Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556885/Gau-29000.inp" -scrdir="/scratch/webmo-13362/556885/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29001. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- C4H6O3 acetoacetic acid in water C1 isomer 2 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 O 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.275 B7 1.09 B8 1.09 B9 1.275 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 109.47122 A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 120. A9 109.47122 A10 109.47122 A11 109.47122 D1 180. D2 30. D3 180. D4 -150. D5 -60. D6 60. D7 180. D8 180. D9 -60. D10 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,11) 1.09 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.5 estimate D2E/DX2 ! ! R11 R(4,7) 1.275 estimate D2E/DX2 ! ! R12 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,10) 120.0 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,10) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D10 D(10,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,2,3,8) 120.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) -120.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 30.0 estimate D2E/DX2 ! ! D14 D(2,3,4,7) -150.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -90.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 90.0 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 150.0 estimate D2E/DX2 ! ! D18 D(9,3,4,7) -30.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.052276 0.000000 3.824071 5 8 0 -0.190830 -0.649519 4.355873 6 1 0 -0.382696 -0.649519 5.388195 7 8 0 1.875936 0.552091 4.625573 8 1 0 1.905250 -0.889981 2.046676 9 1 0 1.905250 0.889981 2.046676 10 8 0 -1.104182 0.000000 2.177500 11 1 0 -1.027662 0.000000 -0.363333 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.966208 2.514809 1.540000 0.000000 5 O 4.408165 2.896107 2.632793 1.500000 0.000000 6 H 5.440678 3.921343 3.583727 2.219797 1.050000 7 O 5.021938 3.653040 2.441460 1.275000 2.405852 8 H 2.934438 2.163046 1.090000 2.163046 3.127901 9 H 2.934438 2.163046 1.090000 2.163046 3.477931 10 O 2.441460 1.275000 2.441460 2.713210 2.449775 11 H 1.090000 2.163046 3.566881 4.675521 4.836639 12 H 1.090000 2.163046 2.934438 4.314667 5.013733 13 H 1.090000 2.163046 2.934438 4.314667 4.777581 6 7 8 9 10 6 H 0.000000 7 O 2.669621 0.000000 8 H 4.056879 2.954851 0.000000 9 H 4.332494 2.601103 1.779963 0.000000 10 O 3.354248 3.896020 3.140998 3.140998 0.000000 11 H 5.823910 5.798696 3.898998 3.898998 2.541985 12 H 6.021121 5.182537 3.303401 2.782839 3.140998 13 H 5.825947 5.368807 2.782839 3.303401 3.140998 11 12 13 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664911 -0.387590 0.053936 2 6 0 -1.193423 0.054277 -0.051301 3 6 0 -0.064443 -0.955930 0.225260 4 6 0 1.299299 -0.261736 0.052339 5 8 0 1.435887 1.204653 0.337029 6 1 0 2.365711 1.677967 0.219128 7 8 0 2.312272 -0.933427 -0.332814 8 1 0 -0.154411 -1.331286 1.244630 9 1 0 -0.140638 -1.786937 -0.475968 10 8 0 -0.909852 1.256480 -0.367401 11 1 0 -3.315087 0.456811 -0.174884 12 1 0 -2.853691 -1.193991 -0.654710 13 1 0 -2.867464 -0.738339 1.065888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2916072 1.6993713 1.3544239 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 289.8786488014 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.664911 -0.387590 0.053936 2 C 2 1.9255 1.100 -1.193423 0.054277 -0.051301 3 C 3 1.9255 1.100 -0.064443 -0.955930 0.225260 4 C 4 1.9255 1.100 1.299299 -0.261736 0.052339 5 O 5 1.7500 1.100 1.435887 1.204653 0.337029 6 H 6 1.4430 1.100 2.365711 1.677967 0.219128 7 O 7 1.7500 1.100 2.312272 -0.933427 -0.332814 8 H 8 1.4430 1.100 -0.154411 -1.331286 1.244630 9 H 9 1.4430 1.100 -0.140638 -1.786937 -0.475968 10 O 10 1.7500 1.100 -0.909852 1.256480 -0.367401 11 H 11 1.4430 1.100 -3.315087 0.456811 -0.174884 12 H 12 1.4430 1.100 -2.853691 -1.193991 -0.654710 13 H 13 1.4430 1.100 -2.867464 -0.738339 1.065888 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.60D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4605363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1239. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 903 336. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1239. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1169 1128. Error on total polarization charges = 0.00454 SCF Done: E(RB3LYP) = -381.676005052 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18538 -19.15619 -19.14695 -10.35096 -10.29943 Alpha occ. eigenvalues -- -10.23205 -10.19422 -1.04732 -1.01799 -0.97812 Alpha occ. eigenvalues -- -0.79046 -0.73338 -0.60301 -0.55094 -0.49224 Alpha occ. eigenvalues -- -0.47971 -0.46700 -0.44698 -0.42731 -0.41749 Alpha occ. eigenvalues -- -0.39618 -0.38037 -0.37496 -0.34373 -0.30939 Alpha occ. eigenvalues -- -0.27823 -0.24957 Alpha virt. eigenvalues -- -0.03556 -0.02915 0.04083 0.09852 0.13201 Alpha virt. eigenvalues -- 0.14040 0.15817 0.16988 0.17516 0.19008 Alpha virt. eigenvalues -- 0.24386 0.27152 0.31399 0.35251 0.50121 Alpha virt. eigenvalues -- 0.52444 0.54406 0.54801 0.56688 0.57498 Alpha virt. eigenvalues -- 0.61534 0.63603 0.63842 0.67355 0.75690 Alpha virt. eigenvalues -- 0.77464 0.78545 0.81413 0.83130 0.83580 Alpha virt. eigenvalues -- 0.85561 0.88416 0.90812 0.91003 0.93138 Alpha virt. eigenvalues -- 0.94280 0.94809 0.99786 1.01195 1.06357 Alpha virt. eigenvalues -- 1.06999 1.10336 1.24875 1.33057 1.34933 Alpha virt. eigenvalues -- 1.39073 1.40408 1.41573 1.48605 1.56714 Alpha virt. eigenvalues -- 1.60664 1.65371 1.71597 1.73297 1.76496 Alpha virt. eigenvalues -- 1.78409 1.79862 1.81873 1.86615 1.87845 Alpha virt. eigenvalues -- 1.89538 1.92480 1.95659 1.96966 2.00966 Alpha virt. eigenvalues -- 2.05296 2.12280 2.18486 2.21245 2.26861 Alpha virt. eigenvalues -- 2.29398 2.35500 2.37432 2.45409 2.51661 Alpha virt. eigenvalues -- 2.53004 2.53578 2.61421 2.76416 2.85662 Alpha virt. eigenvalues -- 2.88898 2.91942 2.98167 3.75966 3.91327 Alpha virt. eigenvalues -- 3.97552 4.07949 4.20456 4.36450 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289252 0.339743 -0.107067 0.002720 -0.000095 0.000013 2 C 0.339743 4.572925 0.218755 -0.018221 0.007956 -0.000214 3 C -0.107067 0.218755 5.488033 0.314041 -0.056360 0.003635 4 C 0.002720 -0.018221 0.314041 4.385297 0.235065 0.000932 5 O -0.000095 0.007956 -0.056360 0.235065 8.314767 0.202724 6 H 0.000013 -0.000214 0.003635 0.000932 0.202724 0.360560 7 O -0.000051 0.001493 -0.059535 0.499103 -0.064281 0.003713 8 H 0.000650 -0.017337 0.346866 -0.020391 0.000712 -0.000066 9 H 0.002147 -0.020084 0.354873 -0.024699 0.001275 -0.000052 10 O -0.070343 0.543070 -0.090644 0.012869 -0.026639 0.001928 11 H 0.353944 -0.020294 0.004954 -0.000093 0.000005 -0.000000 12 H 0.355831 -0.022075 0.002846 -0.000047 0.000001 -0.000000 13 H 0.355870 -0.023609 0.003460 0.000008 0.000006 -0.000000 7 8 9 10 11 12 1 C -0.000051 0.000650 0.002147 -0.070343 0.353944 0.355831 2 C 0.001493 -0.017337 -0.020084 0.543070 -0.020294 -0.022075 3 C -0.059535 0.346866 0.354873 -0.090644 0.004954 0.002846 4 C 0.499103 -0.020391 -0.024699 0.012869 -0.000093 -0.000047 5 O -0.064281 0.000712 0.001275 -0.026639 0.000005 0.000001 6 H 0.003713 -0.000066 -0.000052 0.001928 -0.000000 -0.000000 7 O 8.117869 -0.000378 0.001069 -0.000001 0.000000 0.000001 8 H -0.000378 0.464146 -0.017557 0.001245 -0.000089 -0.000200 9 H 0.001069 -0.017557 0.465140 0.001202 -0.000112 0.000720 10 O -0.000001 0.001245 0.001202 8.085824 0.005139 0.001353 11 H 0.000000 -0.000089 -0.000112 0.005139 0.515584 -0.021934 12 H 0.000001 -0.000200 0.000720 0.001353 -0.021934 0.512586 13 H 0.000000 0.000860 -0.000208 0.001293 -0.021748 -0.022547 13 1 C 0.355870 2 C -0.023609 3 C 0.003460 4 C 0.000008 5 O 0.000006 6 H -0.000000 7 O 0.000000 8 H 0.000860 9 H -0.000208 10 O 0.001293 11 H -0.021748 12 H -0.022547 13 H 0.513787 Mulliken charges: 1 1 C -0.522614 2 C 0.437892 3 C -0.423857 4 C 0.613416 5 O -0.615133 6 H 0.426827 7 O -0.499001 8 H 0.241539 9 H 0.236285 10 O -0.466294 11 H 0.184646 12 H 0.193466 13 H 0.192828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048326 2 C 0.437892 3 C 0.053968 4 C 0.613416 5 O -0.188306 7 O -0.499001 10 O -0.466294 Electronic spatial extent (au): = 855.5414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6365 Y= -2.2310 Z= 1.4886 Tot= 3.7609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5357 YY= -41.2794 ZZ= -39.0617 XY= 11.0287 XZ= 0.8726 YZ= -0.3348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0899 YY= -1.6538 ZZ= 0.5639 XY= 11.0287 XZ= 0.8726 YZ= -0.3348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8475 YYY= 4.1242 ZZZ= 0.8484 XYY= 8.4032 XXY= 21.2224 XXZ= 5.5146 XZZ= 0.8943 YZZ= -1.3979 YYZ= 1.4162 XYZ= -2.6957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -723.6004 YYYY= -225.2586 ZZZZ= -58.5502 XXXY= 63.6283 XXXZ= 13.4324 YYYX= 28.2777 YYYZ= 4.1729 ZZZX= -1.9002 ZZZY= -1.9725 XXYY= -148.3548 XXZZ= -132.6767 YYZZ= -47.2630 XXYZ= -0.6962 YYXZ= 2.8473 ZZXY= 2.3518 N-N= 2.898786488014D+02 E-N=-1.473348491739D+03 KE= 3.775053067960D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509121 -0.000110738 0.021082595 2 6 -0.068815919 -0.001773690 0.020558027 3 6 -0.042534608 -0.007704270 0.011794069 4 6 0.017337906 0.020503292 0.104367733 5 8 0.041656526 0.014518721 0.002398062 6 1 0.033034721 0.011330841 -0.050226585 7 8 -0.059784483 -0.040019439 -0.056313338 8 1 0.003870972 -0.002578398 -0.000861021 9 1 0.004219439 0.000383102 0.003871815 10 8 0.063531540 0.005438061 -0.052093957 11 1 -0.001051293 0.000081006 0.001424834 12 1 0.003933633 0.001517439 -0.002995548 13 1 0.004092447 -0.001585926 -0.003006686 ------------------------------------------------------------------- Cartesian Forces: Max 0.104367733 RMS 0.032090285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091353532 RMS 0.026966766 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00270 Eigenvalues --- 0.00369 0.05087 0.06358 0.07243 0.07243 Eigenvalues --- 0.09244 0.12847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22020 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 0.74643 0.74643 RFO step: Lambda=-8.48015366D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.16641088 RMS(Int)= 0.00891092 Iteration 2 RMS(Cart)= 0.01480948 RMS(Int)= 0.00052634 Iteration 3 RMS(Cart)= 0.00004155 RMS(Int)= 0.00052558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01651 0.00000 -0.02932 -0.02932 2.88086 R2 2.05980 0.00052 0.00000 0.00079 0.00079 2.06059 R3 2.05980 0.00410 0.00000 0.00622 0.00622 2.06602 R4 2.05980 0.00422 0.00000 0.00640 0.00640 2.06620 R5 2.91018 0.00561 0.00000 0.00997 0.00997 2.92015 R6 2.40940 -0.08107 0.00000 -0.06409 -0.06409 2.34531 R7 2.91018 -0.00567 0.00000 -0.01008 -0.01008 2.90010 R8 2.05980 0.00435 0.00000 0.00660 0.00660 2.06640 R9 2.05980 0.00158 0.00000 0.00240 0.00240 2.06221 R10 2.83459 -0.09004 0.00000 -0.14483 -0.14483 2.68976 R11 2.40940 -0.09135 0.00000 -0.07222 -0.07222 2.33718 R12 1.98421 -0.05542 0.00000 -0.07531 -0.07531 1.90890 A1 1.91063 -0.00262 0.00000 -0.00623 -0.00622 1.90442 A2 1.91063 0.00219 0.00000 0.00545 0.00546 1.91609 A3 1.91063 0.00220 0.00000 0.00555 0.00556 1.91619 A4 1.91063 0.00082 0.00000 0.00292 0.00293 1.91357 A5 1.91063 0.00094 0.00000 0.00338 0.00339 1.91402 A6 1.91063 -0.00354 0.00000 -0.01109 -0.01109 1.89954 A7 2.09440 -0.02268 0.00000 -0.04452 -0.04455 2.04985 A8 2.09440 -0.00474 0.00000 -0.00930 -0.00933 2.08507 A9 2.09440 0.02742 0.00000 0.05382 0.05379 2.14818 A10 1.91063 0.06725 0.00000 0.15134 0.15124 2.06188 A11 1.91063 -0.01423 0.00000 -0.01957 -0.02015 1.89048 A12 1.91063 -0.01824 0.00000 -0.03622 -0.03567 1.87497 A13 1.91063 -0.01996 0.00000 -0.03984 -0.04162 1.86902 A14 1.91063 -0.02082 0.00000 -0.04678 -0.04711 1.86353 A15 1.91063 0.00601 0.00000 -0.00894 -0.01113 1.89950 A16 2.09440 -0.00111 0.00000 -0.00218 -0.00258 2.09182 A17 2.09440 0.00227 0.00000 0.00446 0.00406 2.09846 A18 2.09440 -0.00116 0.00000 -0.00228 -0.00267 2.09172 A19 2.09440 -0.05127 0.00000 -0.13765 -0.13765 1.95675 D1 3.14159 0.00099 0.00000 0.00732 0.00718 -3.13441 D2 -0.00000 -0.00089 0.00000 -0.00688 -0.00674 -0.00674 D3 -1.04720 0.00174 0.00000 0.01043 0.01028 -1.03691 D4 2.09440 -0.00015 0.00000 -0.00377 -0.00364 2.09075 D5 1.04720 0.00010 0.00000 0.00359 0.00345 1.05065 D6 -2.09440 -0.00178 0.00000 -0.01061 -0.01047 -2.10487 D7 3.14159 -0.00020 0.00000 0.00106 0.00047 -3.14112 D8 -1.04720 0.00781 0.00000 0.03297 0.03313 -1.01407 D9 1.04720 -0.00471 0.00000 -0.01214 -0.01211 1.03508 D10 0.00000 0.00168 0.00000 0.01526 0.01494 0.01494 D11 2.09440 0.00970 0.00000 0.04717 0.04759 2.14199 D12 -2.09440 -0.00283 0.00000 0.00206 0.00235 -2.09204 D13 0.52360 0.00933 0.00000 0.06477 0.06494 0.58854 D14 -2.61799 0.00235 0.00000 0.01235 0.01248 -2.60552 D15 -1.57080 -0.00220 0.00000 0.02046 0.02139 -1.54940 D16 1.57080 -0.00918 0.00000 -0.03196 -0.03107 1.53973 D17 2.61799 0.01542 0.00000 0.08445 0.08341 2.70140 D18 -0.52360 0.00844 0.00000 0.03202 0.03094 -0.49266 D19 3.14159 -0.00507 0.00000 -0.03795 -0.03786 3.10373 D20 -0.00000 0.00191 0.00000 0.01447 0.01439 0.01439 Item Value Threshold Converged? Maximum Force 0.091354 0.000450 NO RMS Force 0.026967 0.000300 NO Maximum Displacement 0.626113 0.001800 NO RMS Displacement 0.160626 0.001200 NO Predicted change in Energy=-4.203528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053328 0.008010 -0.025794 2 6 0 -0.115008 0.011290 1.489363 3 6 0 1.169065 -0.011546 2.348733 4 6 0 1.017953 -0.009206 3.875941 5 8 0 -0.085543 -0.675299 4.479732 6 1 0 -0.051371 -0.630247 5.488293 7 8 0 1.880316 0.521298 4.586237 8 1 0 1.743858 -0.903353 2.084113 9 1 0 1.752201 0.873427 2.088632 10 8 0 -1.255816 0.046845 1.976789 11 1 0 -0.930913 0.032946 -0.494469 12 1 0 0.630270 0.883367 -0.335919 13 1 0 0.586344 -0.894479 -0.337086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524484 0.000000 3 C 2.623667 1.545277 0.000000 4 C 4.019245 2.641926 1.534668 0.000000 5 O 4.559162 3.068318 2.560423 1.423357 0.000000 6 H 5.551891 4.050563 3.424777 2.031951 1.010146 7 O 4.987202 3.719147 2.407535 1.236780 2.303864 8 H 2.853101 2.155385 1.093494 2.130043 3.022863 9 H 2.847089 2.142165 1.091273 2.124296 3.390163 10 O 2.392844 1.241084 2.453936 2.963098 2.855828 11 H 1.090416 2.145172 3.534923 4.785430 5.094991 12 H 1.093293 2.155833 2.880716 4.322817 5.111978 13 H 1.093387 2.155975 2.886651 4.326614 4.868388 6 7 8 9 10 6 H 0.000000 7 O 2.423052 0.000000 8 H 3.858222 2.882512 0.000000 9 H 4.131779 2.525556 1.776805 0.000000 10 O 3.773567 4.107268 3.148403 3.121524 0.000000 11 H 6.083327 5.827098 3.831467 3.818104 2.492563 12 H 6.056163 5.091299 3.207648 2.671568 3.099307 13 H 5.866135 5.283739 2.683677 3.220065 3.103814 11 12 13 11 H 0.000000 12 H 1.784838 0.000000 13 H 1.785204 1.778389 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645353 -0.497199 0.112936 2 6 0 -1.256245 0.107609 -0.056290 3 6 0 -0.042299 -0.816168 0.190392 4 6 0 1.363595 -0.223440 0.025046 5 8 0 1.603078 1.137798 0.365083 6 1 0 2.572497 1.394939 0.244668 7 8 0 2.300724 -0.938346 -0.349555 8 1 0 -0.108730 -1.206087 1.209843 9 1 0 -0.117440 -1.648907 -0.510875 10 8 0 -1.145112 1.296331 -0.395228 11 1 0 -3.395164 0.265525 -0.099298 12 1 0 -2.769900 -1.336728 -0.576244 13 1 0 -2.768977 -0.859818 1.137006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4751595 1.5974382 1.3045589 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 289.6802862889 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.645353 -0.497199 0.112936 2 C 2 1.9255 1.100 -1.256245 0.107609 -0.056290 3 C 3 1.9255 1.100 -0.042299 -0.816168 0.190392 4 C 4 1.9255 1.100 1.363595 -0.223440 0.025046 5 O 5 1.7500 1.100 1.603078 1.137798 0.365083 6 H 6 1.4430 1.100 2.572497 1.394939 0.244668 7 O 7 1.7500 1.100 2.300724 -0.938346 -0.349555 8 H 8 1.4430 1.100 -0.108730 -1.206087 1.209843 9 H 9 1.4430 1.100 -0.117440 -1.648907 -0.510875 10 O 10 1.7500 1.100 -1.145112 1.296331 -0.395228 11 H 11 1.4430 1.100 -3.395164 0.265525 -0.099298 12 H 12 1.4430 1.100 -2.769900 -1.336728 -0.576244 13 H 13 1.4430 1.100 -2.768977 -0.859818 1.137006 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.46D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999946 -0.003478 -0.008480 -0.004916 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4605363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 519. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1229 147. