.821974 3.767735 4.298997 13 H 3.789141 2.800072 3.255888 2.562319 3.754691 14 H 3.195422 2.775978 2.655281 3.037029 3.796301 15 H 2.121672 4.887424 5.466135 5.344110 5.270917 16 O 2.929044 4.968948 5.690748 5.253335 5.334148 17 H 3.462077 5.592927 6.372490 5.905927 5.806034 18 N 3.058248 2.508812 3.476684 2.781440 2.680411 19 O 3.225660 3.078189 3.985951 3.603174 2.758831 20 H 2.523301 2.887377 3.586964 3.670329 2.614225 21 H 4.049785 2.576970 3.644108 2.466890 2.702167 11 12 13 14 15 11 C 0.000000 12 H 1.090348 0.000000 13 H 1.093543 1.780262 0.000000 14 H 1.092007 1.770876 1.770531 0.000000 15 H 3.287547 2.436902 3.838837 4.091106 0.000000 16 O 3.435613 2.691116 3.716972 4.387227 0.983072 17 H 4.322198 3.623725 4.594177 5.286459 1.545851 18 N 2.504407 2.768880 2.683923 3.475064 3.010249 19 O 3.655176 3.829001 4.019361 4.505013 3.406847 20 H 3.443578 3.598290 4.057695 4.130479 3.289158 21 H 2.948700 3.395358 2.760512 3.894612 3.860718 16 17 18 19 20 16 O 0.000000 17 H 0.958979 0.000000 18 N 2.788133 3.244039 0.000000 19 O 3.316396 3.440077 1.388507 0.000000 20 H 3.488459 3.708711 1.815260 1.005046 0.000000 21 H 3.455543 3.869440 1.017458 1.963838 2.616024 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C3H13NO4 Framework group C1[X(C3H13NO4)] Deg. of freedom 57 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0720164 1.2863180 1.1205276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.28367 -19.23668 -19.22528 -19.18046 -14.54956 Alpha occ. eigenvalues -- -10.37873 -10.27413 -10.27182 -1.22143 -1.11241 Alpha occ. eigenvalues -- -1.09562 -1.07682 -0.95942 -0.85073 -0.79931 Alpha occ. eigenvalues -- -0.68437 -0.66591 -0.62714 -0.61957 -0.60510 Alpha occ. eigenvalues -- -0.59112 -0.53008 -0.52530 -0.50798 -0.49633 Alpha occ. eigenvalues -- -0.47576 -0.46627 -0.44937 -0.44650 -0.43480 Alpha occ. eigenvalues -- -0.41320 -0.39227 -0.39087 -0.35068 -0.31956 Alpha virt. eigenvalues -- 0.10960 0.13445 0.14866 0.15443 0.16189 Alpha virt. eigenvalues -- 0.17607 0.18975 0.20045 0.21709 0.22325 Alpha virt. eigenvalues -- 0.22926 0.25386 0.26053 0.27203 0.29407 Alpha virt. eigenvalues -- 0.30045 0.33711 0.35678 0.36461 0.39650 Alpha virt. eigenvalues -- 0.41170 0.43857 0.45429 0.46926 0.48191 Alpha virt. eigenvalues -- 0.49878 0.51077 0.51727 0.53662 0.55652 Alpha virt. eigenvalues -- 0.56778 0.62114 0.64687 0.65272 0.66376 Alpha virt. eigenvalues -- 0.67844 0.68458 0.69046 0.69745 0.70896 Alpha virt. eigenvalues -- 0.73878 0.78401 0.79644 0.82003 0.87189 Alpha virt. eigenvalues -- 0.87984 0.89638 0.93601 0.95018 0.97799 Alpha virt. eigenvalues -- 0.98394 1.00199 1.01582 1.03918 1.05878 Alpha virt. eigenvalues -- 1.07602 1.11255 1.17098 1.19056 1.22460 Alpha virt. eigenvalues -- 1.27080 1.28033 1.32855 1.34530 1.36249 Alpha virt. eigenvalues -- 1.38273 1.39211 1.42405 1.43470 1.47285 Alpha virt. eigenvalues -- 1.47822 1.50213 1.52009 1.52925 1.53678 Alpha virt. eigenvalues -- 1.54772 1.57670 1.59075 1.60715 1.61683 Alpha virt. eigenvalues -- 1.62633 1.63747 1.68096 1.69903 1.74364 Alpha virt. eigenvalues -- 1.75561 1.76904 1.78806 1.80640 1.82235 