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1228 409. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.713171607 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0102 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002227730 -0.000216770 0.010456858 2 6 -0.034963435 -0.000588271 0.009823681 3 6 -0.026477494 -0.004491108 0.006684393 4 6 0.001204998 0.002311175 0.054849715 5 8 0.026001637 0.014267761 -0.013888213 6 1 0.010955454 0.005410513 -0.030793134 7 8 -0.026383660 -0.015016117 -0.022943963 8 1 0.003432970 -0.000490662 -0.002003184 9 1 0.004846988 -0.001166356 0.001097355 10 8 0.034335989 0.000027627 -0.009409297 11 1 -0.000488383 0.000074463 0.000442261 12 1 0.002660393 0.000099217 -0.002192525 13 1 0.002646813 -0.000221472 -0.002123946 ------------------------------------------------------------------- Cartesian Forces: Max 0.054849715 RMS 0.016145485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056831386 RMS 0.013176376 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.72D-02 DEPred=-4.20D-02 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9228D-01 Trust test= 8.84D-01 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00244 0.00289 Eigenvalues --- 0.00370 0.04113 0.06269 0.07203 0.07244 Eigenvalues --- 0.10594 0.13631 0.14811 0.16000 0.16000 Eigenvalues --- 0.16013 0.21701 0.24386 0.24983 0.24999 Eigenvalues --- 0.26947 0.28090 0.28519 0.28829 0.34794 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.37879 Eigenvalues --- 0.42738 0.73050 0.74698 RFO step: Lambda=-3.09612537D-02 EMin= 2.36824150D-03 Quartic linear search produced a step of 0.83027. Iteration 1 RMS(Cart)= 0.11788129 RMS(Int)= 0.01816482 Iteration 2 RMS(Cart)= 0.02758115 RMS(Int)= 0.00063208 Iteration 3 RMS(Cart)= 0.00024872 RMS(Int)= 0.00057430 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00057430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88086 -0.00578 -0.02434 -0.01106 -0.03541 2.84545 R2 2.06059 0.00026 0.00065 0.00066 0.00131 2.06190 R3 2.06602 0.00210 0.00517 0.00534 0.01051 2.07653 R4 2.06620 0.00207 0.00531 0.00504 0.01036 2.07656 R5 2.92015 -0.00920 0.00828 -0.05956 -0.05128 2.86887 R6 2.34531 -0.03525 -0.05321 -0.03407 -0.08728 2.25803 R7 2.90010 -0.01387 -0.00837 -0.07121 -0.07958 2.82053 R8 2.06640 0.00269 0.00548 0.00784 0.01332 2.07972 R9 2.06221 0.00139 0.00200 0.00477 0.00677 2.06898 R10 2.68976 -0.05683 -0.12025 -0.18006 -0.30031 2.38944 R11 2.33718 -0.03801 -0.05997 -0.03443 -0.09440 2.24278 R12 1.90890 -0.03013 -0.06253 -0.07006 -0.13259 1.77631 A1 1.90442 -0.00125 -0.00516 -0.00398 -0.00913 1.89529 A2 1.91609 0.00224 0.00453 0.01532 0.01984 1.93593 A3 1.91619 0.00217 0.00461 0.01469 0.01928 1.93547 A4 1.91357 -0.00001 0.00243 0.00077 0.00322 1.91678 A5 1.91402 0.00007 0.00282 0.00140 0.00423 1.91825 A6 1.89954 -0.00321 -0.00921 -0.02815 -0.03740 1.86214 A7 2.04985 -0.00916 -0.03699 -0.02545 -0.06252 1.98733 A8 2.08507 0.01026 -0.00774 0.07232 0.06449 2.14955 A9 2.14818 -0.00111 0.04466 -0.04696 -0.00238 2.14581 A10 2.06188 0.00163 0.12557 -0.09207 0.03300 2.09487 A11 1.89048 -0.00010 -0.01673 0.02039 0.00303 1.89352 A12 1.87497 0.00223 -0.02961 0.05885 0.02969 1.90465 A13 1.86902 0.00015 -0.03455 0.03209 -0.00435 1.86466 A14 1.86353 -0.00205 -0.03911 0.01512 -0.02496 1.83857 A15 1.89950 -0.00224 -0.00924 -0.03453 -0.04586 1.85364 A16 2.09182 -0.02242 -0.00214 -0.14126 -0.14400 1.94781 A17 2.09846 0.00965 0.00337 0.05839 0.06117 2.15963 A18 2.09172 0.01272 -0.00222 0.08298 0.08015 2.17187 A19 1.95675 -0.02628 -0.11429 -0.14427 -0.25856 1.69819 D1 -3.13441 0.00022 0.00596 0.00465 0.01069 -3.12372 D2 -0.00674 -0.00016 -0.00560 -0.00274 -0.00842 -0.01516 D3 -1.03691 0.00081 0.00854 0.01248 0.02108 -1.01583 D4 2.09075 0.00043 -0.00302 0.00509 0.00197 2.09272 D5 1.05065 -0.00041 0.00287 -0.00358 -0.00061 1.05004 D6 -2.10487 -0.00079 -0.00869 -0.01097 -0.01973 -2.12459 D7 -3.14112 -0.00012 0.00039 0.01036 0.01066 -3.13046 D8 -1.01407 0.00118 0.02750 0.00403 0.03206 -0.98202 D9 1.03508 -0.00032 -0.01006 0.00563 -0.00461 1.03047 D10 0.01494 0.00018 0.01240 0.01700 0.02915 0.04409 D11 2.14199 0.00148 0.03952 0.01068 0.05054 2.19253 D12 -2.09204 -0.00002 0.00195 0.01227 0.01387 -2.07817 D13 0.58854 0.00077 0.05392 0.00625 0.06038 0.64892 D14 -2.60552 0.00010 0.01036 0.01133 0.02203 -2.58348 D15 -1.54940 -0.00037 0.01776 0.01731 0.03600 -1.51341 D16 1.53973 -0.00103 -0.02579 0.02239 -0.00236 1.53737 D17 2.70140 0.00315 0.06925 0.03403 0.10195 2.80335 D18 -0.49266 0.00249 0.02569 0.03911 0.06359 -0.42906 D19 3.10373 -0.00085 -0.03144 -0.01341 -0.04499 3.05874 D20 0.01439 -0.00011 0.01195 -0.01776 -0.00567 0.00872 Item Value Threshold Converged? Maximum Force 0.056831 0.000450 NO RMS Force 0.013176 0.000300 NO Maximum Displacement 0.541833 0.001800 NO RMS Displacement 0.135325 0.001200 NO Predicted change in Energy=-1.918827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073229 -0.008926 0.056666 2 6 0 -0.185338 0.024200 1.539677 3 6 0 1.075959 -0.008480 2.383961 4 6 0 0.978373 0.004458 3.873270 5 8 0 -0.007875 -0.673648 4.281056 6 1 0 0.165248 -0.594559 5.201568 7 8 0 1.786162 0.507580 4.582425 8 1 0 1.656102 -0.902750 2.110268 9 1 0 1.701972 0.852265 2.127187 10 8 0 -1.280591 0.104855 2.010526 11 1 0 -0.884300 0.036289 -0.464501 12 1 0 0.704930 0.836121 -0.250462 13 1 0 0.610811 -0.924353 -0.227076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505747 0.000000 3 C 2.534121 1.518142 0.000000 4 C 3.922490 2.607732 1.492558 0.000000 5 O 4.277137 2.834368 2.283881 1.264438 0.000000 6 H 5.178942 3.730311 3.018574 1.668643 0.939984 7 O 4.866560 3.657702 2.367266 1.186826 2.169030 8 H 2.742570 2.139092 1.100543 2.095356 2.744745 9 H 2.771554 2.143082 1.094855 2.071516 3.145018 10 O 2.379777 1.194899 2.388645 2.929644 2.716833 11 H 1.091110 2.122598 3.458085 4.720891 4.877749 12 H 1.098853 2.157866 2.791272 4.215637 4.829300 13 H 1.098868 2.157549 2.805833 4.220263 4.557288 6 7 8 9 10 6 H 0.000000 7 O 2.055581 0.000000 8 H 3.445833 2.849124 0.000000 9 H 3.729161 2.480744 1.755696 0.000000 10 O 3.572447 4.022664 3.106346 3.076997 0.000000 11 H 5.796883 5.729305 3.736960 3.751195 2.507489 12 H 5.662396 4.963244 3.082442 2.578287 3.096628 13 H 5.456873 5.153947 2.560522 3.144766 3.105403 11 12 13 11 H 0.000000 12 H 1.791981 0.000000 13 H 1.792920 1.763143 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534257 -0.569382 0.125554 2 6 0 -1.220812 0.139630 -0.073036 3 6 0 -0.006203 -0.742183 0.154750 4 6 0 1.366594 -0.174914 0.008584 5 8 0 1.427006 1.013710 0.435581 6 1 0 2.352594 1.133772 0.324044 7 8 0 2.301526 -0.800572 -0.369583 8 1 0 -0.069011 -1.167948 1.167653 9 1 0 -0.044144 -1.590603 -0.536230 10 8 0 -1.139737 1.282119 -0.413517 11 1 0 -3.343400 0.134197 -0.076400 12 1 0 -2.617766 -1.435825 -0.545104 13 1 0 -2.620571 -0.954552 1.151080 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0384069 1.6960604 1.4120298 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6739944202 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.534257 -0.569382 0.125554 2 C 2 1.9255 1.100 -1.220812 0.139630 -0.073036 3 C 3 1.9255 1.100 -0.006203 -0.742183 0.154750 4 C 4 1.9255 1.100 1.366594 -0.174914 0.008584 5 O 5 1.7500 1.100 1.427006 1.013710 0.435581 6 H 6 1.4430 1.100 2.352594 1.133772 0.324044 7 O 7 1.7500 1.100 2.301526 -0.800572 -0.369583 8 H 8 1.4430 1.100 -0.069011 -1.167948 1.167653 9 H 9 1.4430 1.100 -0.044144 -1.590603 -0.536230 10 O 10 1.7500 1.100 -1.139737 1.282119 -0.413517 11 H 11 1.4430 1.100 -3.343400 0.134197 -0.076400 12 H 12 1.4430 1.100 -2.617766 -1.435825 -0.545104 13 H 13 1.4430 1.100 -2.620571 -0.954552 1.151080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 2.88D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999769 -0.016661 0.002657 -0.013314 Ang= -2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4262592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1186. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1129 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1186. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1114 1092. Error on total polarization charges = 0.00449 SCF Done: E(RB3LYP) = -381.708894701 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0073 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001306283 -0.000995748 -0.006928809 2 6 0.032546821 0.000171663 -0.009053165 3 6 0.016425614 0.007374710 -0.010302094 4 6 0.018889070 0.009981003 -0.080139849 5 8 -0.056875396 -0.038195061 0.011623915 6 1 -0.012777318 -0.010401499 0.051961509 7 8 0.040201951 0.029016537 0.039261577 8 1 0.000341309 0.001402962 -0.001053762 9 1 0.001680214 -0.001288122 -0.006032309 10 8 -0.036991220 0.002969944 0.011607570 11 1 0.000377256 -0.000102866 -0.002658217 12 1 -0.001324877 -0.000899380 0.001055179 13 1 -0.001187140 0.000965858 0.000658457 ------------------------------------------------------------------- Cartesian Forces: Max 0.080139849 RMS 0.023680911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100903667 RMS 0.020567548 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.28D-03 DEPred=-1.92D-02 R=-2.23D-01 Trust test=-2.23D-01 RLast= 5.25D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00240 0.00307 Eigenvalues --- 0.00369 0.03806 0.06003 0.07043 0.07163 Eigenvalues --- 0.10989 0.13903 0.15969 0.16000 0.16000 Eigenvalues --- 0.17360 0.23508 0.24553 0.24931 0.25012 Eigenvalues --- 0.28068 0.28489 0.28607 0.34762 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.37106 0.42159 Eigenvalues --- 0.47774 0.74064 0.79978 RFO step: Lambda=-7.82187677D-03 EMin= 2.36814467D-03 Quartic linear search produced a step of -0.50903. Iteration 1 RMS(Cart)= 0.14507231 RMS(Int)= 0.02485840 Iteration 2 RMS(Cart)= 0.03651159 RMS(Int)= 0.00080413 Iteration 3 RMS(Cart)= 0.00117831 RMS(Int)= 0.00023072 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00023072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84545 0.00719 0.01802 -0.00063 0.01739 2.86284 R2 2.06190 0.00093 -0.00067 0.00176 0.00110 2.06299 R3 2.07653 -0.00174 -0.00535 0.00166 -0.00369 2.07284 R4 2.07656 -0.00156 -0.00527 0.00179 -0.00348 2.07308 R5 2.86887 0.00955 0.02610 -0.01508 0.01102 2.87990 R6 2.25803 0.03868 0.04443 0.00012 0.04455 2.30258 R7 2.82053 0.02327 0.04051 -0.00329 0.03722 2.85774 R8 2.07972 -0.00070 -0.00678 0.00447 -0.00231 2.07741 R9 2.06898 0.00136 -0.00345 0.00483 0.00138 2.07036 R10 2.38944 0.10090 0.15287 0.02095 0.17382 2.56326 R11 2.24278 0.06312 0.04805 0.01447 0.06252 2.30529 R12 1.77631 0.04766 0.06749 0.00700 0.07449 1.85080 A1 1.89529 0.00397 0.00465 0.00968 0.01431 1.90960 A2 1.93593 -0.00154 -0.01010 0.00583 -0.00428 1.93165 A3 1.93547 -0.00096 -0.00982 0.00728 -0.00255 1.93293 A4 1.91678 -0.00107 -0.00164 0.00085 -0.00079 1.91599 A5 1.91825 -0.00128 -0.00215 0.00120 -0.00098 1.91728 A6 1.86214 0.00075 0.01904 -0.02529 -0.00627 1.85587 A7 1.98733 0.00216 0.03182 -0.02168 0.00958 1.99691 A8 2.14955 -0.00551 -0.03283 0.02818 -0.00520 2.14435 A9 2.14581 0.00336 0.00121 -0.00870 -0.00808 2.13773 A10 2.09487 -0.00204 -0.01680 -0.01334 -0.02981 2.06506 A11 1.89352 0.00110 -0.00154 0.00966 0.00822 1.90173 A12 1.90465 -0.00340 -0.01511 0.02224 0.00734 1.91199 A13 1.86466 0.00016 0.00222 0.01072 0.01313 1.87780 A14 1.83857 0.00618 0.01270 0.02238 0.03554 1.87411 A15 1.85364 -0.00200 0.02334 -0.05996 -0.03659 1.81706 A16 1.94781 0.01941 0.07330 -0.04776 0.02497 1.97279 A17 2.15963 -0.00728 -0.03114 0.01818 -0.01356 2.14608 A18 2.17187 -0.01194 -0.04080 0.02191 -0.01945 2.15242 A19 1.69819 0.04701 0.13161 -0.00324 0.12838 1.82656 D1 -3.12372 -0.00015 -0.00544 0.04122 0.03569 -3.08803 D2 -0.01516 0.00024 0.00429 -0.03186 -0.02748 -0.04265 D3 -1.01583 0.00014 -0.01073 0.05212 0.04130 -0.97453 D4 2.09272 0.00052 -0.00100 -0.02095 -0.02187 2.07086 D5 1.05004 -0.00053 0.00031 0.02897 0.02919 1.07923 D6 -2.12459 -0.00015 0.01004 -0.04411 -0.03398 -2.15857 D7 -3.13046 0.00206 -0.00543 0.09805 0.09244 -3.03802 D8 -0.98202 0.00169 -0.01632 0.11138 0.09491 -0.88711 D9 1.03047 -0.00190 0.00235 0.05740 0.05986 1.09033 D10 0.04409 0.00187 -0.01484 0.17015 0.15528 0.19937 D11 2.19253 0.00150 -0.02573 0.18348 0.15775 2.35028 D12 -2.07817 -0.00209 -0.00706 0.12951 0.12271 -1.95546 D13 0.64892 0.00061 -0.03074 0.30768 0.27696 0.92589 D14 -2.58348 0.00235 -0.01122 0.21874 0.20744 -2.37605 D15 -1.51341 0.00049 -0.01832 0.29476 0.27647 -1.23694 D16 1.53737 0.00223 0.00120 0.20582 0.20694 1.74432 D17 2.80335 -0.00006 -0.05189 0.34791 0.29613 3.09947 D18 -0.42906 0.00169 -0.03237 0.25897 0.22660 -0.20246 D19 3.05874 0.00123 0.02290 -0.13955 -0.11641 2.94234 D20 0.00872 -0.00084 0.00289 -0.04961 -0.04697 -0.03825 Item Value Threshold Converged? Maximum Force 0.100904 0.000450 NO RMS Force 0.020568 0.000300 NO Maximum Displacement 0.570441 0.001800 NO RMS Displacement 0.166747 0.001200 NO Predicted change in Energy=-1.668837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063383 -0.047972 0.032593 2 6 0 -0.176045 0.114150 1.519693 3 6 0 1.085660 0.047283 2.371825 4 6 0 0.936609 0.061603 3.876645 5 8 0 0.083266 -0.888166 4.334479 6 1 0 0.218983 -0.896423 5.304396 7 8 0 1.643877 0.735488 4.607283 8 1 0 1.651076 -0.856217 2.102572 9 1 0 1.754784 0.871576 2.101409 10 8 0 -1.268770 0.380767 1.988250 11 1 0 -0.881606 0.067229 -0.501739 12 1 0 0.785875 0.695096 -0.326635 13 1 0 0.497591 -1.031361 -0.186207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514950 0.000000 3 C 2.554629 1.523976 0.000000 4 C 3.943510 2.606912 1.512252 0.000000 5 O 4.383211 2.999150 2.394133 1.356417 0.000000 6 H 5.341908 3.937167 3.200263 1.863135 0.979401 7 O 4.903015 3.637498 2.404684 1.219909 2.268519 8 H 2.731088 2.149357 1.099320 2.121366 2.727720 9 H 2.826023 2.154110 1.095586 2.115875 3.298070 10 O 2.404795 1.218473 2.408668 2.920890 2.990482 11 H 1.091689 2.141542 3.482514 4.740906 5.023223 12 H 1.096901 2.161415 2.791275 4.253422 4.972561 13 H 1.097025 2.162423 2.837750 4.230139 4.541891 6 7 8 9 10 6 H 0.000000 7 O 2.275835 0.000000 8 H 3.507732 2.967685 0.000000 9 H 3.967824 2.512015 1.730903 0.000000 10 O 3.852460 3.933023 3.173122 3.065220 0.000000 11 H 5.987581 5.738182 3.748289 3.791293 2.539340 12 H 5.879014 5.008127 3.009351 2.620177 3.111118 13 H 5.499323 5.235768 2.568991 3.230308 3.137260 11 12 13 11 H 0.000000 12 H 1.790354 0.000000 13 H 1.791269 1.755985 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572712 -0.474602 0.250880 2 6 0 -1.233316 0.137832 -0.104106 3 6 0 -0.034306 -0.755587 0.190311 4 6 0 1.351837 -0.182255 -0.001538 5 8 0 1.539568 0.985736 0.662105 6 1 0 2.504359 1.146733 0.612268 7 8 0 2.254331 -0.795938 -0.546586 8 1 0 -0.103911 -1.116933 1.226211 9 1 0 -0.098369 -1.666424 -0.415146 10 8 0 -1.126542 1.209600 -0.673833 11 1 0 -3.372819 0.207825 -0.042222 12 1 0 -2.703739 -1.439151 -0.254756 13 1 0 -2.633395 -0.679566 1.326878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5520435 1.6023017 1.4115947 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.6262519214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.572712 -0.474602 0.250880 2 C 2 1.9255 1.100 -1.233316 0.137832 -0.104106 3 C 3 1.9255 1.100 -0.034306 -0.755587 0.190311 4 C 4 1.9255 1.100 1.351837 -0.182255 -0.001538 5 O 5 1.7500 1.100 1.539568 0.985736 0.662105 6 H 6 1.4430 1.100 2.504359 1.146733 0.612268 7 O 7 1.7500 1.100 2.254331 -0.795938 -0.546586 8 H 8 1.4430 1.100 -0.103911 -1.116933 1.226211 9 H 9 1.4430 1.100 -0.098369 -1.666424 -0.415146 10 O 10 1.7500 1.100 -1.126542 1.209600 -0.673833 11 H 11 1.4430 1.100 -3.372819 0.207825 -0.042222 12 H 12 1.4430 1.100 -2.703739 -1.439151 -0.254756 13 H 13 1.4430 1.100 -2.633395 -0.679566 1.326878 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.47D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999965 -0.007948 -0.000050 -0.002732 Ang= -0.96 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999837 0.014499 -0.003647 0.010142 Ang= 2.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4392300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 817 317. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1197. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-15 for 1185 245. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.725330944 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002698231 -0.003038251 -0.000144901 2 6 0.002081023 0.009595770 -0.001474186 3 6 0.002554148 -0.001338922 0.000683309 4 6 0.010698927 -0.007383165 0.001456616 5 8 0.007305219 0.008979293 0.001851002 6 1 -0.004489857 -0.001048298 -0.000474064 7 8 -0.010984663 -0.003218885 -0.002561499 8 1 -0.001779280 -0.001449926 0.001340831 9 1 -0.002695373 0.001844063 -0.000975251 10 8 0.001156704 -0.003384233 -0.000281046 11 1 0.000380033 -0.000124966 -0.000979557 12 1 -0.000641475 0.000782083 0.001210108 13 1 -0.000887174 -0.000214561 0.000348639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010984663 RMS 0.004011524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009679275 RMS 0.002898523 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -1.22D-02 DEPred=-1.67D-02 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-01 DXNew= 4.2426D-01 2.6756D+00 Trust test= 7.29D-01 RLast= 8.92D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00237 0.00237 0.00271 0.00367 Eigenvalues --- 0.00453 0.03889 0.06099 0.07054 0.07077 Eigenvalues --- 0.10822 0.13775 0.15930 0.16000 0.16036 Eigenvalues --- 0.17670 0.22768 0.24288 0.24929 0.25649 Eigenvalues --- 0.28104 0.28484 0.28606 0.34621 0.34803 Eigenvalues --- 0.34812 0.34813 0.34813 0.36074 0.40471 Eigenvalues --- 0.42373 0.73923 0.75811 RFO step: Lambda=-7.83437928D-03 EMin= 2.12080683D-03 Quartic linear search produced a step of -0.06349. Iteration 1 RMS(Cart)= 0.07714716 RMS(Int)= 0.03142782 Iteration 2 RMS(Cart)= 0.03588708 RMS(Int)= 0.00760836 Iteration 3 RMS(Cart)= 0.00235982 RMS(Int)= 0.00728236 Iteration 4 RMS(Cart)= 0.00000729 RMS(Int)= 0.00728235 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00728235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86284 -0.00076 0.00114 -0.01245 -0.01131 2.85153 R2 2.06299 0.00014 -0.00015 0.00124 0.00109 2.06408 R3 2.07284 -0.00029 -0.00043 0.00205 0.00162 2.07446 R4 2.07308 -0.00023 -0.00044 0.00230 0.00186 2.07494 R5 2.87990 0.00141 0.00256 -0.00071 0.00185 2.88174 R6 2.30258 -0.00188 0.00271 -0.02463 -0.02192 2.28066 R7 2.85774 -0.00001 0.00269 -0.00824 -0.00555 2.85219 R8 2.07741 -0.00005 -0.00070 0.00389 0.00319 2.08060 R9 2.07036 -0.00002 -0.00052 0.00260 0.00208 2.07244 R10 2.56326 -0.00687 0.00803 -0.06802 -0.05999 2.50327 R11 2.30529 -0.00968 0.00202 -0.03204 -0.03001 2.27528 R12 1.85080 -0.00108 0.00369 -0.02791 -0.02422 1.82658 A1 1.90960 0.00179 -0.00033 0.01051 0.01019 1.91979 A2 1.93165 -0.00215 -0.00099 -0.00785 -0.00883 1.92282 A3 1.93293 -0.00042 -0.00106 0.00323 0.00215 1.93508 A4 1.91599 -0.00010 -0.00015 -0.00083 -0.00096 1.91503 A5 1.91728 -0.00058 -0.00021 -0.00122 -0.00145 1.91583 A6 1.85587 0.00142 0.00277 -0.00435 -0.00158 1.85429 A7 1.99691 0.00455 0.00336 -0.00091 -0.00248 1.99442 A8 2.14435 -0.00206 -0.00376 0.00810 -0.00059 2.14376 A9 2.13773 -0.00230 0.00066 0.00824 0.00395 2.14167 A10 2.06506 -0.00439 -0.00020 0.01356 0.01340 2.07846 A11 1.90173 0.00188 -0.00071 0.00543 0.00473 1.90646 A12 1.91199 -0.00130 -0.00235 -0.01794 -0.02024 1.89175 A13 1.87780 0.00022 -0.00056 -0.00986 -0.01044 1.86736 A14 1.87411 0.00289 -0.00067 0.00445 0.00387 1.87798 A15 1.81706 0.00144 0.00523 0.00339 0.00863 1.82569 A16 1.97279 -0.00042 0.00756 -0.00469 -0.02606 1.94672 A17 2.14608 0.00574 -0.00302 0.05261 0.01986 2.16594 A18 2.15242 -0.00445 -0.00385 0.01625 -0.01659 2.13583 A19 1.82656 0.00702 0.00827 -0.01197 -0.00370 1.82286 D1 -3.08803 -0.00085 -0.00294 -0.08160 -0.08438 3.11077 D2 -0.04265 0.00127 0.00228 0.09512 0.09728 0.05463 D3 -0.97453 -0.00117 -0.00396 -0.08078 -0.08462 -1.05915 D4 2.07086 0.00094 0.00126 0.09593 0.09704 2.16789 D5 1.07923 -0.00103 -0.00181 -0.08906 -0.09074 0.98849 D6 -2.15857 0.00109 0.00341 0.08765 0.09092 -2.06765 D7 -3.03802 0.00146 -0.00655 0.12131 0.11472 -2.92330 D8 -0.88711 0.00004 -0.00806 0.12290 0.11487 -0.77224 D9 1.09033 0.00206 -0.00351 0.12037 0.11690 1.20724 D10 0.19937 -0.00066 -0.01171 -0.05464 -0.06642 0.13295 D11 2.35028 -0.00208 -0.01323 -0.05306 -0.06627 2.28401 D12 -1.95546 -0.00006 -0.00867 -0.05559 -0.06424 -2.01970 D13 0.92589 -0.00164 -0.02142 -0.12929 -0.15016 0.77573 D14 -2.37605 0.00369 -0.01457 0.30052 0.28535 -2.09070 D15 -1.23694 -0.00111 -0.01984 -0.13826 -0.15751 -1.39445 D16 1.74432 0.00421 -0.01299 0.29154 0.27799 2.02231 D17 3.09947 -0.00420 -0.02528 -0.13966 -0.16435 2.93512 D18 -0.20246 0.00113 -0.01843 0.29015 0.27116 0.06870 D19 2.94234 0.00539 0.01025 0.37566 0.38007 -2.96078 D20 -0.03825 -0.00104 0.00334 -0.05978 -0.05060 -0.08885 Item Value Threshold Converged? Maximum Force 0.009679 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.360170 0.001800 NO RMS Displacement 0.106245 0.001200 NO Predicted change in Energy=-6.351698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040973 -0.046406 0.069932 2 6 0 -0.138430 0.162671 1.553534 3 6 0 1.147266 0.038378 2.364100 4 6 0 1.060218 -0.057917 3.867820 5 8 0 0.108571 -0.897727 4.247095 6 1 0 0.028389 -0.756777 5.199979 7 8 0 1.561876 0.732469 4.624992 8 1 0 1.710912 -0.841588 2.017430 9 1 0 1.792000 0.892214 2.123260 10 8 0 -1.219497 0.322089 2.065806 11 1 0 -0.923806 0.026715 -0.436921 12 1 0 0.731196 0.703808 -0.337304 13 1 0 0.495016 -1.024877 -0.135159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508965 0.000000 3 C 2.548387 1.524952 0.000000 4 C 3.932295 2.615594 1.509313 0.000000 5 O 4.263567 2.905292 2.345389 1.324674 0.000000 6 H 5.179012 3.764275 3.150614 1.824205 0.966584 7 O 4.865014 3.556622 2.401103 1.204027 2.216403 8 H 2.685844 2.154948 1.101007 2.112223 2.746280 9 H 2.857141 2.140883 1.096686 2.117012 3.247844 10 O 2.389160 1.206873 2.402299 2.930658 2.830147 11 H 1.092266 2.144111 3.483560 4.740707 4.884711 12 H 1.097757 2.150430 2.813094 4.286205 4.895844 13 H 1.098009 2.159447 2.793248 4.156718 4.401097 6 7 8 9 10 6 H 0.000000 7 O 2.213605 0.000000 8 H 3.600929 3.049466 0.000000 9 H 3.910970 2.517367 1.738920 0.000000 10 O 3.541780 3.801826 3.153377 3.065528 0.000000 11 H 5.770197 5.683279 3.703988 3.831347 2.537385 12 H 5.769640 5.031425 2.982091 2.686109 3.118630 13 H 5.362212 5.185122 2.479040 3.233862 3.098084 11 12 13 11 H 0.000000 12 H 1.790924 0.000000 13 H 1.791637 1.756416 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555908 -0.435119 0.212476 2 6 0 -1.201404 0.111962 -0.165668 3 6 0 -0.034439 -0.803730 0.188137 4 6 0 1.371442 -0.258201 0.125499 5 8 0 1.451769 0.943629 0.676784 6 1 0 2.332385 1.261014 0.435817 7 8 0 2.235629 -0.699595 -0.587265 8 1 0 -0.180414 -1.201017 1.204538 9 1 0 -0.077191 -1.685688 -0.462280 10 8 0 -1.047009 1.217919 -0.623450 11 1 0 -3.334825 0.286857 -0.042638 12 1 0 -2.741775 -1.381426 -0.311956 13 1 0 -2.599428 -0.664838 1.285304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6872669 1.6591386 1.4638647 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 298.2732414849 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.555908 -0.435119 0.212476 2 C 2 1.9255 1.100 -1.201404 0.111962 -0.165668 3 C 3 1.9255 1.100 -0.034439 -0.803730 0.188137 4 C 4 1.9255 1.100 1.371442 -0.258201 0.125499 5 O 5 1.7500 1.100 1.451769 0.943629 0.676784 6 H 6 1.4430 1.100 2.332385 1.261014 0.435817 7 O 7 1.7500 1.100 2.235629 -0.699595 -0.587265 8 H 8 1.4430 1.100 -0.180414 -1.201017 1.204538 9 H 9 1.4430 1.100 -0.077191 -1.685688 -0.462280 10 O 10 1.7500 1.100 -1.047009 1.217919 -0.623450 11 H 11 1.4430 1.100 -3.334825 0.286857 -0.042638 12 H 12 1.4430 1.100 -2.741775 -1.381426 -0.311956 13 H 13 1.4430 1.100 -2.599428 -0.664838 1.285304 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.40D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999878 -0.014668 0.005408 0.000237 Ang= -1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1193. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1055 893. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1193. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 812 736. Error on total polarization charges = 0.00445 SCF Done: E(RB3LYP) = -381.719502435 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0085 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001658151 0.004876054 -0.005254620 2 6 0.008101292 -0.018059861 0.000295110 3 6 0.026101374 -0.006310898 -0.002994102 4 6 -0.032468379 0.028692610 -0.025328595 5 8 -0.002171166 -0.021653865 0.002617550 6 1 -0.004246778 -0.003535888 0.011970477 7 8 0.021971900 0.006361637 0.016398838 8 1 -0.003088343 0.000690822 -0.004249309 9 1 0.000015466 -0.000101111 0.000510204 10 8 -0.014279089 0.008205663 0.004921176 11 1 0.000438713 0.000385518 -0.000005632 12 1 -0.000731342 -0.000049887 -0.000744578 13 1 -0.001301798 0.000499208 0.001863480 ------------------------------------------------------------------- Cartesian Forces: Max 0.032468379 RMS 0.011845331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024748729 RMS 0.007167213 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 5.83D-03 DEPred=-6.35D-03 R=-9.18D-01 Trust test=-9.18D-01 RLast= 7.51D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00237 0.00283 0.00358 Eigenvalues --- 0.03771 0.04456 0.05624 0.06999 0.07119 Eigenvalues --- 0.10782 0.13774 0.15080 0.15962 0.16055 Eigenvalues --- 0.16207 0.22513 0.23233 0.24515 0.24919 Eigenvalues --- 0.27784 0.28500 0.28601 0.34725 0.34799 Eigenvalues --- 0.34812 0.34813 0.34816 0.36889 0.41001 Eigenvalues --- 0.43381 0.74174 0.78381 RFO step: Lambda=-2.74727458D-03 EMin= 2.28288769D-03 Quartic linear search produced a step of -0.70168. Iteration 1 RMS(Cart)= 0.06497953 RMS(Int)= 0.02579009 Iteration 2 RMS(Cart)= 0.02703983 RMS(Int)= 0.00170868 Iteration 3 RMS(Cart)= 0.00084826 RMS(Int)= 0.00141924 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00141924 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85153 0.00329 0.00794 -0.00068 0.00725 2.85878 R2 2.06408 -0.00036 -0.00076 0.00009 -0.00068 2.06341 R3 2.07446 -0.00022 -0.00114 -0.00086 -0.00200 2.07246 R4 2.07494 -0.00133 -0.00130 -0.00161 -0.00291 2.07202 R5 2.88174 0.00425 -0.00129 0.00811 0.00682 2.88856 R6 2.28066 0.01596 0.01538 0.00120 0.01658 2.29724 R7 2.85219 0.00598 0.00390 0.00269 0.00659 2.85878 R8 2.08060 -0.00080 -0.00224 -0.00061 -0.00285 2.07775 R9 2.07244 -0.00018 -0.00146 -0.00023 -0.00169 2.07074 R10 2.50327 0.02475 0.04209 -0.01367 0.02842 2.53169 R11 2.27528 0.02365 0.02106 -0.00846 0.01260 2.28788 R12 1.82658 0.01164 0.01700 0.00064 0.01763 1.84421 A1 1.91979 0.00020 -0.00715 0.01088 0.00374 1.92352 A2 1.92282 0.00170 0.00620 -0.01094 -0.00475 1.91807 A3 1.93508 -0.00269 -0.00151 -0.00666 -0.00816 1.92692 A4 1.91503 -0.00080 0.00067 -0.00329 -0.00263 1.91240 A5 1.91583 0.00063 0.00101 -0.00293 -0.00190 1.91393 A6 1.85429 0.00099 0.00111 0.01278 0.01390 1.86819 A7 1.99442 0.00112 0.00174 0.01785 0.02286 2.01728 A8 2.14376 -0.00207 0.00041 -0.01275 -0.00907 2.13469 A9 2.14167 0.00128 -0.00277 -0.01194 -0.01143 2.13024 A10 2.07846 -0.00873 -0.00940 -0.04070 -0.05043 2.02803 A11 1.90646 -0.00121 -0.00332 0.00726 0.00409 1.91055 A12 1.89175 0.00252 0.01421 -0.01992 -0.00613 1.88562 A13 1.86736 0.00722 0.00732 0.01474 0.02187 1.88923 A14 1.87798 0.00167 -0.00271 0.01200 0.00846 1.88643 A15 1.82569 -0.00056 -0.00606 0.03724 0.03089 1.85658 A16 1.94672 0.00648 0.01829 0.00529 0.02147 1.96820 A17 2.16594 -0.00030 -0.01393 0.02965 0.01328 2.17922 A18 2.13583 -0.00171 0.01164 -0.01504 -0.00520 2.13062 A19 1.82286 0.01096 0.00260 0.05640 0.05900 1.88186 D1 3.11077 0.00197 0.05921 -0.02399 0.03511 -3.13730 D2 0.05463 -0.00227 -0.06826 0.06423 -0.00394 0.05070 D3 -1.05915 0.00219 0.05938 -0.02810 0.03119 -1.02797 D4 2.16789 -0.00204 -0.06809 0.06012 -0.00786 2.16003 D5 0.98849 0.00282 0.06367 -0.02319 0.04039 1.02887 D6 -2.06765 -0.00141 -0.06380 0.06503 0.00134 -2.06631 D7 -2.92330 -0.00339 -0.08050 0.06637 -0.01401 -2.93731 D8 -0.77224 -0.00129 -0.08060 0.06146 -0.01910 -0.79134 D9 1.20724 -0.00124 -0.08203 0.09857 0.01622 1.22346 D10 0.13295 0.00066 0.04661 -0.02178 0.02506 0.15800 D11 2.28401 0.00276 0.04650 -0.02669 0.01996 2.30397 D12 -2.01970 0.00280 0.04507 0.01042 0.05529 -1.96441 D13 0.77573 0.00964 0.10536 0.18705 0.29373 1.06946 D14 -2.09070 -0.00749 -0.20022 0.11297 -0.08879 -2.17949 D15 -1.39445 0.01147 0.11052 0.19464 0.30684 -1.08761 D16 2.02231 -0.00566 -0.19506 0.12057 -0.07569 1.94662 D17 2.93512 0.00798 0.11532 0.13969 0.25631 -3.09175 D18 0.06870 -0.00915 -0.19027 0.06561 -0.12621 -0.05751 D19 -2.96078 -0.00985 -0.26669 0.18345 -0.07859 -3.03938 D20 -0.08885 0.00716 0.03550 0.26415 0.29501 0.20616 Item Value Threshold Converged? Maximum Force 0.024749 0.000450 NO RMS Force 0.007167 0.000300 NO Maximum Displacement 0.254809 0.001800 NO RMS Displacement 0.086021 0.001200 NO Predicted change in Energy=-3.195589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037138 -0.059431 0.047254 2 6 0 -0.124354 0.192985 1.530082 3 6 0 1.149586 0.061681 2.364546 4 6 0 0.965049 0.037663 3.865856 5 8 0 0.222270 -0.997327 4.280466 6 1 0 0.071154 -0.891616 5.238796 7 8 0 1.511912 0.788483 4.642379 8 1 0 1.688626 -0.850018 2.069355 9 1 0 1.806251 0.902962 2.115959 10 8 0 -1.203763 0.434873 2.034227 11 1 0 -0.920910 0.061328 -0.462476 12 1 0 0.768012 0.641783 -0.373308 13 1 0 0.423711 -1.070316 -0.128571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512803 0.000000 3 C 2.573334 1.528559 0.000000 4 C 3.930925 2.582008 1.512800 0.000000 5 O 4.339816 3.016886 2.377428 1.339712 0.000000 6 H 5.257927 3.868998 3.214515 1.883500 0.975914 7 O 4.899907 3.566283 2.418273 1.210693 2.232325 8 H 2.727881 2.159992 1.099498 2.130483 2.657237 9 H 2.887127 2.138821 1.095791 2.125677 3.287124 10 O 2.394208 1.215646 2.405542 2.866424 3.021648 11 H 1.091908 2.149913 3.504142 4.721426 4.992305 12 H 1.096699 2.149565 2.824528 4.286525 4.964083 13 H 1.096468 2.155791 2.832657 4.180444 4.414239 6 7 8 9 10 6 H 0.000000 7 O 2.292211 0.000000 8 H 3.558554 3.055546 0.000000 9 H 3.997897 2.546083 1.757540 0.000000 10 O 3.695166 3.781850 3.165137 3.047289 0.000000 11 H 5.864879 5.701484 3.748386 3.846308 2.540289 12 H 5.859406 5.072674 3.006593 2.709724 3.118802 13 H 5.381901 5.234623 2.545471 3.292895 3.097088 11 12 13 11 H 0.000000 12 H 1.788110 0.000000 13 H 1.788887 1.763440 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579984 -0.392533 0.272125 2 6 0 -1.218482 0.101600 -0.164584 3 6 0 -0.039610 -0.797822 0.206623 4 6 0 1.338609 -0.200348 0.027459 5 8 0 1.535145 0.886507 0.785712 6 1 0 2.402367 1.264788 0.546468 7 8 0 2.226493 -0.693861 -0.631239 8 1 0 -0.141028 -1.121870 1.252378 9 1 0 -0.099210 -1.705042 -0.405062 10 8 0 -1.064311 1.167170 -0.729020 11 1 0 -3.354579 0.310794 -0.040282 12 1 0 -2.778568 -1.377165 -0.168119 13 1 0 -2.610802 -0.515416 1.361249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6004143 1.5975348 1.4609990 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.9699049635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.579984 -0.392533 0.272125 2 C 2 1.9255 1.100 -1.218482 0.101600 -0.164584 3 C 3 1.9255 1.100 -0.039610 -0.797822 0.206623 4 C 4 1.9255 1.100 1.338609 -0.200348 0.027459 5 O 5 1.7500 1.100 1.535145 0.886507 0.785712 6 H 6 1.4430 1.100 2.402367 1.264788 0.546468 7 O 7 1.7500 1.100 2.226493 -0.693861 -0.631239 8 H 8 1.4430 1.100 -0.141028 -1.121870 1.252378 9 H 9 1.4430 1.100 -0.099210 -1.705042 -0.405062 10 O 10 1.7500 1.100 -1.064311 1.167170 -0.729020 11 H 11 1.4430 1.100 -3.354579 0.310794 -0.040282 12 H 12 1.4430 1.100 -2.778568 -1.377165 -0.168119 13 H 13 1.4430 1.100 -2.610802 -0.515416 1.361249 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.39D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999954 -0.008396 0.001900 0.004139 Ang= -1.09 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 0.006330 -0.003903 0.003876 Ang= 0.96 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4348848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1193. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1181 181. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1193. Iteration 1 A^-1*A deviation from orthogonality is 9.72D-16 for 940 64. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.726627066 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0089 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001353701 0.003757715 -0.000661255 2 6 -0.001427479 -0.011201544 -0.000041772 3 6 0.003325215 0.002315386 -0.001243396 4 6 0.007060726 -0.004323965 -0.000377037 5 8 -0.010777975 -0.004038017 -0.003582648 6 1 0.003259170 -0.001142103 0.001019069 7 8 -0.000048899 0.010094533 0.002233492 8 1 -0.001614994 0.000823918 -0.000513076 9 1 0.000692948 -0.000465246 0.000689635 10 8 -0.002127602 0.004368600 0.002342469 11 1 0.000012989 0.000244309 0.000509693 12 1 0.000282625 -0.000502740 -0.001044158 13 1 0.000009573 0.000069155 0.000668986 ------------------------------------------------------------------- Cartesian Forces: Max 0.011201544 RMS 0.003692467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007671967 RMS 0.002454840 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.30D-03 DEPred=-3.20D-03 R= 4.06D-01 Trust test= 4.06D-01 RLast= 6.23D-01 DXMaxT set to 2.12D-01 ITU= 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.00237 0.00281 0.00888 Eigenvalues --- 0.02920 0.04272 0.05448 0.07041 0.07159 Eigenvalues --- 0.10330 0.13596 0.15354 0.15964 0.16151 Eigenvalues --- 0.16355 0.22786 0.23456 0.24516 0.25268 Eigenvalues --- 0.27855 0.28508 0.28642 0.34750 0.34802 Eigenvalues --- 0.34812 0.34815 0.34841 0.37707 0.40596 Eigenvalues --- 0.43740 0.74097 0.81839 RFO step: Lambda=-4.17464828D-03 EMin= 1.66897588D-03 Quartic linear search produced a step of -0.32201. Iteration 1 RMS(Cart)= 0.07676936 RMS(Int)= 0.01939833 Iteration 2 RMS(Cart)= 0.01646473 RMS(Int)= 0.00332825 Iteration 3 RMS(Cart)= 0.00045345 RMS(Int)= 0.00330643 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00330643 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00330643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85878 0.00010 0.00131 -0.00359 -0.00228 2.85650 R2 2.06341 -0.00022 -0.00013 -0.00020 -0.00033 2.06308 R3 2.07246 0.00027 0.00012 -0.00023 -0.00011 2.07235 R4 2.07202 -0.00016 0.00034 -0.00185 -0.00151 2.07051 R5 2.88856 0.00033 -0.00279 0.01490 0.01211 2.90067 R6 2.29724 0.00373 0.00172 -0.00044 0.00128 2.29852 R7 2.85878 -0.00065 -0.00033 0.00409 0.00375 2.86253 R8 2.07775 -0.00134 -0.00011 -0.00284 -0.00295 2.07480 R9 2.07074 -0.00009 -0.00012 -0.00042 -0.00055 2.07020 R10 2.53169 0.00738 0.01017 -0.01145 -0.00128 2.53040 R11 2.28788 0.00767 0.00561 -0.01070 -0.00509 2.28279 R12 1.84421 0.00037 0.00212 -0.00352 -0.00140 1.84281 A1 1.92352 -0.00080 -0.00448 0.01045 0.00596 1.92948 A2 1.91807 0.00200 0.00437 -0.00602 -0.00165 1.91642 A3 1.92692 -0.00119 0.00193 -0.01348 -0.01154 1.91538 A4 1.91240 -0.00024 0.00115 -0.00319 -0.00205 1.91035 A5 1.91393 0.00063 0.00108 -0.00240 -0.00132 1.91261 A6 1.86819 -0.00036 -0.00397 0.01466 0.01070 1.87889 A7 2.01728 0.00010 -0.00656 0.02471 0.01228 2.02956 A8 2.13469 0.00160 0.00311 -0.01166 -0.01440 2.12030 A9 2.13024 -0.00159 0.00241 -0.00600 -0.00955 2.12069 A10 2.02803 -0.00511 0.01193 -0.04491 -0.03312 1.99491 A11 1.91055 0.00050 -0.00284 0.00466 0.00187 1.91242 A12 1.88562 0.00224 0.00849 -0.02471 -0.01636 1.86925 A13 1.88923 0.00232 -0.00368 0.01697 0.01317 1.90240 A14 1.88643 0.00084 -0.00397 0.01037 0.00608 1.89252 A15 1.85658 -0.00047 -0.01273 0.04574 0.03292 1.88950 A16 1.96820 -0.00473 0.00148 0.00229 -0.00836 1.95984 A17 2.17922 -0.00105 -0.01067 0.03427 0.01129 2.19051 A18 2.13062 0.00610 0.00702 -0.00712 -0.01220 2.11842 A19 1.88186 -0.00140 -0.01780 0.05605 0.03825 1.92011 D1 -3.13730 0.00099 0.01587 0.10653 0.12206 -3.01524 D2 0.05070 -0.00139 -0.03006 -0.06234 -0.09207 -0.04137 D3 -1.02797 0.00146 0.01721 0.10538 0.12226 -0.90571 D4 2.16003 -0.00092 -0.02872 -0.06349 -0.09187 2.06816 D5 1.02887 0.00152 0.01621 0.11150 0.12739 1.15626 D6 -2.06631 -0.00086 -0.02971 -0.05736 -0.08674 -2.15306 D7 -2.93731 -0.00131 -0.03243 -0.06048 -0.09289 -3.03020 D8 -0.79134 -0.00158 -0.03084 -0.06722 -0.09803 -0.88937 D9 1.22346 -0.00065 -0.04287 -0.02404 -0.06705 1.15641 D10 0.15800 0.00116 0.01332 0.10775 0.12116 0.27916 D11 2.30397 0.00089 0.01491 0.10101 0.11601 2.41999 D12 -1.96441 0.00182 0.00288 0.14419 0.14699 -1.81742 D13 1.06946 -0.00174 -0.04623 0.00581 -0.04043 1.02903 D14 -2.17949 0.00189 -0.06329 0.31094 0.24757 -1.93193 D15 -1.08761 -0.00059 -0.04808 0.01833 -0.02962 -1.11724 D16 1.94662 0.00304 -0.06514 0.32346 0.25837 2.20499 D17 -3.09175 -0.00166 -0.02961 -0.04925 -0.07887 3.11256 D18 -0.05751 0.00197 -0.04668 0.25588 0.20912 0.15161 D19 -3.03938 -0.00156 -0.09708 0.06192 -0.03708 -3.07646 D20 0.20616 -0.00460 -0.07870 -0.23641 -0.31318 -0.10702 Item Value Threshold Converged? Maximum Force 0.007672 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.359039 0.001800 NO RMS Displacement 0.085994 0.001200 NO Predicted change in Energy=-3.351954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025366 -0.053132 0.054078 2 6 0 -0.102304 0.102805 1.552178 3 6 0 1.200709 0.012550 2.358493 4 6 0 1.006108 0.022006 3.860697 5 8 0 0.237013 -0.990924 4.279592 6 1 0 0.085173 -0.919569 5.240227 7 8 0 1.321917 0.920825 4.603431 8 1 0 1.746766 -0.896651 2.074515 9 1 0 1.810854 0.879630 2.082779 10 8 0 -1.145183 0.458565 2.067232 11 1 0 -0.928549 0.152756 -0.435348 12 1 0 0.788007 0.636323 -0.327564 13 1 0 0.348807 -1.072130 -0.185746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511595 0.000000 3 C 2.587678 1.534970 0.000000 4 C 3.931648 2.562102 1.514786 0.000000 5 O 4.333500 2.958068 2.371980 1.339032 0.000000 6 H 5.258369 3.831724 3.227640 1.907299 0.975175 7 O 4.829726 3.465214 2.424747 1.208000 2.221862 8 H 2.785123 2.165828 1.097938 2.140783 2.674062 9 H 2.858957 2.131940 1.095501 2.131696 3.286630 10 O 2.384284 1.216324 2.405613 2.834635 2.984296 11 H 1.091733 2.153006 3.515529 4.713385 4.989709 12 H 1.096640 2.147260 2.788247 4.238689 4.917054 13 H 1.095668 2.145776 2.894032 4.242980 4.467476 6 7 8 9 10 6 H 0.000000 7 O 2.306967 0.000000 8 H 3.575354 3.143108 0.000000 9 H 4.023006 2.567965 1.777455 0.000000 10 O 3.671639 3.568273 3.193750 2.985916 0.000000 11 H 5.864271 5.571698 3.815492 3.791257 2.530485 12 H 5.823665 4.967969 3.006528 2.629670 3.082835 13 H 5.434516 5.277787 2.663431 3.330639 3.106597 11 12 13 11 H 0.000000 12 H 1.786622 0.000000 13 H 1.787257 1.769695 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588759 -0.328803 0.217998 2 6 0 -1.183512 0.136493 -0.088106 3 6 0 -0.052053 -0.837310 0.269164 4 6 0 1.340235 -0.269227 0.086429 5 8 0 1.542956 0.826885 0.828353 6 1 0 2.425253 1.197864 0.641558 7 8 0 2.132778 -0.612489 -0.758148 8 1 0 -0.168400 -1.170897 1.308708 9 1 0 -0.158984 -1.709381 -0.385191 10 8 0 -0.975146 1.140545 -0.742251 11 1 0 -3.321292 0.372428 -0.186416 12 1 0 -2.754483 -1.321618 -0.217289 13 1 0 -2.722257 -0.414833 1.302094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5718710 1.6224907 1.5178059 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.2623635609 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.588759 -0.328803 0.217998 2 C 2 1.9255 1.100 -1.183512 0.136493 -0.088106 3 C 3 1.9255 1.100 -0.052053 -0.837310 0.269164 4 C 4 1.9255 1.100 1.340235 -0.269227 0.086429 5 O 5 1.7500 1.100 1.542956 0.826885 0.828353 6 H 6 1.4430 1.100 2.425253 1.197864 0.641558 7 O 7 1.7500 1.100 2.132778 -0.612489 -0.758148 8 H 8 1.4430 1.100 -0.168400 -1.170897 1.308708 9 H 9 1.4430 1.100 -0.158984 -1.709381 -0.385191 10 O 10 1.7500 1.100 -0.975146 1.140545 -0.742251 11 H 11 1.4430 1.100 -3.321292 0.372428 -0.186416 12 H 12 1.4430 1.100 -2.754483 -1.321618 -0.217289 13 H 13 1.4430 1.100 -2.722257 -0.414833 1.302094 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999873 -0.013259 0.000944 0.008768 Ang= -1.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4377792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1205. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 977 29. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1205. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 1096 640. Error on total polarization charges = 0.00445 SCF Done: E(RB3LYP) = -381.724824881 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0089 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002216662 -0.005778776 0.000851634 2 6 -0.000492095 0.017334068 -0.001457653 3 6 0.005670281 -0.011027917 0.001832107 4 6 -0.025434598 0.011419238 -0.002890690 5 8 0.000994465 -0.018773508 -0.005218146 6 1 0.002183060 0.004196335 0.000116063 7 8 0.014689987 0.008381622 0.005240266 8 1 0.000760824 0.001737507 -0.002030213 9 1 0.001333883 -0.001695403 0.000145069 10 8 -0.003265824 -0.004686463 0.003956867 11 1 -0.000387132 -0.000023247 0.001551504 12 1 0.000580852 -0.000948743 -0.000015145 13 1 0.001149636 -0.000134712 -0.002081663 ------------------------------------------------------------------- Cartesian Forces: Max 0.025434598 RMS 0.007287809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013305222 RMS 0.003998942 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.80D-03 DEPred=-3.35D-03 R=-5.38D-01 Trust test=-5.38D-01 RLast= 6.55D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00237 0.00318 0.02336 Eigenvalues --- 0.04035 0.05052 0.05552 0.07047 0.07206 Eigenvalues --- 0.09987 0.13328 0.15395 0.15963 0.16131 Eigenvalues --- 0.16467 0.22743 0.23364 0.24548 0.24704 Eigenvalues --- 0.27442 0.28495 0.28593 0.34693 0.34794 Eigenvalues --- 0.34809 0.34812 0.34825 0.36419 0.39820 Eigenvalues --- 0.43376 0.74131 0.78514 RFO step: Lambda=-2.36002355D-03 EMin= 1.93222828D-03 Quartic linear search produced a step of -0.63240. Iteration 1 RMS(Cart)= 0.09555569 RMS(Int)= 0.00632442 Iteration 2 RMS(Cart)= 0.00877923 RMS(Int)= 0.00132798 Iteration 3 RMS(Cart)= 0.00003448 RMS(Int)= 0.00132753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85650 0.00071 0.00144 0.00081 0.00225 2.85875 R2 2.06308 -0.00037 0.00021 -0.00086 -0.00065 2.06242 R3 2.07235 -0.00019 0.00007 0.00025 0.00032 2.07267 R4 2.07051 0.00093 0.00096 0.00056 0.00152 2.07203 R5 2.90067 -0.00097 -0.00766 -0.00024 -0.00790 2.89277 R6 2.29852 0.00310 -0.00081 0.00608 0.00528 2.30379 R7 2.86253 -0.00172 -0.00237 -0.00435 -0.00672 2.85581 R8 2.07480 -0.00054 0.00186 -0.00362 -0.00176 2.07304 R9 2.07020 -0.00063 0.00035 -0.00101 -0.00066 2.06953 R10 2.53040 0.00759 0.00081 0.02298 0.02379 2.55420 R11 2.28279 0.01331 0.00322 0.01390 0.01712 2.29991 R12 1.84281 0.00009 0.00088 0.00064 0.00153 1.84434 A1 1.92948 -0.00263 -0.00377 -0.00931 -0.01305 1.91644 A2 1.91642 0.00019 0.00105 0.00923 0.01028 1.92670 A3 1.91538 0.00321 0.00730 0.00118 0.00848 1.92385 A4 1.91035 0.00104 0.00130 0.00262 0.00395 1.91430 A5 1.91261 -0.00001 0.00084 0.00188 0.00274 1.91535 A6 1.87889 -0.00177 -0.00676 -0.00547 -0.01226 1.86663 A7 2.02956 -0.00445 -0.00777 -0.00047 -0.01167 2.01789 A8 2.12030 0.00475 0.00910 0.01485 0.02045 2.14075 A9 2.12069 0.00029 0.00604 -0.00043 0.00223 2.12292 A10 1.99491 -0.00434 0.02095 -0.02148 -0.00040 1.99451 A11 1.91242 0.00101 -0.00118 0.00263 0.00139 1.91381 A12 1.86925 0.00152 0.01035 0.00941 0.01991 1.88916 A13 1.90240 0.00292 -0.00833 0.01417 0.00592 1.90832 A14 1.89252 0.00078 -0.00385 0.00122 -0.00228 1.89023 A15 1.88950 -0.00189 -0.02082 -0.00569 -0.02642 1.86309 A16 1.95984 -0.00503 0.00529 -0.02276 -0.01348 1.94636 A17 2.19051 -0.00348 -0.00714 -0.01002 -0.01317 2.17733 A18 2.11842 0.01002 0.00771 0.02919 0.04091 2.15934 A19 1.92011 -0.00869 -0.02419 -0.02916 -0.05335 1.86676 D1 -3.01524 -0.00173 -0.07719 -0.03843 -0.11612 -3.13137 D2 -0.04137 0.00208 0.05822 0.05322 0.11197 0.07059 D3 -0.90571 -0.00200 -0.07732 -0.03513 -0.11298 -1.01869 D4 2.06816 0.00181 0.05810 0.05652 0.11511 2.18327 D5 1.15626 -0.00211 -0.08056 -0.03555 -0.11660 1.03966 D6 -2.15306 0.00169 0.05486 0.05610 0.11149 -2.04157 D7 -3.03020 0.00167 0.05874 0.08456 0.14264 -2.88756 D8 -0.88937 0.00316 0.06199 0.08980 0.15118 -0.73819 D9 1.15641 0.00231 0.04240 0.08970 0.13164 1.28805 D10 0.27916 -0.00260 -0.07662 -0.00870 -0.08482 0.19434 D11 2.41999 -0.00110 -0.07337 -0.00345 -0.07628 2.34371 D12 -1.81742 -0.00196 -0.09296 -0.00356 -0.09582 -1.91324 D13 1.02903 0.00620 0.02557 0.12112 0.14637 1.17540 D14 -1.93193 -0.00419 -0.15656 0.14042 -0.01575 -1.94768 D15 -1.11724 0.00572 0.01873 0.12201 0.14030 -0.97693 D16 2.20499 -0.00468 -0.16339 0.14131 -0.02183 2.18317 D17 3.11256 0.00591 0.04988 0.12024 0.16982 -3.00080 D18 0.15161 -0.00448 -0.13225 0.13954 0.00769 0.15930 D19 -3.07646 -0.00376 0.02345 -0.23760 -0.21513 2.99159 D20 -0.10702 0.00464 0.19806 -0.26031 -0.06127 -0.16829 Item Value Threshold Converged? Maximum Force 0.013305 0.000450 NO RMS Force 0.003999 0.000300 NO Maximum Displacement 0.283301 0.001800 NO RMS Displacement 0.097158 0.001200 NO Predicted change in Energy=-2.423312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035134 -0.072355 0.057667 2 6 0 -0.101275 0.249074 1.529604 3 6 0 1.166587 0.065146 2.367466 4 6 0 0.928816 0.053144 3.859826 5 8 0 0.230886 -1.039475 4.241877 6 1 0 0.235089 -1.053059 5.217756 7 8 0 1.296742 0.922528 4.627965 8 1 0 1.672254 -0.862669 2.072702 9 1 0 1.853086 0.886194 2.135188 10 8 0 -1.161964 0.571012 2.037086 11 1 0 -0.916331 0.100463 -0.448271 12 1 0 0.814567 0.549865 -0.398755 13 1 0 0.341092 -1.116814 -0.075546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512786 0.000000 3 C 2.575707 1.530790 0.000000 4 C 3.907791 2.555272 1.511230 0.000000 5 O 4.298983 3.021112 2.368363 1.351623 0.000000 6 H 5.256261 3.925705 3.200347 1.883856 0.975983 7 O 4.844489 3.465233 2.421136 1.217061 2.265960 8 H 2.713876 2.162484 1.097008 2.141314 2.610387 9 H 2.922303 2.142938 1.095150 2.126647 3.282968 10 O 2.401055 1.219115 2.405660 2.821688 3.065094 11 H 1.091387 2.144385 3.502595 4.686844 4.961154 12 H 1.096810 2.155877 2.830345 4.288974 4.939853 13 H 1.096472 2.153566 2.836685 4.147454 4.319522 6 7 8 9 10 6 H 0.000000 7 O 2.319031 0.000000 8 H 3.463099 3.139635 0.000000 9 H 3.985078 2.554364 1.759297 0.000000 10 O 3.834843 3.589074 3.176397 3.033066 0.000000 11 H 5.895782 5.598362 3.739479 3.867984 2.541407 12 H 5.869442 5.063525 2.973042 2.759077 3.136948 13 H 5.294747 5.214902 2.539990 3.344475 3.093727 11 12 13 11 H 0.000000 12 H 1.788972 0.000000 13 H 1.789357 1.762515 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570317 -0.324934 0.294921 2 6 0 -1.196999 0.092735 -0.182646 3 6 0 -0.044181 -0.824136 0.234101 4 6 0 1.328411 -0.218931 0.050980 5 8 0 1.530586 0.816248 0.896209 6 1 0 2.471396 1.064988 0.821727 7 8 0 2.148972 -0.594671 -0.765560 8 1 0 -0.171900 -1.124709 1.281369 9 1 0 -0.099577 -1.738751 -0.365704 10 8 0 -1.001714 1.123822 -0.803101 11 1 0 -3.317935 0.385294 -0.062529 12 1 0 -2.812207 -1.330693 -0.069678 13 1 0 -2.594018 -0.367721 1.390301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4423188 1.5999159 1.5278832 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.2324334886 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.570317 -0.324934 0.294921 2 C 2 1.9255 1.100 -1.196999 0.092735 -0.182646 3 C 3 1.9255 1.100 -0.044181 -0.824136 0.234101 4 C 4 1.9255 1.100 1.328411 -0.218931 0.050980 5 O 5 1.7500 1.100 1.530586 0.816248 0.896209 6 H 6 1.4430 1.100 2.471396 1.064988 0.821727 7 O 7 1.7500 1.100 2.148972 -0.594671 -0.765560 8 H 8 1.4430 1.100 -0.171900 -1.124709 1.281369 9 H 9 1.4430 1.100 -0.099577 -1.738751 -0.365704 10 O 10 1.7500 1.100 -1.001714 1.123822 -0.803101 11 H 11 1.4430 1.100 -3.317935 0.385294 -0.062529 12 H 12 1.4430 1.100 -2.812207 -1.330693 -0.069678 13 H 13 1.4430 1.100 -2.594018 -0.367721 1.390301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.56D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999912 -0.011817 -0.000215 0.006014 Ang= -1.52 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000778 -0.001224 -0.002617 Ang= 0.34 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4327203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1200. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 479 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1192 397. Error on total polarization charges = 0.00446 SCF Done: E(RB3LYP) = -381.727455141 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490874 0.004305182 -0.000315420 2 6 -0.004559544 -0.010457232 0.002246437 3 6 0.003856027 0.001890229 -0.000970699 4 6 -0.004591063 0.006888062 0.000501995 5 8 0.007620053 0.000397608 0.000784385 6 1 -0.003709153 0.001254796 0.001056995 7 8 -0.000742176 -0.007547129 -0.001892850 8 1 -0.001368648 0.000158588 -0.000662322 9 1 0.000346533 0.000299753 0.000144766 10 8 0.002840018 0.002975565 -0.001061561 11 1 -0.000081584 0.000111172 -0.000327615 12 1 0.000126966 -0.000313139 -0.000335007 13 1 -0.000228303 0.000036547 0.000830897 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457232 RMS 0.003203829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006806655 RMS 0.001750803 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -8.28D-04 DEPred=-2.42D-03 R= 3.42D-01 Trust test= 3.42D-01 RLast= 6.43D-01 DXMaxT set to 1.06D-01 ITU= 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00237 0.00238 0.01414 0.02156 Eigenvalues --- 0.03752 0.04765 0.05638 0.07066 0.07134 Eigenvalues --- 0.10075 0.12315 0.14568 0.15948 0.16087 Eigenvalues --- 0.16610 0.23330 0.23600 0.24070 0.24879 Eigenvalues --- 0.26938 0.28512 0.28588 0.33899 0.34771 Eigenvalues --- 0.34812 0.34818 0.34840 0.35196 0.39429 Eigenvalues --- 0.43250 0.74128 0.76824 RFO step: Lambda=-1.59374712D-03 EMin= 1.63165537D-03 Quartic linear search produced a step of -0.37446. Iteration 1 RMS(Cart)= 0.05637989 RMS(Int)= 0.00800936 Iteration 2 RMS(Cart)= 0.00701998 RMS(Int)= 0.00056098 Iteration 3 RMS(Cart)= 0.00017149 RMS(Int)= 0.00053620 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00053620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85875 -0.00071 0.00001 -0.00097 -0.00096 2.85779 R2 2.06242 0.00024 0.00037 -0.00036 0.00001 2.06243 R3 2.07267 0.00005 -0.00008 0.00025 0.00017 2.07284 R4 2.07203 -0.00020 -0.00000 0.00065 0.00064 2.07267 R5 2.89277 0.00021 -0.00158 -0.00137 -0.00295 2.88983 R6 2.30379 -0.00213 -0.00245 0.00290 0.00045 2.30424 R7 2.85581 0.00066 0.00111 -0.00465 -0.00354 2.85227 R8 2.07304 -0.00059 0.00176 -0.00358 -0.00182 2.07123 R9 2.06953 0.00042 0.00045 -0.00028 0.00018 2.06971 R10 2.55420 -0.00285 -0.00843 0.01192 0.00349 2.55769 R11 2.29991 -0.00681 -0.00451 0.00696 0.00245 2.30236 R12 1.84434 0.00102 -0.00005 0.00000 -0.00005 1.84429 A1 1.91644 0.00046 0.00265 -0.00633 -0.00368 1.91276 A2 1.92670 0.00081 -0.00323 0.00859 0.00536 1.93206 A3 1.92385 -0.00147 0.00115 -0.00080 0.00035 1.92421 A4 1.91430 -0.00026 -0.00071 0.00290 0.00218 1.91649 A5 1.91535 0.00027 -0.00053 0.00155 0.00102 1.91638 A6 1.86663 0.00018 0.00058 -0.00579 -0.00521 1.86142 A7 2.01789 0.00106 -0.00023 -0.00131 -0.00353 2.01436 A8 2.14075 0.00008 -0.00227 0.01293 0.00864 2.14939 A9 2.12292 -0.00099 0.00274 -0.00565 -0.00488 2.11804 A10 1.99451 -0.00325 0.01255 -0.02759 -0.01501 1.97950 A11 1.91381 -0.00005 -0.00122 0.00277 0.00152 1.91534 A12 1.88916 0.00111 -0.00133 0.00920 0.00792 1.89708 A13 1.90832 0.00184 -0.00715 0.01561 0.00848 1.91679 A14 1.89023 0.00058 -0.00142 0.00379 0.00245 1.89268 A15 1.86309 -0.00005 -0.00244 -0.00239 -0.00481 1.85828 A16 1.94636 0.00112 0.00818 -0.02133 -0.01249 1.93387 A17 2.17733 0.00246 0.00071 -0.00137 0.00000 2.17733 A18 2.15934 -0.00356 -0.01075 0.02255 0.01245 2.17179 A19 1.86676 0.00172 0.00566 -0.02368 -0.01802 1.84873 D1 -3.13137 0.00124 -0.00222 0.07975 0.07777 -3.05360 D2 0.07059 -0.00142 -0.00745 -0.03093 -0.03862 0.03197 D3 -1.01869 0.00173 -0.00348 0.08478 0.08154 -0.93714 D4 2.18327 -0.00093 -0.00870 -0.02590 -0.03485 2.14843 D5 1.03966 0.00154 -0.00404 0.08244 0.07864 1.11830 D6 -2.04157 -0.00111 -0.00926 -0.02825 -0.03775 -2.07932 D7 -2.88756 -0.00165 -0.01863 -0.02917 -0.04755 -2.93511 D8 -0.73819 -0.00162 -0.01990 -0.02643 -0.04607 -0.78426 D9 1.28805 -0.00108 -0.02419 -0.02265 -0.04653 1.24152 D10 0.19434 0.00102 -0.01361 0.08097 0.06707 0.26141 D11 2.34371 0.00105 -0.01488 0.08371 0.06855 2.41226 D12 -1.91324 0.00159 -0.01916 0.08750 0.06809 -1.84515 D13 1.17540 0.00076 -0.03967 0.15198 0.11218 1.28758 D14 -1.94768 -0.00064 -0.08680 0.15987 0.07323 -1.87445 D15 -0.97693 0.00174 -0.04145 0.15609 0.11447 -0.86247 D16 2.18317 0.00034 -0.08858 0.16398 0.07553 2.25869 D17 -3.00080 0.00048 -0.03406 0.14844 0.11423 -2.88657 D18 0.15930 -0.00092 -0.08119 0.15632 0.07529 0.23460 D19 2.99159 0.00262 0.09445 0.09490 0.18887 -3.10272 D20 -0.16829 0.00408 0.14022 0.08682 0.22751 0.05923 Item Value Threshold Converged? Maximum Force 0.006807 0.000450 NO RMS Force 0.001751 0.000300 NO Maximum Displacement 0.239080 0.001800 NO RMS Displacement 0.056599 0.001200 NO Predicted change in Energy=-1.420102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032589 -0.068139 0.061091 2 6 0 -0.111184 0.209277 1.540740 3 6 0 1.166110 0.047608 2.365924 4 6 0 0.922807 0.054553 3.855526 5 8 0 0.357402 -1.108243 4.255650 6 1 0 0.199527 -1.013367 5.214070 7 8 0 1.215392 0.971315 4.602746 8 1 0 1.678727 -0.877191 2.077326 9 1 0 1.847792 0.869522 2.122354 10 8 0 -1.150380 0.594709 2.049008 11 1 0 -0.905773 0.160763 -0.447058 12 1 0 0.844034 0.531808 -0.368808 13 1 0 0.297640 -1.119560 -0.104005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512280 0.000000 3 C 2.571093 1.529231 0.000000 4 C 3.899394 2.539943 1.509357 0.000000 5 O 4.333779 3.053878 2.358192 1.353469 0.000000 6 H 5.241614 3.883910 3.189340 1.873294 0.975958 7 O 4.806882 3.422921 2.420545 1.218358 2.276222 8 H 2.725717 2.161508 1.096046 2.145124 2.558199 9 H 2.902236 2.147507 1.095244 2.126889 3.268604 10 O 2.406365 1.219353 2.401225 2.802389 3.169025 11 H 1.091391 2.141277 3.495479 4.676239 5.032042 12 H 1.096902 2.159361 2.795879 4.251937 4.930740 13 H 1.096812 2.153633 2.866543 4.176992 4.360080 6 7 8 9 10 6 H 0.000000 7 O 2.311852 0.000000 8 H 3.470698 3.163764 0.000000 9 H 3.977532 2.561765 1.755453 0.000000 10 O 3.798128 3.501470 3.189222 3.011634 0.000000 11 H 5.886309 5.536864 3.758923 3.832276 2.545287 12 H 5.828506 5.004740 2.943732 2.706929 3.134880 13 H 5.320040 5.231399 2.593134 3.363940 3.109814 11 12 13 11 H 0.000000 12 H 1.790425 0.000000 13 H 1.790284 1.759455 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569956 -0.336288 0.266442 2 6 0 -1.190847 0.136310 -0.135678 3 6 0 -0.049493 -0.834657 0.169412 4 6 0 1.319642 -0.217927 0.016864 5 8 0 1.584027 0.625137 1.042155 6 1 0 2.462200 1.007500 0.854791 7 8 0 2.093536 -0.461136 -0.892165 8 1 0 -0.165649 -1.235844 1.182760 9 1 0 -0.122962 -1.688285 -0.512849 10 8 0 -0.990102 1.188482 -0.718306 11 1 0 -3.316905 0.383360 -0.073131 12 1 0 -2.782235 -1.322996 -0.163138 13 1 0 -2.630207 -0.448231 1.355861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3761403 1.5847149 1.5553248 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.2509291340 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.569956 -0.336288 0.266442 2 C 2 1.9255 1.100 -1.190847 0.136310 -0.135678 3 C 3 1.9255 1.100 -0.049493 -0.834657 0.169412 4 C 4 1.9255 1.100 1.319642 -0.217927 0.016864 5 O 5 1.7500 1.100 1.584027 0.625137 1.042155 6 H 6 1.4430 1.100 2.462200 1.007500 0.854791 7 O 7 1.7500 1.100 2.093536 -0.461136 -0.892165 8 H 8 1.4430 1.100 -0.165649 -1.235844 1.182760 9 H 9 1.4430 1.100 -0.122962 -1.688285 -0.512849 10 O 10 1.7500 1.100 -0.990102 1.188482 -0.718306 11 H 11 1.4430 1.100 -3.316905 0.383360 -0.073131 12 H 12 1.4430 1.100 -2.782235 -1.322996 -0.163138 13 H 13 1.4430 1.100 -2.630207 -0.448231 1.355861 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.62D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998187 -0.059958 -0.003718 0.003768 Ang= -6.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1187. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1216 1175. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1187. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1206 406. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.728276826 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001893492 -0.000544062 0.000333773 2 6 0.000991024 0.004929174 -0.000389758 3 6 0.003798089 -0.002090825 -0.000351071 4 6 0.003493075 0.003607632 -0.000686246 5 8 0.001472932 0.008721057 0.003124199 6 1 -0.000844173 -0.002750711 0.002023363 7 8 -0.005482774 -0.009598987 -0.002609079 8 1 -0.000865332 -0.000577710 -0.000022597 9 1 -0.001146019 0.001054914 -0.000738176 10 8 0.001211424 -0.002666570 -0.001090790 11 1 0.000004845 -0.000241610 -0.000805950 12 1 -0.000222599 0.000253083 0.000903952 13 1 -0.000516999 -0.000095385 0.000308379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009598987 RMS 0.002861021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010145235 RMS 0.002365669 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.22D-04 DEPred=-1.42D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.7838D-01 1.2992D+00 Trust test= 5.79D-01 RLast= 4.33D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00237 0.00239 0.01636 0.02557 Eigenvalues --- 0.03349 0.04546 0.05834 0.07062 0.07131 Eigenvalues --- 0.09905 0.13275 0.15912 0.15947 0.16166 Eigenvalues --- 0.17044 0.23404 0.23907 0.24492 0.26741 Eigenvalues --- 0.27186 0.28545 0.28947 0.34232 0.34773 Eigenvalues --- 0.34812 0.34822 0.34842 0.35402 0.39128 Eigenvalues --- 0.43469 0.74137 0.81150 RFO step: Lambda=-8.62899236D-04 EMin= 1.79050485D-03 Quartic linear search produced a step of -0.26620. Iteration 1 RMS(Cart)= 0.03209164 RMS(Int)= 0.00076056 Iteration 2 RMS(Cart)= 0.00109895 RMS(Int)= 0.00007092 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00007092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 -0.00086 0.00025 -0.00305 -0.00280 2.85500 R2 2.06243 0.00032 -0.00000 0.00073 0.00073 2.06316 R3 2.07284 -0.00037 -0.00005 -0.00068 -0.00072 2.07212 R4 2.07267 -0.00009 -0.00017 -0.00023 -0.00040 2.07227 R5 2.88983 0.00092 0.00078 0.00224 0.00303 2.89286 R6 2.30424 -0.00233 -0.00012 -0.00336 -0.00348 2.30076 R7 2.85227 0.00205 0.00094 0.00325 0.00419 2.85646 R8 2.07123 0.00009 0.00048 -0.00037 0.00011 2.07134 R9 2.06971 0.00024 -0.00005 0.00069 0.00065 2.07036 R10 2.55769 -0.00385 -0.00093 -0.01500 -0.01593 2.54176 R11 2.30236 -0.01015 -0.00065 -0.01244 -0.01309 2.28927 R12 1.84429 0.00185 0.00001 0.00155 0.00156 1.84585 A1 1.91276 0.00140 0.00098 0.00753 0.00852 1.92128 A2 1.93206 -0.00140 -0.00143 -0.00600 -0.00742 1.92464 A3 1.92421 -0.00047 -0.00009 -0.00392 -0.00402 1.92019 A4 1.91649 0.00004 -0.00058 0.00035 -0.00021 1.91627 A5 1.91638 -0.00041 -0.00027 -0.00176 -0.00202 1.91435 A6 1.86142 0.00081 0.00139 0.00359 0.00496 1.86638 A7 2.01436 0.00230 0.00094 0.00918 0.01030 2.02466 A8 2.14939 -0.00174 -0.00230 -0.00311 -0.00524 2.14416 A9 2.11804 -0.00051 0.00130 -0.00517 -0.00370 2.11435 A10 1.97950 -0.00229 0.00400 -0.02323 -0.01932 1.96018 A11 1.91534 0.00050 -0.00041 0.00264 0.00228 1.91761 A12 1.89708 -0.00064 -0.00211 -0.00923 -0.01140 1.88568 A13 1.91679 0.00087 -0.00226 0.01023 0.00793 1.92472 A14 1.89268 0.00120 -0.00065 0.00589 0.00500 1.89768 A15 1.85828 0.00053 0.00128 0.01599 0.01722 1.87550 A16 1.93387 0.00426 0.00333 0.00546 0.00884 1.94271 A17 2.17733 0.00354 -0.00000 0.01602 0.01608 2.19341 A18 2.17179 -0.00778 -0.00331 -0.02163 -0.02488 2.14691 A19 1.84873 0.00540 0.00480 0.02730 0.03210 1.88083 D1 -3.05360 -0.00046 -0.02070 0.02583 0.00508 -3.04852 D2 0.03197 0.00065 0.01028 0.04374 0.05407 0.08604 D3 -0.93714 -0.00039 -0.02171 0.02736 0.00559 -0.93156 D4 2.14843 0.00072 0.00928 0.04526 0.05458 2.20300 D5 1.11830 -0.00055 -0.02093 0.02566 0.00468 1.12298 D6 -2.07932 0.00056 0.01005 0.04356 0.05367 -2.02565 D7 -2.93511 0.00027 0.01266 -0.01717 -0.00450 -2.93960 D8 -0.78426 0.00015 0.01226 -0.01843 -0.00619 -0.79045 D9 1.24152 0.00070 0.01239 -0.00303 0.00920 1.25072 D10 0.26141 -0.00077 -0.01785 -0.03479 -0.05252 0.20890 D11 2.41226 -0.00090 -0.01825 -0.03604 -0.05421 2.35805 D12 -1.84515 -0.00035 -0.01812 -0.02065 -0.03882 -1.88397 D13 1.28758 -0.00006 -0.02986 0.10016 0.07029 1.35787 D14 -1.87445 0.00093 -0.01949 0.09189 0.07238 -1.80206 D15 -0.86247 0.00027 -0.03047 0.10560 0.07518 -0.78728 D16 2.25869 0.00125 -0.02010 0.09733 0.07728 2.33597 D17 -2.88657 -0.00152 -0.03041 0.07758 0.04712 -2.83944 D18 0.23460 -0.00053 -0.02004 0.06931 0.04921 0.28381 D19 -3.10272 0.00000 -0.05028 0.03584 -0.01444 -3.11715 D20 0.05923 -0.00114 -0.06056 0.04355 -0.01702 0.04220 Item Value Threshold Converged? Maximum Force 0.010145 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.151413 0.001800 NO RMS Displacement 0.032047 0.001200 NO Predicted change in Energy=-5.842059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028486 -0.059113 0.056762 2 6 0 -0.094501 0.221060 1.536252 3 6 0 1.180929 0.036801 2.362556 4 6 0 0.910058 0.062456 3.849443 5 8 0 0.395648 -1.106001 4.272792 6 1 0 0.220553 -1.025026 5.230337 7 8 0 1.135268 0.992258 4.592617 8 1 0 1.674119 -0.901131 2.082386 9 1 0 1.866342 0.855072 2.115673 10 8 0 -1.135270 0.579925 2.056201 11 1 0 -0.904880 0.191640 -0.451107 12 1 0 0.852838 0.522471 -0.372838 13 1 0 0.265094 -1.117361 -0.106510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510799 0.000000 3 C 2.579537 1.530833 0.000000 4 C 3.895687 2.526884 1.511575 0.000000 5 O 4.359552 3.080582 2.360437 1.345040 0.000000 6 H 5.266475 3.911297 3.205303 1.888095 0.976784 7 O 4.785847 3.383555 2.426552 1.211429 2.247669 8 H 2.742308 2.164622 1.096106 2.152853 2.544472 9 H 2.907329 2.140702 1.095586 2.132762 3.265258 10 O 2.400095 1.217511 2.398670 2.768909 3.177945 11 H 1.091778 2.146434 3.505891 4.669627 5.068577 12 H 1.096518 2.152423 2.797481 4.247651 4.943969 13 H 1.096600 2.149267 2.875263 4.178219 4.381263 6 7 8 9 10 6 H 0.000000 7 O 2.304957 0.000000 8 H 3.469553 3.190069 0.000000 9 H 3.993059 2.586222 1.767005 0.000000 10 O 3.806476 3.429106 3.175985 3.014784 0.000000 11 H 5.918249 5.499304 3.776767 3.835123 2.547634 12 H 5.847230 4.995619 2.954534 2.707490 3.139444 13 H 5.337832 5.223935 2.612159 3.375291 3.085307 11 12 13 11 H 0.000000 12 H 1.790293 0.000000 13 H 1.789153 1.762221 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578455 -0.342525 0.213976 2 6 0 -1.189191 0.147040 -0.121863 3 6 0 -0.057105 -0.866421 0.064497 4 6 0 1.308321 -0.223647 -0.021017 5 8 0 1.617375 0.420871 1.118375 6 1 0 2.494719 0.833302 0.998896 7 8 0 2.057998 -0.281192 -0.970877 8 1 0 -0.174149 -1.383525 1.023847 9 1 0 -0.141795 -1.619107 -0.727084 10 8 0 -0.965500 1.273912 -0.524918 11 1 0 -3.316668 0.420147 -0.041665 12 1 0 -2.797128 -1.268469 -0.331150 13 1 0 -2.645383 -0.577767 1.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4328081 1.5866286 1.5676522 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.9351132504 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.578455 -0.342525 0.213976 2 C 2 1.9255 1.100 -1.189191 0.147040 -0.121863 3 C 3 1.9255 1.100 -0.057105 -0.866421 0.064497 4 C 4 1.9255 1.100 1.308321 -0.223647 -0.021017 5 O 5 1.7500 1.100 1.617375 0.420871 1.118375 6 H 6 1.4430 1.100 2.494719 0.833302 0.998896 7 O 7 1.7500 1.100 2.057998 -0.281192 -0.970877 8 H 8 1.4430 1.100 -0.174149 -1.383525 1.023847 9 H 9 1.4430 1.100 -0.141795 -1.619107 -0.727084 10 O 10 1.7500 1.100 -0.965500 1.273912 -0.524918 11 H 11 1.4430 1.100 -3.316668 0.420147 -0.041665 12 H 12 1.4430 1.100 -2.797128 -1.268469 -0.331150 13 H 13 1.4430 1.100 -2.645383 -0.577767 1.282953 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.55D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996909 -0.078449 -0.002423 0.003642 Ang= -9.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1219. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1130 205. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1219. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1032 601. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.728787386 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410225 0.001479551 -0.000151649 2 6 -0.000288925 -0.001945956 -0.000315600 3 6 0.001440528 0.000547488 -0.000512301 4 6 0.002475348 -0.001163254 -0.000300263 5 8 -0.002498564 -0.003208812 -0.000056362 6 1 0.000416225 0.000484904 0.000005322 7 8 -0.000303753 0.003505157 0.000835977 8 1 -0.000547241 0.000328452 -0.000086059 9 1 0.000183837 -0.000085127 0.000046710 10 8 -0.001206912 0.000582043 0.000377632 11 1 -0.000001941 -0.000151227 0.000094301 12 1 0.000052270 -0.000238695 -0.000203045 13 1 -0.000131096 -0.000134525 0.000265337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505157 RMS 0.001123418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147675 RMS 0.000804989 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -5.11D-04 DEPred=-5.84D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 3.0000D-01 6.4920D-01 Trust test= 8.74D-01 RLast= 2.16D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00232 0.00237 0.01701 0.02527 Eigenvalues --- 0.03804 0.04792 0.05661 0.07051 0.07167 Eigenvalues --- 0.09674 0.13242 0.15915 0.15951 0.16301 Eigenvalues --- 0.17704 0.22612 0.23870 0.24494 0.26377 Eigenvalues --- 0.27937 0.28545 0.29507 0.34645 0.34774 Eigenvalues --- 0.34806 0.34828 0.34843 0.35864 0.40193 Eigenvalues --- 0.43102 0.74114 0.87969 RFO step: Lambda=-2.20602557D-04 EMin= 1.68494497D-03 Quartic linear search produced a step of -0.10894. Iteration 1 RMS(Cart)= 0.04030685 RMS(Int)= 0.00083534 Iteration 2 RMS(Cart)= 0.00092683 RMS(Int)= 0.00005147 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 -0.00015 0.00030 -0.00136 -0.00105 2.85394 R2 2.06316 -0.00008 -0.00008 -0.00011 -0.00019 2.06297 R3 2.07212 -0.00001 0.00008 -0.00026 -0.00018 2.07194 R4 2.07227 0.00006 0.00004 0.00017 0.00021 2.07248 R5 2.89286 0.00089 -0.00033 0.00408 0.00375 2.89660 R6 2.30076 0.00136 0.00038 0.00096 0.00134 2.30210 R7 2.85646 0.00045 -0.00046 0.00219 0.00173 2.85819 R8 2.07134 -0.00051 -0.00001 -0.00167 -0.00168 2.06966 R9 2.07036 0.00004 -0.00007 0.00005 -0.00002 2.07034 R10 2.54176 0.00314 0.00174 0.00472 0.00645 2.54821 R11 2.28927 0.00315 0.00143 0.00081 0.00224 2.29151 R12 1.84585 -0.00003 -0.00017 0.00002 -0.00015 1.84570 A1 1.92128 -0.00005 -0.00093 0.00077 -0.00017 1.92111 A2 1.92464 0.00056 0.00081 0.00209 0.00290 1.92754 A3 1.92019 -0.00056 0.00044 -0.00428 -0.00384 1.91635 A4 1.91627 0.00001 0.00002 0.00189 0.00191 1.91818 A5 1.91435 0.00005 0.00022 -0.00149 -0.00127 1.91308 A6 1.86638 0.00000 -0.00054 0.00100 0.00046 1.86684 A7 2.02466 -0.00024 -0.00112 0.00123 0.00013 2.02479 A8 2.14416 -0.00011 0.00057 -0.00124 -0.00064 2.14351 A9 2.11435 0.00034 0.00040 -0.00001 0.00043 2.11477 A10 1.96018 -0.00085 0.00210 -0.01172 -0.00961 1.95057 A11 1.91761 -0.00011 -0.00025 -0.00081 -0.00105 1.91656 A12 1.88568 0.00044 0.00124 -0.00164 -0.00041 1.88527 A13 1.92472 0.00056 -0.00086 0.00829 0.00742 1.93214 A14 1.89768 0.00005 -0.00054 0.00062 0.00007 1.89776 A15 1.87550 -0.00006 -0.00188 0.00583 0.00395 1.87945 A16 1.94271 0.00002 -0.00096 0.00115 -0.00002 1.94269 A17 2.19341 -0.00128 -0.00175 -0.00052 -0.00248 2.19093 A18 2.14691 0.00128 0.00271 -0.00001 0.00249 2.14941 A19 1.88083 -0.00111 -0.00350 -0.00158 -0.00508 1.87575 D1 -3.04852 -0.00000 -0.00055 0.02841 0.02785 -3.02066 D2 0.08604 -0.00034 -0.00589 0.02529 0.01940 0.10544 D3 -0.93156 0.00033 -0.00061 0.03264 0.03203 -0.89953 D4 2.20300 -0.00000 -0.00595 0.02952 0.02358 2.22658 D5 1.12298 0.00033 -0.00051 0.03253 0.03201 1.15499 D6 -2.02565 -0.00001 -0.00585 0.02941 0.02356 -2.00209 D7 -2.93960 -0.00039 0.00049 -0.05729 -0.05681 -2.99641 D8 -0.79045 -0.00034 0.00067 -0.05540 -0.05472 -0.84517 D9 1.25072 -0.00023 -0.00100 -0.04980 -0.05081 1.19991 D10 0.20890 -0.00006 0.00572 -0.05422 -0.04850 0.16039 D11 2.35805 -0.00001 0.00591 -0.05233 -0.04641 2.31163 D12 -1.88397 0.00011 0.00423 -0.04673 -0.04250 -1.92647 D13 1.35787 -0.00068 -0.00766 0.05049 0.04284 1.40071 D14 -1.80206 0.00049 -0.00789 0.08759 0.07968 -1.72238 D15 -0.78728 -0.00035 -0.00819 0.05377 0.04561 -0.74167 D16 2.33597 0.00082 -0.00842 0.09087 0.08245 2.41842 D17 -2.83944 -0.00062 -0.00513 0.04157 0.03645 -2.80299 D18 0.28381 0.00055 -0.00536 0.07867 0.07329 0.35711 D19 -3.11715 0.00035 0.00157 0.01765 0.01927 -3.09789 D20 0.04220 -0.00075 0.00185 -0.01829 -0.01648 0.02572 Item Value Threshold Converged? Maximum Force 0.003148 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.111180 0.001800 NO RMS Displacement 0.040324 0.001200 NO Predicted change in Energy=-1.128856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031202 -0.038285 0.052735 2 6 0 -0.095286 0.195407 1.539415 3 6 0 1.185286 0.007992 2.360718 4 6 0 0.911537 0.065568 3.847115 5 8 0 0.428826 -1.108371 4.302291 6 1 0 0.235043 -0.996890 5.253064 7 8 0 1.076434 1.034731 4.557021 8 1 0 1.663537 -0.939798 2.091515 9 1 0 1.877161 0.816075 2.098801 10 8 0 -1.140477 0.529438 2.068620 11 1 0 -0.897274 0.238457 -0.450357 12 1 0 0.865385 0.543629 -0.356729 13 1 0 0.253310 -1.094899 -0.139644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510242 0.000000 3 C 2.580860 1.532817 0.000000 4 C 3.896549 2.521117 1.512491 0.000000 5 O 4.400218 3.099680 2.363939 1.348454 0.000000 6 H 5.291871 3.914317 3.205997 1.887632 0.976703 7 O 4.746837 3.344150 2.426889 1.212615 2.253258 8 H 2.762945 2.164939 1.095216 2.158332 2.537807 9 H 2.885114 2.142123 1.095578 2.133611 3.264436 10 O 2.399778 1.218220 2.401334 2.754811 3.183460 11 H 1.091676 2.145747 3.506039 4.665828 5.114699 12 H 1.096423 2.153953 2.788147 4.231191 4.962475 13 H 1.096711 2.146077 2.887345 4.204069 4.445422 6 7 8 9 10 6 H 0.000000 7 O 2.306491 0.000000 8 H 3.469762 3.212814 0.000000 9 H 3.991588 2.594576 1.768835 0.000000 10 O 3.789778 3.370779 3.165702 3.031372 0.000000 11 H 5.944513 5.440901 3.795675 3.811737 2.547364 12 H 5.851522 4.942739 2.971784 2.669747 3.147381 13 H 5.393630 5.222214 2.644025 3.361451 3.075312 11 12 13 11 H 0.000000 12 H 1.791330 0.000000 13 H 1.788357 1.762536 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584190 -0.344780 0.165901 2 6 0 -1.184188 0.159889 -0.091264 3 6 0 -0.062289 -0.877073 0.033556 4 6 0 1.305258 -0.235437 -0.042255 5 8 0 1.656616 0.310399 1.139667 6 1 0 2.524605 0.741170 1.017268 7 8 0 2.006758 -0.186129 -1.030133 8 1 0 -0.176225 -1.436526 0.968184 9 1 0 -0.163950 -1.587614 -0.794144 10 8 0 -0.944383 1.314510 -0.396882 11 1 0 -3.312129 0.434690 -0.067096 12 1 0 -2.786545 -1.237104 -0.438215 13 1 0 -2.685235 -0.640444 1.217161 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4118799 1.5922295 1.5752784 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.9858130306 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.584190 -0.344780 0.165901 2 C 2 1.9255 1.100 -1.184188 0.159889 -0.091264 3 C 3 1.9255 1.100 -0.062289 -0.877073 0.033556 4 C 4 1.9255 1.100 1.305258 -0.235437 -0.042255 5 O 5 1.7500 1.100 1.656616 0.310399 1.139667 6 H 6 1.4430 1.100 2.524605 0.741170 1.017268 7 O 7 1.7500 1.100 2.006758 -0.186129 -1.030133 8 H 8 1.4430 1.100 -0.176225 -1.436526 0.968184 9 H 9 1.4430 1.100 -0.163950 -1.587614 -0.794144 10 O 10 1.7500 1.100 -0.944383 1.314510 -0.396882 11 H 11 1.4430 1.100 -3.312129 0.434690 -0.067096 12 H 12 1.4430 1.100 -2.786545 -1.237104 -0.438215 13 H 13 1.4430 1.100 -2.685235 -0.640444 1.217161 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.57D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999124 -0.041560 -0.003766 0.003059 Ang= -4.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1113 375. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1214. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1208 394. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.728901277 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592049 0.000678395 -0.000058268 2 6 -0.000627564 0.000127059 0.000487240 3 6 0.000914281 0.000720736 0.000525557 4 6 -0.001173472 -0.000511785 -0.000373559 5 8 -0.000046226 -0.000531661 -0.000142645 6 1 0.000236737 0.000157938 0.000201826 7 8 0.000482465 0.000530990 -0.000061983 8 1 -0.000212200 -0.000037007 -0.000234261 9 1 0.000255916 -0.000291095 -0.000106124 10 8 -0.000200585 -0.000240366 -0.000217528 11 1 -0.000066621 -0.000193835 0.000075037 12 1 -0.000083149 -0.000237402 -0.000098718 13 1 -0.000071631 -0.000171966 0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173472 RMS 0.000404479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779421 RMS 0.000266028 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.14D-04 DEPred=-1.13D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3026D-01 Trust test= 1.01D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00139 0.00218 0.00238 0.01662 0.02647 Eigenvalues --- 0.04664 0.04867 0.05808 0.06967 0.07209 Eigenvalues --- 0.09565 0.13106 0.15948 0.15998 0.16161 Eigenvalues --- 0.17564 0.21923 0.23881 0.24795 0.26903 Eigenvalues --- 0.27906 0.28557 0.30047 0.34629 0.34775 Eigenvalues --- 0.34801 0.34834 0.34873 0.35940 0.39878 Eigenvalues --- 0.42971 0.74199 0.87187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-4.94112059D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43897 -0.43897 Iteration 1 RMS(Cart)= 0.02750515 RMS(Int)= 0.00023133 Iteration 2 RMS(Cart)= 0.00033640 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85394 0.00010 -0.00046 0.00035 -0.00012 2.85383 R2 2.06297 -0.00003 -0.00009 0.00005 -0.00003 2.06293 R3 2.07194 -0.00015 -0.00008 -0.00043 -0.00051 2.07143 R4 2.07248 0.00015 0.00009 0.00038 0.00048 2.07296 R5 2.89660 0.00027 0.00165 -0.00001 0.00164 2.89824 R6 2.30210 0.00001 0.00059 -0.00066 -0.00007 2.30203 R7 2.85819 -0.00029 0.00076 -0.00108 -0.00032 2.85788 R8 2.06966 -0.00001 -0.00074 0.00032 -0.00042 2.06924 R9 2.07034 -0.00003 -0.00001 0.00002 0.00001 2.07035 R10 2.54821 0.00028 0.00283 -0.00137 0.00146 2.54967 R11 2.29151 0.00045 0.00098 -0.00100 -0.00002 2.29149 R12 1.84570 0.00017 -0.00007 0.00085 0.00078 1.84648 A1 1.92111 -0.00010 -0.00007 -0.00031 -0.00039 1.92072 A2 1.92754 0.00038 0.00127 0.00248 0.00375 1.93129 A3 1.91635 -0.00015 -0.00169 -0.00125 -0.00293 1.91342 A4 1.91818 0.00004 0.00084 0.00105 0.00188 1.92006 A5 1.91308 -0.00008 -0.00056 -0.00155 -0.00212 1.91096 A6 1.86684 -0.00008 0.00020 -0.00046 -0.00025 1.86659 A7 2.02479 -0.00067 0.00006 -0.00233 -0.00229 2.02251 A8 2.14351 -0.00000 -0.00028 -0.00009 -0.00038 2.14313 A9 2.11477 0.00067 0.00019 0.00256 0.00273 2.11751 A10 1.95057 -0.00005 -0.00422 0.00252 -0.00171 1.94886 A11 1.91656 -0.00033 -0.00046 -0.00444 -0.00490 1.91167 A12 1.88527 0.00022 -0.00018 0.00336 0.00317 1.88844 A13 1.93214 0.00020 0.00326 -0.00192 0.00133 1.93347 A14 1.89776 0.00008 0.00003 0.00254 0.00256 1.90031 A15 1.87945 -0.00011 0.00173 -0.00200 -0.00027 1.87917 A16 1.94269 0.00047 -0.00001 0.00349 0.00339 1.94608 A17 2.19093 -0.00078 -0.00109 -0.00206 -0.00324 2.18769 A18 2.14941 0.00032 0.00110 -0.00106 -0.00006 2.14935 A19 1.87575 -0.00039 -0.00223 -0.00025 -0.00248 1.87327 D1 -3.02066 -0.00022 0.01223 -0.00979 0.00244 -3.01823 D2 0.10544 -0.00011 0.00852 0.00027 0.00879 0.11423 D3 -0.89953 0.00001 0.01406 -0.00704 0.00702 -0.89250 D4 2.22658 0.00011 0.01035 0.00302 0.01337 2.23995 D5 1.15499 0.00004 0.01405 -0.00687 0.00718 1.16216 D6 -2.00209 0.00015 0.01034 0.00319 0.01352 -1.98857 D7 -2.99641 0.00006 -0.02494 -0.01606 -0.04100 -3.03741 D8 -0.84517 0.00004 -0.02402 -0.01994 -0.04395 -0.88912 D9 1.19991 -0.00015 -0.02230 -0.02286 -0.04516 1.15475 D10 0.16039 -0.00004 -0.02129 -0.02592 -0.04721 0.11318 D11 2.31163 -0.00005 -0.02037 -0.02980 -0.05017 2.26146 D12 -1.92647 -0.00024 -0.01866 -0.03272 -0.05138 -1.97785 D13 1.40071 0.00003 0.01880 -0.00661 0.01219 1.41290 D14 -1.72238 -0.00037 0.03498 -0.02884 0.00612 -1.71626 D15 -0.74167 0.00034 0.02002 -0.00129 0.01874 -0.72293 D16 2.41842 -0.00006 0.03619 -0.02352 0.01267 2.43109 D17 -2.80299 0.00031 0.01600 0.00072 0.01673 -2.78626 D18 0.35711 -0.00009 0.03217 -0.02151 0.01066 0.36776 D19 -3.09789 -0.00038 0.00846 -0.02176 -0.01328 -3.11117 D20 0.02572 -0.00000 -0.00723 -0.00016 -0.00741 0.01831 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.093282 0.001800 NO RMS Displacement 0.027516 0.001200 NO Predicted change in Energy=-2.507189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036251 -0.021335 0.048342 2 6 0 -0.100909 0.178559 1.538937 3 6 0 1.180614 -0.009204 2.360298 4 6 0 0.908083 0.069247 3.845793 5 8 0 0.429900 -1.098582 4.323211 6 1 0 0.249848 -0.971948 5.275210 7 8 0 1.076717 1.049695 4.539119 8 1 0 1.644975 -0.966232 2.100538 9 1 0 1.882389 0.786185 2.086124 10 8 0 -1.154990 0.480075 2.069944 11 1 0 -0.892891 0.255469 -0.453445 12 1 0 0.867641 0.573875 -0.346708 13 1 0 0.267057 -1.072751 -0.162798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510180 0.000000 3 C 2.579701 1.533685 0.000000 4 C 3.897298 2.520237 1.512323 0.000000 5 O 4.426052 3.108863 2.367138 1.349226 0.000000 6 H 5.316902 3.925103 3.207789 1.886954 0.977116 7 O 4.732521 3.338678 2.424731 1.212607 2.253903 8 H 2.773506 2.161956 1.094993 2.158968 2.536573 9 H 2.865811 2.145249 1.095584 2.135347 3.265981 10 O 2.399447 1.218182 2.403902 2.752941 3.175097 11 H 1.091657 2.145399 3.505229 4.664937 5.138062 12 H 1.096152 2.156391 2.786722 4.222955 4.979646 13 H 1.096963 2.144079 2.886474 4.217093 4.489038 6 7 8 9 10 6 H 0.000000 7 O 2.304904 0.000000 8 H 3.467702 3.214585 0.000000 9 H 3.990801 2.595328 1.768485 0.000000 10 O 3.788888 3.376655 3.151594 3.052808 0.000000 11 H 5.969079 5.425481 3.802124 3.799112 2.546888 12 H 5.863207 4.913392 2.994193 2.644516 3.152783 13 H 5.438970 5.221910 2.651923 3.335055 3.068978 11 12 13 11 H 0.000000 12 H 1.792275 0.000000 13 H 1.787211 1.762357 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587596 -0.331779 0.179935 2 6 0 -1.184786 0.153274 -0.098443 3 6 0 -0.063708 -0.864407 0.145893 4 6 0 1.303414 -0.239804 -0.021346 5 8 0 1.676204 0.437686 1.084297 6 1 0 2.548983 0.836795 0.900655 7 8 0 1.990867 -0.312733 -1.017592 8 1 0 -0.173506 -1.296959 1.145819 9 1 0 -0.173972 -1.676201 -0.581524 10 8 0 -0.943139 1.277045 -0.501819 11 1 0 -3.313409 0.417534 -0.141685 12 1 0 -2.777073 -1.281894 -0.332830 13 1 0 -2.706421 -0.518964 1.254258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4156406 1.5937794 1.5704992 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.9286043555 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.587596 -0.331779 0.179935 2 C 2 1.9255 1.100 -1.184786 0.153274 -0.098443 3 C 3 1.9255 1.100 -0.063708 -0.864407 0.145893 4 C 4 1.9255 1.100 1.303414 -0.239804 -0.021346 5 O 5 1.7500 1.100 1.676204 0.437686 1.084297 6 H 6 1.4430 1.100 2.548983 0.836795 0.900655 7 O 7 1.7500 1.100 1.990867 -0.312733 -1.017592 8 H 8 1.4430 1.100 -0.173506 -1.296959 1.145819 9 H 9 1.4430 1.100 -0.173972 -1.676201 -0.581524 10 O 10 1.7500 1.100 -0.943139 1.277045 -0.501819 11 H 11 1.4430 1.100 -3.313409 0.417534 -0.141685 12 H 12 1.4430 1.100 -2.777073 -1.281894 -0.332830 13 H 13 1.4430 1.100 -2.706421 -0.518964 1.254258 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.56D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998575 0.053326 -0.001697 0.000839 Ang= 6.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1121 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 9.48D-16 for 1203 199. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.728929309 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338791 0.000193725 -0.000166130 2 6 -0.000188766 -0.000063565 0.000252019 3 6 -0.000276840 0.000905500 0.000349632 4 6 -0.000243814 -0.001018636 -0.000115190 5 8 0.000306022 0.000297898 -0.000165277 6 1 -0.000015250 0.000021688 -0.000147556 7 8 0.000167135 0.000560813 0.000153244 8 1 -0.000072348 -0.000232371 -0.000151393 9 1 0.000098502 -0.000284419 0.000155116 10 8 0.000080125 -0.000098306 -0.000054806 11 1 -0.000028260 -0.000079740 0.000003212 12 1 -0.000135968 -0.000079014 -0.000022879 13 1 -0.000029328 -0.000123572 -0.000089993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018636 RMS 0.000290133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562205 RMS 0.000172736 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.80D-05 DEPred=-2.51D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6778D-01 Trust test= 1.12D+00 RLast= 1.