Alpha virt. eigenvalues -- 1.83203 1.85053 1.92563 1.94677 1.96120 Alpha virt. eigenvalues -- 1.96791 1.98723 2.01962 2.02951 2.06894 Alpha virt. eigenvalues -- 2.09155 2.11131 2.15937 2.18856 2.21473 Alpha virt. eigenvalues -- 2.27429 2.29788 2.31289 2.34280 2.37752 Alpha virt. eigenvalues -- 2.40508 2.44314 2.46540 2.49916 2.52517 Alpha virt. eigenvalues -- 2.54958 2.55504 2.58911 2.59863 2.60921 Alpha virt. eigenvalues -- 2.62407 2.64655 2.64796 2.65458 2.68206 Alpha virt. eigenvalues -- 2.70133 2.70986 2.73251 2.74468 2.77143 Alpha virt. eigenvalues -- 2.81698 2.94465 2.95642 2.98314 3.04790 Alpha virt. eigenvalues -- 3.14406 3.15757 3.17500 3.17862 3.20189 Alpha virt. eigenvalues -- 3.21630 3.22939 3.24565 3.26793 3.31637 Alpha virt. eigenvalues -- 3.34667 3.36006 3.39662 3.41923 3.43193 Alpha virt. eigenvalues -- 3.44281 3.51564 3.70735 3.72900 3.75492 Alpha virt. eigenvalues -- 3.81317 3.86582 3.89764 3.91830 3.92519 Alpha virt. eigenvalues -- 3.95856 3.96680 4.24599 4.31609 4.36491 Alpha virt. eigenvalues -- 4.60609 4.74468 4.96195 4.98537 5.03456 Alpha virt. eigenvalues -- 5.15896 5.25567 5.41863 5.43411 5.44936 Alpha virt. eigenvalues -- 5.73604 5.74747 5.75575 5.80622 23.82989 Alpha virt. eigenvalues -- 24.03679 24.07698 35.57846 49.96018 49.98966 Alpha virt. eigenvalues -- 50.05414 50.16298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101459 0.374894 -0.015201 0.004912 0.000093 -0.025371 2 O 0.374894 8.340975 0.004029 -0.039090 0.001982 0.093575 3 H -0.015201 0.004029 0.402902 0.000645 -0.000084 0.000956 4 O 0.004912 -0.039090 0.000645 7.955487 0.322044 0.279488 5 H 0.000093 0.001982 -0.000084 0.322044 0.422661 -0.026135 6 H -0.025371 0.093575 0.000956 0.279488 -0.026135 0.390927 7 C 0.306804 -0.069817 0.006293 -0.000057 0.000021 0.002570 8 H -0.030414 0.004560 -0.000171 0.000003 -0.000007 0.000089 9 H -0.030180 0.004479 -0.000515 0.000013 -0.000005 -0.000144 10 H -0.023427 0.000386 0.000013 0.000015 0.000003 -0.000428 11 C 0.316868 -0.067127 -0.008272 -0.004932 0.000448 -0.005029 12 H -0.025988 -0.005993 0.003279 0.019889 0.002934 -0.003960 13 H -0.033978 0.004372 0.000090 -0.000003 0.000033 0.000519 14 H -0.030358 0.002115 0.000394 -0.000268 0.000083 0.000541 15 H 0.002918 0.002716 -0.015013 0.074545 -0.006008 -0.013524 16 O 0.001330 -0.000380 0.090788 -0.027059 0.001165 0.005367 17 H -0.000077 -0.000117 -0.007760 -0.000340 0.000048 0.000278 18 N 0.082907 -0.072289 0.292363 -0.000594 0.000046 0.004082 19 O -0.046046 -0.047791 -0.032694 -0.000068 -0.000046 0.002896 20 H -0.004563 0.094707 0.000988 0.001097 -0.000188 -0.001519 21 H -0.009850 0.002706 -0.011862 -0.000014 0.000002 -0.000070 7 8 9 10 11 12 1 C 0.306804 -0.030414 -0.030180 -0.023427 0.316868 -0.025988 2 O -0.069817 0.004560 0.004479 0.000386 -0.067127 -0.005993 3 H 0.006293 -0.000171 -0.000515 0.000013 -0.008272 0.003279 4 O -0.000057 0.000003 0.000013 0.000015 -0.004932 0.019889 5 H 0.000021 -0.000007 -0.000005 0.000003 0.000448 0.002934 6 H 0.002570 0.000089 -0.000144 -0.000428 -0.005029 -0.003960 7 C 5.026303 0.401291 0.381824 0.388164 -0.098450 0.007234 8 H 0.401291 0.521552 -0.017581 -0.019757 -0.004705 -0.000141 9 H 0.381824 -0.017581 0.562063 -0.024592 -0.000280 0.000175 10 H 0.388164 -0.019757 -0.024592 0.543477 0.010187 -0.000279 11 C -0.098450 -0.004705 -0.000280 0.010187 5.038048 0.384475 12 H 0.007234 -0.000141 0.000175 -0.000279 0.384475 0.557308 13 H -0.000611 0.000009 0.000048 -0.000417 0.386428 -0.023034 14 H -0.004637 0.002158 -0.000182 0.000088 0.404083 -0.021625 15 H 0.000187 -0.000010 -0.000022 -0.000011 -0.001938 -0.000153 16 O 0.000043 0.000005 0.000017 -0.000008 -0.003378 0.005427 17 H -0.000010 0.000000 0.000002 -0.000001 0.000274 -0.000545 18 N -0.069847 0.006417 0.002113 -0.008320 -0.051397 -0.007543 19 O -0.006165 -0.000367 -0.000533 0.012553 0.003816 -0.000088 20 H -0.003493 -0.000138 0.000001 0.001946 0.004677 -0.000141 21 H -0.000314 0.000056 0.001312 -0.001635 -0.002108 -0.000289 13 14 15 16 17 18 1 C -0.033978 -0.030358 0.002918 0.001330 -0.000077 0.082907 2 O 0.004372 0.002115 0.002716 -0.000380 -0.000117 -0.072289 3 H 0.000090 0.000394 -0.015013 0.090788 -0.007760 0.292363 4 O -0.000003 -0.000268 0.074545 -0.027059 -0.000340 -0.000594 5 H 0.000033 0.000083 -0.006008 0.001165 0.000048 0.000046 6 H 0.000519 0.000541 -0.013524 0.005367 0.000278 0.004082 7 C -0.000611 -0.004637 0.000187 0.000043 -0.000010 -0.069847 8 H 0.000009 0.002158 -0.000010 0.000005 0.000000 0.006417 9 H 0.000048 -0.000182 -0.000022 0.000017 0.000002 0.002113 10 H -0.000417 0.000088 -0.000011 -0.000008 -0.000001 -0.008320 11 C 0.386428 0.404083 -0.001938 -0.003378 0.000274 -0.051397 12 H -0.023034 -0.021625 -0.000153 0.005427 -0.000545 -0.007543 13 H 0.554399 -0.019835 0.000110 -0.000361 0.000008 0.003150 14 H -0.019835 0.522630 -0.000063 0.000036 -0.000004 0.005958 15 H 0.000110 -0.000063 0.400337 0.285515 -0.021517 0.002659 16 O -0.000361 0.000036 0.285515 7.920379 0.321741 -0.036989 17 H 0.000008 -0.000004 -0.021517 0.321741 0.413643 0.002127 18 N 0.003150 0.005958 0.002659 -0.036989 0.002127 6.587971 19 O 0.000154 -0.000151 -0.000020 0.001299 0.000932 0.175511 20 H -0.000697 -0.000233 0.000597 0.000867 0.000085 -0.071119 21 H 0.000838 -0.000304 0.000277 -0.001024 0.000040 0.344027 19 20 21 1 C -0.046046 -0.004563 -0.009850 2 O -0.047791 0.094707 0.002706 3 H -0.032694 0.000988 -0.011862 4 O -0.000068 0.001097 -0.000014 5 H -0.000046 -0.000188 0.000002 6 H 0.002896 -0.001519 -0.000070 7 C -0.006165 -0.003493 -0.000314 8 H -0.000367 -0.000138 0.000056 9 H -0.000533 0.000001 0.001312 10 H 0.012553 0.001946 -0.001635 11 C 0.003816 0.004677 -0.002108 12 H -0.000088 -0.000141 -0.000289 13 H 0.000154 -0.000697 0.000838 14 H -0.000151 -0.000233 -0.000304 15 H -0.000020 0.000597 0.000277 16 O 0.001299 0.000867 -0.001024 17 H 0.000932 0.000085 0.000040 18 N 0.175511 -0.071119 0.344027 19 O 7.999835 0.295055 -0.027813 20 H 0.295055 0.399003 0.004865 21 H -0.027813 0.004865 0.395574 Mulliken atomic charges: 1 1 C 0.083268 2 O -0.628892 3 H 0.288831 4 O -0.585713 5 H 0.280910 6 H 0.294892 7 C -0.267334 8 H 0.137152 9 H 0.121988 10 H 0.122045 11 C -0.301687 12 H 0.109060 13 H 0.128780 14 H 0.139574 15 H 0.288420 16 O -0.564780 17 H 0.291195 18 N -0.191230 19 O -0.330269 20 H 0.278203 21 H 0.305587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083268 2 O -0.628892 4 O -0.009911 7 C 0.113850 11 C 0.075728 16 O 0.014835 18 N 0.403188 19 O -0.052066 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.028565 2 O -0.571959 3 H 0.356134 4 O -0.742882 5 H 0.649554 6 H 0.073803 7 C -1.197835 8 H 0.475151 9 H 0.413050 10 H 0.353845 11 C -1.015699 12 H 0.193135 13 H 0.394964 14 H 0.483996 15 H 0.215853 16 O -0.948056 17 H 0.720868 18 N -0.437806 19 O -0.316131 20 H 0.248955 21 H 0.679627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028565 2 O -0.571959 3 H 0.000000 4 O -0.019525 5 H 0.000000 6 H 0.000000 7 C 0.044210 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.056396 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.011334 17 H 0.000000 18 N 0.597955 19 O -0.067177 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1232.1848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4817 Y= 0.7083 Z= 4.4155 Tot= 4.7110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3711 YY= -45.6879 ZZ= -55.2304 XY= 0.1071 XZ= -3.6950 YZ= 1.1141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3920 YY= 4.0752 ZZ= -5.4672 XY= 0.1071 XZ= -3.6950 YZ= 1.1141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5133 YYY= -2.2344 ZZZ= -3.0966 XYY= 22.2780 XXY= 10.3919 XXZ= 2.9613 XZZ= -7.2882 YZZ= 12.4071 YYZ= 5.1342 XYZ= -2.2257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -780.7887 YYYY= -384.7402 ZZZZ= -288.0927 XXXY= 9.1034 XXXZ= 9.7093 YYYX= -14.6885 YYYZ= 24.0926 ZZZX= -9.0950 ZZZY= -8.1899 XXYY= -147.0406 XXZZ= -204.5206 YYZZ= -110.7457 XXYZ= 5.3240 YYXZ= -4.1824 ZZXY= -9.2020 N-N= 4.629468738579D+02 E-N=-2.049548582227D+03 KE= 4.762819036337D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.724 0.007 71.908 -2.477 1.091 69.629 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041571 -0.000034368 -0.000008836 2 8 -0.000139732 -0.000113732 -0.000036752 3 1 0.000001955 -0.000004156 0.000001059 4 8 -0.000038343 0.000312246 -0.000082155 5 1 0.000008080 0.000026617 -0.000021570 6 1 0.000000082 0.000008138 -0.000003904 7 6 -0.000037951 0.000045539 0.000072206 8 1 -0.000008809 0.000006248 0.000009246 9 1 0.000002651 0.000006681 0.000007230 10 1 -0.000002923 0.000004740 0.000006549 11 6 -0.000026207 -0.000036846 -0.000014408 12 1 -0.000005773 -0.000012272 -0.000010730 13 1 0.000010398 0.000002820 -0.000003208 14 1 -0.000011257 0.000002576 0.000007159 15 1 -0.000000375 0.000006389 0.000009365 16 8 0.000001954 -0.000055137 0.000239734 17 1 0.000001067 -0.000002568 0.000025865 18 7 0.000060643 -0.000031634 -0.000062716 19 8 0.000217273 -0.000124087 -0.000120025 20 1 0.000004093 -0.000010065 -0.000003402 21 1 0.000004745 0.000002871 -0.000010707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312246 RMS 0.000069356 This type of calculation cannot be archived. WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 1 days 10 hours 42 minutes 35.9 seconds. File lengths (MBytes): RWF= 147 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 22 23:53:30 2012.