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00102 0.00229 0.00246 0.01759 0.02573 Eigenvalues --- 0.04646 0.04714 0.05877 0.06911 0.07183 Eigenvalues --- 0.09631 0.12759 0.15943 0.15968 0.16249 Eigenvalues --- 0.17974 0.23176 0.23938 0.24934 0.26693 Eigenvalues --- 0.27921 0.28673 0.29241 0.34671 0.34780 Eigenvalues --- 0.34786 0.34835 0.35011 0.35990 0.40398 Eigenvalues --- 0.45048 0.74367 0.86828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.39995410D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17092 0.05918 -0.23009 Iteration 1 RMS(Cart)= 0.01199484 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00006393 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 0.00030 -0.00026 0.00115 0.00089 2.85471 R2 2.06293 0.00000 -0.00005 0.00006 0.00001 2.06295 R3 2.07143 -0.00014 -0.00013 -0.00037 -0.00050 2.07092 R4 2.07296 0.00013 0.00013 0.00032 0.00045 2.07341 R5 2.89824 -0.00002 0.00114 -0.00075 0.00040 2.89864 R6 2.30203 -0.00012 0.00030 -0.00037 -0.00007 2.30196 R7 2.85788 -0.00031 0.00034 -0.00131 -0.00097 2.85691 R8 2.06924 0.00021 -0.00046 0.00087 0.00041 2.06964 R9 2.07035 -0.00019 -0.00000 -0.00045 -0.00045 2.06990 R10 2.54967 -0.00049 0.00173 -0.00258 -0.00084 2.54883 R11 2.29149 0.00056 0.00051 0.00024 0.00076 2.29225 R12 1.84648 -0.00014 0.00010 -0.00011 -0.00001 1.84647 A1 1.92072 -0.00005 -0.00010 -0.00019 -0.00030 1.92042 A2 1.93129 0.00012 0.00131 0.00070 0.00201 1.93330 A3 1.91342 0.00007 -0.00138 0.00063 -0.00075 1.91267 A4 1.92006 -0.00002 0.00076 -0.00027 0.00049 1.92055 A5 1.91096 -0.00008 -0.00066 -0.00089 -0.00155 1.90941 A6 1.86659 -0.00004 0.00006 0.00001 0.00007 1.86666 A7 2.02251 -0.00011 -0.00036 -0.00043 -0.00079 2.02172 A8 2.14313 0.00004 -0.00021 0.00040 0.00018 2.14332 A9 2.11751 0.00007 0.00057 0.00007 0.00064 2.11814 A10 1.94886 0.00035 -0.00250 0.00230 -0.00021 1.94865 A11 1.91167 -0.00033 -0.00108 -0.00312 -0.00419 1.90747 A12 1.88844 0.00017 0.00045 0.00328 0.00372 1.89216 A13 1.93347 -0.00004 0.00193 -0.00173 0.00019 1.93366 A14 1.90031 -0.00017 0.00045 0.00067 0.00111 1.90143 A15 1.87917 0.00000 0.00086 -0.00138 -0.00052 1.87866 A16 1.94608 -0.00009 0.00057 -0.00028 0.00027 1.94635 A17 2.18769 -0.00020 -0.00112 -0.00003 -0.00119 2.18650 A18 2.14935 0.00030 0.00056 0.00037 0.00090 2.15024 A19 1.87327 -0.00005 -0.00159 0.00124 -0.00036 1.87291 D1 -3.01823 -0.00007 0.00683 -0.00894 -0.00212 -3.02034 D2 0.11423 -0.00003 0.00597 -0.00364 0.00233 0.11656 D3 -0.89250 -0.00005 0.00857 -0.00895 -0.00037 -0.89288 D4 2.23995 -0.00001 0.00771 -0.00364 0.00407 2.24402 D5 1.16216 0.00003 0.00859 -0.00813 0.00046 1.16262 D6 -1.98857 0.00007 0.00773 -0.00282 0.00491 -1.98366 D7 -3.03741 0.00006 -0.02008 0.00547 -0.01461 -3.05201 D8 -0.88912 0.00003 -0.02010 0.00264 -0.01745 -0.90657 D9 1.15475 -0.00005 -0.01941 0.00114 -0.01828 1.13647 D10 0.11318 0.00003 -0.01923 0.00025 -0.01898 0.09420 D11 2.26146 -0.00001 -0.01925 -0.00258 -0.02182 2.23964 D12 -1.97785 -0.00009 -0.01856 -0.00409 -0.02265 -2.00050 D13 1.41290 -0.00012 0.01194 0.00310 0.01505 1.42794 D14 -1.71626 -0.00017 0.01938 -0.00237 0.01700 -1.69927 D15 -0.72293 0.00008 0.01370 0.00672 0.02043 -0.70250 D16 2.43109 0.00003 0.02114 0.00124 0.02238 2.45348 D17 -2.78626 0.00020 0.01125 0.00902 0.02027 -2.76600 D18 0.36776 0.00015 0.01869 0.00354 0.02222 0.38998 D19 -3.11117 0.00003 0.00216 0.00007 0.00225 -3.10891 D20 0.01831 0.00007 -0.00506 0.00541 0.00033 0.01865 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.030324 0.001800 NO RMS Displacement 0.012000 0.001200 NO Predicted change in Energy=-6.819255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038421 -0.014132 0.046696 2 6 0 -0.102573 0.174628 1.538859 3 6 0 1.178388 -0.016196 2.360783 4 6 0 0.906619 0.070825 3.845416 5 8 0 0.439973 -1.097277 4.332228 6 1 0 0.257861 -0.964019 5.282923 7 8 0 1.065403 1.059586 4.529906 8 1 0 1.632604 -0.979261 2.104510 9 1 0 1.888349 0.770138 2.082554 10 8 0 -1.159434 0.465228 2.070342 11 1 0 -0.891152 0.262045 -0.454652 12 1 0 0.868342 0.585393 -0.344159 13 1 0 0.271882 -1.063906 -0.170841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510649 0.000000 3 C 2.579637 1.533895 0.000000 4 C 3.897597 2.519812 1.511809 0.000000 5 O 4.438495 3.116892 2.366557 1.348780 0.000000 6 H 5.326210 3.929942 3.206968 1.886323 0.977109 7 O 4.723001 3.330718 2.423874 1.213007 2.254396 8 H 2.776237 2.159226 1.095208 2.158816 2.529629 9 H 2.860426 2.148024 1.095343 2.135536 3.262831 10 O 2.399956 1.218145 2.404483 2.752275 3.180512 11 H 1.091664 2.145597 3.505295 4.664669 5.151104 12 H 1.095886 2.158045 2.788324 4.221230 4.988334 13 H 1.097201 2.144121 2.885926 4.221472 4.506329 6 7 8 9 10 6 H 0.000000 7 O 2.305241 0.000000 8 H 3.463013 3.218875 0.000000 9 H 3.988502 2.598182 1.768131 0.000000 10 O 3.791062 3.369364 3.143754 3.063021 0.000000 11 H 5.978564 5.413871 3.802564 3.797526 2.547323 12 H 5.868340 4.901041 3.004700 2.638842 3.155333 13 H 5.454697 5.218804 2.652536 3.324827 3.067542 11 12 13 11 H 0.000000 12 H 1.792368 0.000000 13 H 1.786433 1.762382 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588737 -0.334773 0.170623 2 6 0 -1.184697 0.155897 -0.093900 3 6 0 -0.063998 -0.863561 0.146046 4 6 0 1.302780 -0.240639 -0.025575 5 8 0 1.688402 0.419961 1.085331 6 1 0 2.559548 0.820720 0.897607 7 8 0 1.978716 -0.300521 -1.031016 8 1 0 -0.172967 -1.291876 1.148120 9 1 0 -0.176789 -1.678361 -0.577249 10 8 0 -0.942067 1.285885 -0.478786 11 1 0 -3.313611 0.417998 -0.145009 12 1 0 -2.775604 -1.278980 -0.353324 13 1 0 -2.713070 -0.533637 1.242465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4131247 1.5935985 1.5705899 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.9185795711 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.588737 -0.334773 0.170623 2 C 2 1.9255 1.100 -1.184697 0.155897 -0.093900 3 C 3 1.9255 1.100 -0.063998 -0.863561 0.146046 4 C 4 1.9255 1.100 1.302780 -0.240639 -0.025575 5 O 5 1.7500 1.100 1.688402 0.419961 1.085331 6 H 6 1.4430 1.100 2.559548 0.820720 0.897607 7 O 7 1.7500 1.100 1.978716 -0.300521 -1.031016 8 H 8 1.4430 1.100 -0.172967 -1.291876 1.148120 9 H 9 1.4430 1.100 -0.176789 -1.678361 -0.577249 10 O 10 1.7500 1.100 -0.942067 1.285885 -0.478786 11 H 11 1.4430 1.100 -3.313611 0.417998 -0.145009 12 H 12 1.4430 1.100 -2.775604 -1.278980 -0.353324 13 H 13 1.4430 1.100 -2.713070 -0.533637 1.242465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.55D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006076 -0.001146 0.000562 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1014 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1204. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 1206 234. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728938107 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070109 -0.000099682 -0.000060471 2 6 -0.000002412 -0.000037392 0.000117534 3 6 -0.000229101 0.000484097 0.000085423 4 6 -0.000177475 -0.000293066 -0.000016063 5 8 0.000215821 0.000243184 0.000082059 6 1 -0.000026177 -0.000045336 -0.000088155 7 8 0.000090732 0.000001898 -0.000005648 8 1 -0.000002436 -0.000140958 -0.000059030 9 1 -0.000003923 -0.000123682 0.000068462 10 8 0.000135733 -0.000027457 -0.000123226 11 1 -0.000021987 0.000002583 0.000003334 12 1 -0.000049065 0.000043324 0.000033350 13 1 0.000000181 -0.000007515 -0.000037570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484097 RMS 0.000130268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332876 RMS 0.000087434 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.80D-06 DEPred=-6.82D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 8.4853D-01 2.0444D-01 Trust test= 1.29D+00 RLast= 6.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00096 0.00229 0.00247 0.01755 0.02630 Eigenvalues --- 0.04278 0.04879 0.05765 0.07076 0.07136 Eigenvalues --- 0.09632 0.12536 0.15960 0.16008 0.16397 Eigenvalues --- 0.18054 0.22993 0.23548 0.25155 0.26099 Eigenvalues --- 0.27974 0.28736 0.29651 0.34695 0.34720 Eigenvalues --- 0.34802 0.34831 0.34986 0.36078 0.40506 Eigenvalues --- 0.44325 0.74023 0.88802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-3.55384060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54969 -0.46011 -0.21062 0.12104 Iteration 1 RMS(Cart)= 0.00697102 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85471 0.00007 0.00060 -0.00018 0.00042 2.85513 R2 2.06295 0.00002 0.00003 0.00005 0.00007 2.06302 R3 2.07092 -0.00002 -0.00030 0.00014 -0.00016 2.07076 R4 2.07341 0.00001 0.00026 -0.00016 0.00010 2.07351 R5 2.89864 -0.00009 -0.00009 -0.00034 -0.00043 2.89821 R6 2.30196 -0.00018 -0.00021 -0.00002 -0.00023 2.30173 R7 2.85691 -0.00005 -0.00077 0.00045 -0.00032 2.85659 R8 2.06964 0.00014 0.00039 0.00016 0.00055 2.07020 R9 2.06990 -0.00011 -0.00025 -0.00019 -0.00044 2.06946 R10 2.54883 -0.00024 -0.00111 0.00044 -0.00067 2.54815 R11 2.29225 0.00001 0.00014 0.00011 0.00025 2.29250 R12 1.84647 -0.00009 0.00008 -0.00024 -0.00016 1.84631 A1 1.92042 -0.00003 -0.00018 -0.00019 -0.00037 1.92005 A2 1.93330 -0.00006 0.00109 -0.00124 -0.00015 1.93315 A3 1.91267 0.00008 -0.00021 0.00076 0.00055 1.91322 A4 1.92055 0.00001 0.00021 -0.00036 -0.00016 1.92039 A5 1.90941 -0.00001 -0.00089 0.00060 -0.00029 1.90913 A6 1.86666 0.00002 -0.00004 0.00048 0.00044 1.86710 A7 2.02172 -0.00001 -0.00066 0.00047 -0.00019 2.02153 A8 2.14332 -0.00005 0.00014 -0.00031 -0.00017 2.14315 A9 2.11814 0.00006 0.00054 -0.00018 0.00036 2.11850 A10 1.94865 0.00033 0.00090 0.00078 0.00167 1.95032 A11 1.90747 -0.00017 -0.00262 0.00024 -0.00238 1.90509 A12 1.89216 -0.00000 0.00238 -0.00052 0.00186 1.89402 A13 1.93366 -0.00008 -0.00067 -0.00013 -0.00080 1.93286 A14 1.90143 -0.00011 0.00083 -0.00060 0.00022 1.90165 A15 1.87866 0.00003 -0.00079 0.00020 -0.00058 1.87808 A16 1.94635 0.00008 0.00045 0.00017 0.00064 1.94699 A17 2.18650 -0.00008 -0.00064 -0.00015 -0.00078 2.18573 A18 2.15024 -0.00000 0.00018 -0.00005 0.00016 2.15040 A19 1.87291 0.00008 0.00020 0.00043 0.00063 1.87354 D1 -3.02034 0.00001 -0.00432 -0.00220 -0.00652 -3.02686 D2 0.11656 0.00001 -0.00028 -0.00548 -0.00577 0.11079 D3 -0.89288 -0.00004 -0.00345 -0.00361 -0.00706 -0.89994 D4 2.24402 -0.00005 0.00058 -0.00690 -0.00632 2.23771 D5 1.16262 -0.00000 -0.00298 -0.00330 -0.00628 1.15635 D6 -1.98366 -0.00001 0.00106 -0.00658 -0.00553 -1.98919 D7 -3.05201 0.00002 -0.00483 -0.00274 -0.00756 -3.05957 D8 -0.90657 0.00002 -0.00691 -0.00221 -0.00911 -0.91568 D9 1.13647 -0.00004 -0.00794 -0.00213 -0.01008 1.12640 D10 0.09420 0.00002 -0.00879 0.00050 -0.00829 0.08590 D11 2.23964 0.00002 -0.01087 0.00103 -0.00985 2.22979 D12 -2.00050 -0.00004 -0.01191 0.00110 -0.01081 -2.01131 D13 1.42794 0.00000 0.00418 -0.00055 0.00362 1.43157 D14 -1.69927 -0.00009 0.00025 0.00159 0.00184 -1.69742 D15 -0.70250 0.00005 0.00739 -0.00131 0.00608 -0.69642 D16 2.45348 -0.00004 0.00346 0.00083 0.00429 2.45777 D17 -2.76600 0.00013 0.00823 -0.00110 0.00712 -2.75887 D18 0.38998 0.00004 0.00430 0.00104 0.00534 0.39532 D19 -3.10891 -0.00001 -0.00228 0.00273 0.00043 -3.10848 D20 0.01865 0.00008 0.00151 0.00064 0.00216 0.02081 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.021309 0.001800 NO RMS Displacement 0.006970 0.001200 NO Predicted change in Energy=-1.763176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039629 -0.010861 0.045427 2 6 0 -0.103884 0.172282 1.538275 3 6 0 1.176032 -0.019949 2.361073 4 6 0 0.906415 0.071294 3.845674 5 8 0 0.441396 -1.095025 4.337311 6 1 0 0.260237 -0.958949 5.287702 7 8 0 1.067472 1.062290 4.526627 8 1 0 1.624985 -0.986366 2.106899 9 1 0 1.890462 0.761192 2.080589 10 8 0 -1.162069 0.458820 2.069055 11 1 0 -0.891894 0.259768 -0.455413 12 1 0 0.864786 0.596669 -0.342902 13 1 0 0.281115 -1.058112 -0.175753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510872 0.000000 3 C 2.579479 1.533666 0.000000 4 C 3.898710 2.520910 1.511640 0.000000 5 O 4.444896 3.120577 2.366642 1.348425 0.000000 6 H 5.331884 3.933252 3.207110 1.886370 0.977025 7 O 4.721150 3.330830 2.423354 1.213140 2.254289 8 H 2.777521 2.157495 1.095502 2.158315 2.527336 9 H 2.857189 2.149031 1.095109 2.135377 3.261615 10 O 2.399947 1.218026 2.404415 2.754120 3.182849 11 H 1.091703 2.145555 3.505303 4.665703 5.155902 12 H 1.095799 2.158067 2.790802 4.221602 4.994546 13 H 1.097256 2.144758 2.883426 4.223557 4.516060 6 7 8 9 10 6 H 0.000000 7 O 2.305704 0.000000 8 H 3.461329 3.219145 0.000000 9 H 3.987743 2.598283 1.767804 0.000000 10 O 3.793773 3.372638 3.139691 3.067492 0.000000 11 H 5.982979 5.413305 3.801706 3.797925 2.546675 12 H 5.872745 4.895937 3.014204 2.636738 3.153519 13 H 5.464395 5.217934 2.649836 3.315259 3.069695 11 12 13 11 H 0.000000 12 H 1.792229 0.000000 13 H 1.786328 1.762643 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589595 -0.335091 0.171428 2 6 0 -1.185490 0.155655 -0.093884 3 6 0 -0.063944 -0.859173 0.159873 4 6 0 1.303089 -0.240605 -0.023570 5 8 0 1.693674 0.433245 1.077167 6 1 0 2.564595 0.830582 0.881723 7 8 0 1.976060 -0.316060 -1.030111 8 1 0 -0.171958 -1.269174 1.169999 9 1 0 -0.177540 -1.687300 -0.547635 10 8 0 -0.944022 1.282304 -0.488777 11 1 0 -3.314492 0.416066 -0.148110 12 1 0 -2.775260 -1.281244 -0.349244 13 1 0 -2.715406 -0.529558 1.243960 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4148137 1.5926578 1.5686623 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8810143954 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.589595 -0.335091 0.171428 2 C 2 1.9255 1.100 -1.185490 0.155655 -0.093884 3 C 3 1.9255 1.100 -0.063944 -0.859173 0.159873 4 C 4 1.9255 1.100 1.303089 -0.240605 -0.023570 5 O 5 1.7500 1.100 1.693674 0.433245 1.077167 6 H 6 1.4430 1.100 2.564595 0.830582 0.881723 7 O 7 1.7500 1.100 1.976060 -0.316060 -1.030111 8 H 8 1.4430 1.100 -0.171958 -1.269174 1.169999 9 H 9 1.4430 1.100 -0.177540 -1.687300 -0.547635 10 O 10 1.7500 1.100 -0.944022 1.282304 -0.488777 11 H 11 1.4430 1.100 -3.314492 0.416066 -0.148110 12 H 12 1.4430 1.100 -2.775260 -1.281244 -0.349244 13 H 13 1.4430 1.100 -2.715406 -0.529558 1.243960 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.55D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005846 -0.000440 0.000051 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1176 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1221. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 1212 411. Error on total polarization charges = 0.00443 SCF Done: E(RB3LYP) = -381.728937897 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064896 -0.000195834 -0.000004509 2 6 0.000082772 0.000007966 -0.000001414 3 6 -0.000093677 0.000012958 -0.000036081 4 6 0.000019908 0.000040434 0.000078007 5 8 0.000048954 0.000055126 0.000003770 6 1 0.000003327 -0.000004099 -0.000016708 7 8 -0.000028048 -0.000079340 -0.000042767 8 1 0.000010172 -0.000005377 0.000004929 9 1 -0.000010576 0.000005821 0.000014722 10 8 -0.000020571 0.000015481 -0.000011310 11 1 0.000005728 0.000029327 0.000013456 12 1 0.000010651 0.000063449 0.000018240 13 1 0.000036256 0.000054087 -0.000020334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195834 RMS 0.000049104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094700 RMS 0.000031436 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= 2.10D-07 DEPred=-1.76D-06 R=-1.19D-01 Trust test=-1.19D-01 RLast= 3.05D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00074 0.00198 0.00249 0.01756 0.02734 Eigenvalues --- 0.04603 0.04883 0.05643 0.07016 0.07504 Eigenvalues --- 0.09662 0.12628 0.15890 0.16019 0.16231 Eigenvalues --- 0.17993 0.22683 0.23673 0.25072 0.25934 Eigenvalues --- 0.27951 0.28806 0.29952 0.34403 0.34732 Eigenvalues --- 0.34802 0.34852 0.35287 0.35575 0.40676 Eigenvalues --- 0.45032 0.74895 0.88394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.20730312D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 0.65854 0.14475 0.19671 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00792466 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85513 -0.00000 -0.00032 0.00051 0.00019 2.85532 R2 2.06302 -0.00000 -0.00003 0.00003 0.00000 2.06303 R3 2.07076 0.00004 0.00015 -0.00009 0.00007 2.07083 R4 2.07351 -0.00004 -0.00012 0.00001 -0.00011 2.07340 R5 2.89821 -0.00004 0.00007 -0.00038 -0.00031 2.89790 R6 2.30173 0.00002 0.00009 -0.00008 0.00001 2.30175 R7 2.85659 0.00002 0.00030 -0.00045 -0.00015 2.85644 R8 2.07020 0.00001 -0.00027 0.00050 0.00023 2.07043 R9 2.06946 -0.00001 0.00024 -0.00043 -0.00019 2.06926 R10 2.54815 -0.00007 0.00039 -0.00089 -0.00050 2.54765 R11 2.29250 -0.00009 -0.00023 0.00022 -0.00001 2.29249 R12 1.84631 -0.00002 0.00006 -0.00011 -0.00005 1.84626 A1 1.92005 -0.00002 0.00019 -0.00056 -0.00037 1.91968 A2 1.93315 -0.00008 -0.00034 -0.00046 -0.00080 1.93235 A3 1.91322 0.00008 -0.00004 0.00110 0.00106 1.91428 A4 1.92039 0.00000 -0.00004 -0.00036 -0.00040 1.91999 A5 1.90913 0.00002 0.00040 -0.00002 0.00039 1.90951 A6 1.86710 0.00000 -0.00016 0.00032 0.00016 1.86726 A7 2.02153 0.00000 0.00022 -0.00038 -0.00016 2.02137 A8 2.14315 -0.00002 0.00002 -0.00011 -0.00009 2.14306 A9 2.11850 0.00002 -0.00025 0.00049 0.00024 2.11874 A10 1.95032 0.00008 -0.00053 0.00113 0.00060 1.95092 A11 1.90509 -0.00002 0.00164 -0.00264 -0.00100 1.90410 A12 1.89402 -0.00002 -0.00137 0.00215 0.00079 1.89481 A13 1.93286 -0.00002 0.00024 -0.00034 -0.00011 1.93276 A14 1.90165 -0.00004 -0.00029 0.00023 -0.00006 1.90158 A15 1.87808 0.00001 0.00030 -0.00052 -0.00023 1.87785 A16 1.94699 0.00001 -0.00027 0.00045 0.00018 1.94717 A17 2.18573 0.00001 0.00050 -0.00077 -0.00027 2.18546 A18 2.15040 -0.00002 -0.00023 0.00032 0.00009 2.15049 A19 1.87354 0.00000 -0.00014 0.00031 0.00017 1.87370 D1 -3.02686 0.00004 0.00264 -0.00967 -0.00703 -3.03389 D2 0.11079 0.00002 0.00151 -0.00871 -0.00720 0.10359 D3 -0.89994 -0.00003 0.00249 -0.01080 -0.00831 -0.90825 D4 2.23771 -0.00004 0.00136 -0.00984 -0.00848 2.22923 D5 1.15635 -0.00002 0.00205 -0.01000 -0.00794 1.14840 D6 -1.98919 -0.00003 0.00092 -0.00903 -0.00811 -1.99730 D7 -3.05957 -0.00002 0.00545 -0.01486 -0.00941 -3.06898 D8 -0.91568 -0.00000 0.00654 -0.01638 -0.00984 -0.92552 D9 1.12640 -0.00001 0.00704 -0.01726 -0.01022 1.11617 D10 0.08590 -0.00001 0.00657 -0.01581 -0.00925 0.07666 D11 2.22979 0.00001 0.00766 -0.01733 -0.00967 2.22012 D12 -2.01131 0.00000 0.00815 -0.01820 -0.01006 -2.02137 D13 1.43157 0.00002 -0.00420 0.01080 0.00660 1.43817 D14 -1.69742 0.00001 -0.00397 0.01044 0.00647 -1.69096 D15 -0.69642 -0.00000 -0.00609 0.01363 0.00754 -0.68889 D16 2.45777 -0.00001 -0.00587 0.01327 0.00740 2.46517 D17 -2.75887 0.00002 -0.00642 0.01433 0.00791 -2.75096 D18 0.39532 0.00001 -0.00619 0.01398 0.00778 0.40310 D19 -3.10848 0.00000 -0.00059 0.00116 0.00056 -3.10792 D20 0.02081 0.00001 -0.00080 0.00149 0.00069 0.02150 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.023886 0.001800 NO RMS Displacement 0.007925 0.001200 NO Predicted change in Energy=-5.829335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040629 -0.007240 0.044331 2 6 0 -0.104859 0.169312 1.537882 3 6 0 1.174161 -0.025647 2.361127 4 6 0 0.906010 0.071763 3.845521 5 8 0 0.444048 -1.092953 4.343082 6 1 0 0.263174 -0.952790 5.292906 7 8 0 1.065972 1.066294 4.521549 8 1 0 1.617853 -0.995380 2.109842 9 1 0 1.892781 0.750488 2.077859 10 8 0 -1.163914 0.452977 2.068489 11 1 0 -0.892912 0.258199 -0.455534 12 1 0 0.860616 0.609309 -0.340823 13 1 0 0.291124 -1.051279 -0.181667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510971 0.000000 3 C 2.579298 1.533504 0.000000 4 C 3.899253 2.521224 1.511563 0.000000 5 O 4.452054 3.124701 2.366507 1.348161 0.000000 6 H 5.337709 3.936339 3.206996 1.886231 0.976999 7 O 4.716915 3.328317 2.423111 1.213134 2.254104 8 H 2.780358 2.156707 1.095622 2.158262 2.524817 9 H 2.853043 2.149397 1.095007 2.135185 3.260113 10 O 2.399988 1.218033 2.404436 2.754587 3.185783 11 H 1.091706 2.145375 3.505273 4.665828 5.161375 12 H 1.095835 2.157608 2.793208 4.220959 5.001019 13 H 1.097196 2.145576 2.880534 4.225820 4.527525 6 7 8 9 10 6 H 0.000000 7 O 2.305683 0.000000 8 H 3.459605 3.220466 0.000000 9 H 3.986641 2.599032 1.767672 0.000000 10 O 3.796001 3.371358 3.136506 3.071154 0.000000 11 H 5.987285 5.409399 3.802178 3.797435 2.545991 12 H 5.876733 4.888115 3.025590 2.633499 3.150864 13 H 5.475530 5.215817 2.648462 3.304108 3.072966 11 12 13 11 H 0.000000 12 H 1.792009 0.000000 13 H 1.786526 1.762726 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590359 -0.336163 0.168412 2 6 0 -1.185825 0.156667 -0.091275 3 6 0 -0.064189 -0.856966 0.165851 4 6 0 1.302956 -0.240916 -0.024463 5 8 0 1.700373 0.432258 1.073915 6 1 0 2.570762 0.828419 0.873902 7 8 0 1.970575 -0.317970 -1.034434 8 1 0 -0.170529 -1.259887 1.179130 9 1 0 -0.179634 -1.690020 -0.535386 10 8 0 -0.944475 1.283936 -0.484494 11 1 0 -3.314561 0.417514 -0.146744 12 1 0 -2.774811 -1.277808 -0.360867 13 1 0 -2.718504 -0.539745 1.238913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4156449 1.5922030 1.5678826 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8684815374 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.590359 -0.336163 0.168412 2 C 2 1.9255 1.100 -1.185825 0.156667 -0.091275 3 C 3 1.9255 1.100 -0.064189 -0.856966 0.165851 4 C 4 1.9255 1.100 1.302956 -0.240916 -0.024463 5 O 5 1.7500 1.100 1.700373 0.432258 1.073915 6 H 6 1.4430 1.100 2.570762 0.828419 0.873902 7 O 7 1.7500 1.100 1.970575 -0.317970 -1.034434 8 H 8 1.4430 1.100 -0.170529 -1.259887 1.179130 9 H 9 1.4430 1.100 -0.179634 -1.690020 -0.535386 10 O 10 1.7500 1.100 -0.944475 1.283936 -0.484494 11 H 11 1.4430 1.100 -3.314561 0.417514 -0.146744 12 H 12 1.4430 1.100 -2.774811 -1.277808 -0.360867 13 H 13 1.4430 1.100 -2.718504 -0.539745 1.238913 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000040 -0.000610 0.000237 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1189 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1189. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1204 408. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728938619 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102330 -0.000160363 0.000024056 2 6 0.000040218 0.000052944 -0.000031433 3 6 0.000027401 -0.000110230 -0.000061651 4 6 0.000045782 0.000118273 0.000011416 5 8 -0.000050062 -0.000094396 0.000045176 6 1 0.000011607 -0.000002192 0.000015238 7 8 -0.000031422 -0.000024119 -0.000011541 8 1 0.000001326 0.000048828 0.000025832 9 1 -0.000006304 0.000049963 -0.000018217 10 8 -0.000011475 0.000003094 -0.000000781 11 1 0.000010683 0.000017776 0.000001949 12 1 0.000020529 0.000051733 0.000006023 13 1 0.000044047 0.000048689 -0.000006067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160363 RMS 0.000051789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119414 RMS 0.000028594 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.22D-07 DEPred=-5.83D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.56D-02 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00053 0.00165 0.00249 0.01761 0.02692 Eigenvalues --- 0.04730 0.04870 0.05582 0.06615 0.07323 Eigenvalues --- 0.09645 0.12831 0.15426 0.15992 0.16054 Eigenvalues --- 0.18410 0.23350 0.23841 0.25007 0.26507 Eigenvalues --- 0.28009 0.28868 0.29629 0.34493 0.34740 Eigenvalues --- 0.34795 0.34839 0.35382 0.36601 0.40885 Eigenvalues --- 0.50396 0.75077 0.87162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-8.38342951D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70451 -0.33516 -0.40633 -0.03814 0.05640 RFO-DIIS coefs: 0.01871 Iteration 1 RMS(Cart)= 0.00570787 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85532 -0.00003 0.00028 -0.00017 0.00011 2.85544 R2 2.06303 -0.00000 0.00004 -0.00004 0.00000 2.06303 R3 2.07083 0.00004 0.00005 0.00007 0.00012 2.07094 R4 2.07340 -0.00004 -0.00010 -0.00004 -0.00014 2.07326 R5 2.89790 0.00001 -0.00058 0.00037 -0.00022 2.89768 R6 2.30175 0.00001 -0.00009 0.00007 -0.00002 2.30173 R7 2.85644 0.00006 -0.00019 0.00023 0.00003 2.85647 R8 2.07043 -0.00004 0.00041 -0.00032 0.00009 2.07052 R9 2.06926 0.00003 -0.00028 0.00020 -0.00008 2.06918 R10 2.54765 0.00012 -0.00080 0.00068 -0.00012 2.54754 R11 2.29249 -0.00003 0.00002 -0.00001 0.00000 2.29249 R12 1.84626 0.00001 -0.00015 0.00011 -0.00004 1.84622 A1 1.91968 0.00000 -0.00036 0.00015 -0.00020 1.91948 A2 1.93235 -0.00006 -0.00103 0.00018 -0.00085 1.93150 A3 1.91428 0.00004 0.00127 -0.00031 0.00097 1.91525 A4 1.91999 -0.00000 -0.00054 0.00009 -0.00045 1.91954 A5 1.90951 0.00002 0.00041 0.00009 0.00050 1.91001 A6 1.86726 -0.00000 0.00028 -0.00021 0.00007 1.86733 A7 2.02137 0.00002 0.00002 -0.00000 0.00002 2.02139 A8 2.14306 -0.00001 -0.00009 -0.00002 -0.00011 2.14295 A9 2.11874 -0.00001 0.00007 0.00002 0.00009 2.11883 A10 1.95092 -0.00002 0.00136 -0.00092 0.00044 1.95136 A11 1.90410 0.00003 -0.00104 0.00045 -0.00059 1.90351 A12 1.89481 -0.00002 0.00087 -0.00042 0.00045 1.89526 A13 1.93276 -0.00001 -0.00062 0.00040 -0.00021 1.93255 A14 1.90158 0.00002 -0.00020 0.00019 -0.00001 1.90157 A15 1.87785 0.00000 -0.00041 0.00033 -0.00008 1.87777 A16 1.94717 0.00003 0.00010 0.00014 0.00025 1.94741 A17 2.18546 -0.00000 -0.00014 -0.00010 -0.00024 2.18522 A18 2.15049 -0.00003 0.00005 -0.00006 -0.00001 2.15049 A19 1.87370 -0.00000 0.00064 -0.00046 0.00018 1.87388 D1 -3.03389 0.00002 -0.00798 -0.00044 -0.00843 -3.04232 D2 0.10359 0.00002 -0.00831 -0.00029 -0.00860 0.09500 D3 -0.90825 -0.00002 -0.00958 -0.00011 -0.00969 -0.91794 D4 2.22923 -0.00002 -0.00990 0.00005 -0.00986 2.21937 D5 1.14840 -0.00003 -0.00907 -0.00046 -0.00953 1.13888 D6 -1.99730 -0.00003 -0.00939 -0.00030 -0.00970 -2.00700 D7 -3.06898 -0.00000 -0.00474 -0.00012 -0.00486 -3.07384 D8 -0.92552 -0.00000 -0.00533 0.00008 -0.00525 -0.93077 D9 1.11617 0.00001 -0.00590 0.00049 -0.00542 1.11076 D10 0.07666 -0.00000 -0.00442 -0.00028 -0.00469 0.07197 D11 2.22012 -0.00000 -0.00501 -0.00007 -0.00508 2.21504 D12 -2.02137 0.00001 -0.00559 0.00033 -0.00525 -2.02662 D13 1.43817 0.00001 0.00371 -0.00011 0.00360 1.44177 D14 -1.69096 0.00002 0.00266 0.00085 0.00351 -1.68745 D15 -0.68889 -0.00001 0.00454 -0.00033 0.00420 -0.68468 D16 2.46517 0.00000 0.00348 0.00063 0.00411 2.46928 D17 -2.75096 -0.00002 0.00552 -0.00108 0.00444 -2.74652 D18 0.40310 -0.00001 0.00446 -0.00012 0.00434 0.40744 D19 -3.10792 -0.00000 0.00111 -0.00090 0.00021 -3.10771 D20 0.02150 -0.00001 0.00214 -0.00184 0.00030 0.02180 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019016 0.001800 NO RMS Displacement 0.005708 0.001200 NO Predicted change in Energy=-3.899378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041097 -0.005244 0.043669 2 6 0 -0.105177 0.168244 1.537564 3 6 0 1.173100 -0.029334 2.361124 4 6 0 0.905919 0.071720 3.845467 5 8 0 0.444553 -1.091663 4.346520 6 1 0 0.264127 -0.949060 5.296044 7 8 0 1.066294 1.068088 4.518690 8 1 0 1.612910 -1.001336 2.111577 9 1 0 1.894788 0.743311 2.076284 10 8 0 -1.164367 0.451685 2.067994 11 1 0 -0.894724 0.253757 -0.455310 12 1 0 0.855585 0.619372 -0.340327 13 1 0 0.300577 -1.046486 -0.184731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511031 0.000000 3 C 2.579265 1.533389 0.000000 4 C 3.899681 2.521518 1.511579 0.000000 5 O 4.456188 3.127268 2.366669 1.348100 0.000000 6 H 5.341158 3.938391 3.207161 1.886282 0.976978 7 O 4.714752 3.327037 2.422980 1.213136 2.254048 8 H 2.781912 2.156207 1.095671 2.158162 2.523527 9 H 2.850969 2.149600 1.094964 2.135159 3.259491 10 O 2.399962 1.218022 2.404383 2.754972 3.187825 11 H 1.091706 2.145283 3.505472 4.666062 5.163466 12 H 1.095896 2.157094 2.796333 4.221769 5.006308 13 H 1.097125 2.146277 2.877026 4.226030 4.533763 6 7 8 9 10 6 H 0.000000 7 O 2.305783 0.000000 8 H 3.458725 3.221102 0.000000 9 H 3.986229 2.599467 1.767624 0.000000 10 O 3.797760 3.370714 3.134715 3.073034 0.000000 11 H 5.988971 5.408271 3.801630 3.798685 2.545377 12 H 5.880347 4.884239 3.035139 2.633498 3.147751 13 H 5.481762 5.213436 2.645239 3.295007 3.076580 11 12 13 11 H 0.000000 12 H 1.791780 0.000000 13 H 1.786782 1.762761 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590846 -0.336719 0.166948 2 6 0 -1.186094 0.157219 -0.089782 3 6 0 -0.064346 -0.855760 0.168748 4 6 0 1.302932 -0.241042 -0.025020 5 8 0 1.704260 0.431367 1.072329 6 1 0 2.574407 0.826831 0.869998 7 8 0 1.967585 -0.318647 -1.036906 8 1 0 -0.169682 -1.255094 1.183603 9 1 0 -0.180782 -1.691275 -0.529323 10 8 0 -0.944884 1.284870 -0.481954 11 1 0 -3.314562 0.420311 -0.141214 12 1 0 -2.776067 -1.273042 -0.371551 13 1 0 -2.718870 -0.550645 1.235371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4160864 1.5917683 1.5673515 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8543632280 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.590846 -0.336719 0.166948 2 C 2 1.9255 1.100 -1.186094 0.157219 -0.089782 3 C 3 1.9255 1.100 -0.064346 -0.855760 0.168748 4 C 4 1.9255 1.100 1.302932 -0.241042 -0.025020 5 O 5 1.7500 1.100 1.704260 0.431367 1.072329 6 H 6 1.4430 1.100 2.574407 0.826831 0.869998 7 O 7 1.7500 1.100 1.967585 -0.318647 -1.036906 8 H 8 1.4430 1.100 -0.169682 -1.255094 1.183603 9 H 9 1.4430 1.100 -0.180782 -1.691275 -0.529323 10 O 10 1.7500 1.100 -0.944884 1.284870 -0.481954 11 H 11 1.4430 1.100 -3.314562 0.420311 -0.141214 12 H 12 1.4430 1.100 -2.776067 -1.273042 -0.371551 13 H 13 1.4430 1.100 -2.718870 -0.550645 1.235371 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000304 -0.000361 0.000133 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4399563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1148 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1183. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1208 266. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728939299 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102170 -0.000118176 0.000044229 2 6 0.000001015 0.000052136 -0.000056289 3 6 0.000101255 -0.000201308 -0.000047929 4 6 0.000037272 0.000164979 0.000000878 5 8 -0.000077662 -0.000139133 0.000006018 6 1 0.000019638 0.000014023 0.000031030 7 8 -0.000033965 -0.000009060 0.000000011 8 1 0.000004583 0.000072774 0.000028416 9 1 -0.000005046 0.000067530 -0.000026851 10 8 -0.000033787 0.000005662 0.000024181 11 1 0.000015175 0.000013653 -0.000000343 12 1 0.000026497 0.000036693 -0.000002543 13 1 0.000047196 0.000040226 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201308 RMS 0.000064380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141647 RMS 0.000035931 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.80D-07 DEPred=-3.90D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.79D-02 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00043 0.00125 0.00245 0.01791 0.02660 Eigenvalues --- 0.04628 0.04922 0.05723 0.06227 0.07256 Eigenvalues --- 0.09675 0.12659 0.15507 0.15988 0.16055 Eigenvalues --- 0.18623 0.23727 0.24274 0.25315 0.27284 Eigenvalues --- 0.28175 0.28940 0.29513 0.34571 0.34737 Eigenvalues --- 0.34796 0.34838 0.35356 0.38062 0.41007 Eigenvalues --- 0.51297 0.74996 0.89879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-6.92771546D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.69575 -1.92193 -0.02165 0.11367 0.13416 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00564110 RMS(Int)= 0.00002504 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85544 -0.00004 -0.00007 -0.00005 -0.00012 2.85531 R2 2.06303 -0.00001 -0.00002 -0.00002 -0.00004 2.06299 R3 2.07094 0.00004 0.00029 -0.00001 0.00028 2.07122 R4 2.07326 -0.00003 -0.00029 0.00005 -0.00024 2.07303 R5 2.89768 0.00004 -0.00025 0.00031 0.00007 2.89775 R6 2.30173 0.00004 0.00003 0.00002 0.00005 2.30178 R7 2.85647 0.00005 0.00030 -0.00011 0.00018 2.85665 R8 2.07052 -0.00006 -0.00009 -0.00008 -0.00016 2.07035 R9 2.06918 0.00005 0.00008 0.00004 0.00012 2.06930 R10 2.54754 0.00014 0.00020 0.00004 0.00024 2.54778 R11 2.29249 -0.00001 -0.00015 0.00006 -0.00009 2.29240 R12 1.84622 0.00003 -0.00001 0.00005 0.00003 1.84625 A1 1.91948 0.00001 -0.00012 0.00012 -0.00001 1.91947 A2 1.93150 -0.00004 -0.00150 0.00015 -0.00135 1.93015 A3 1.91525 0.00002 0.00136 -0.00009 0.00127 1.91652 A4 1.91954 -0.00001 -0.00069 0.00000 -0.00069 1.91885 A5 1.91001 0.00002 0.00103 0.00000 0.00104 1.91105 A6 1.86733 -0.00001 -0.00004 -0.00020 -0.00024 1.86709 A7 2.02139 0.00001 0.00022 -0.00013 0.00009 2.02148 A8 2.14295 0.00001 -0.00015 0.00011 -0.00003 2.14292 A9 2.11883 -0.00001 -0.00008 0.00002 -0.00006 2.11878 A10 1.95136 -0.00010 0.00022 -0.00043 -0.00020 1.95116 A11 1.90351 0.00006 0.00038 0.00005 0.00043 1.90394 A12 1.89526 -0.00001 -0.00037 0.00005 -0.00032 1.89495 A13 1.93255 0.00002 -0.00016 0.00025 0.00009 1.93263 A14 1.90157 0.00004 -0.00021 0.00003 -0.00018 1.90139 A15 1.87777 -0.00001 0.00013 0.00006 0.00018 1.87795 A16 1.94741 -0.00001 0.00018 -0.00021 -0.00003 1.94738 A17 2.18522 0.00002 0.00001 0.00010 0.00011 2.18533 A18 2.15049 -0.00001 -0.00019 0.00011 -0.00008 2.15040 A19 1.87388 -0.00003 0.00016 -0.00035 -0.00019 1.87369 D1 -3.04232 0.00002 -0.01081 -0.00013 -0.01094 -3.05325 D2 0.09500 0.00002 -0.01183 -0.00004 -0.01187 0.08313 D3 -0.91794 -0.00001 -0.01275 0.00005 -0.01270 -0.93064 D4 2.21937 -0.00001 -0.01378 0.00015 -0.01363 2.20574 D5 1.13888 -0.00003 -0.01287 -0.00015 -0.01302 1.12586 D6 -2.00700 -0.00003 -0.01390 -0.00006 -0.01395 -2.02095 D7 -3.07384 -0.00001 -0.00228 -0.00008 -0.00236 -3.07620 D8 -0.93077 -0.00001 -0.00207 -0.00001 -0.00208 -0.93285 D9 1.11076 0.00002 -0.00192 0.00012 -0.00180 1.10895 D10 0.07197 -0.00001 -0.00127 -0.00017 -0.00144 0.07053 D11 2.21504 -0.00001 -0.00106 -0.00010 -0.00116 2.21388 D12 -2.02662 0.00001 -0.00091 0.00003 -0.00088 -2.02750 D13 1.44177 0.00001 0.00170 -0.00006 0.00165 1.44342 D14 -1.68745 0.00003 0.00175 0.00003 0.00178 -1.68567 D15 -0.68468 -0.00001 0.00118 -0.00000 0.00117 -0.68351 D16 2.46928 0.00001 0.00123 0.00008 0.00131 2.47059 D17 -2.74652 -0.00004 0.00125 -0.00024 0.00101 -2.74551 D18 0.40744 -0.00002 0.00130 -0.00015 0.00114 0.40859 D19 -3.10771 -0.00001 -0.00018 -0.00026 -0.00044 -3.10815 D20 0.02180 -0.00002 -0.00023 -0.00035 -0.00057 0.02123 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020507 0.001800 NO RMS Displacement 0.005641 0.001200 NO Predicted change in Energy=-2.492926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040992 -0.004410 0.043467 2 6 0 -0.104933 0.168219 1.537430 3 6 0 1.172906 -0.032520 2.360973 4 6 0 0.906073 0.071268 3.845289 5 8 0 0.442837 -1.090710 4.348208 6 1 0 0.263203 -0.946312 5.297629 7 8 0 1.067990 1.068343 4.517010 8 1 0 1.609963 -1.005973 2.112632 9 1 0 1.896645 0.737945 2.075199 10 8 0 -1.163389 0.454306 2.067962 11 1 0 -0.897685 0.246181 -0.454399 12 1 0 0.848651 0.629175 -0.340685 13 1 0 0.311429 -1.042460 -0.186150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510967 0.000000 3 C 2.579313 1.533425 0.000000 4 C 3.899737 2.521457 1.511677 0.000000 5 O 4.457839 3.128167 2.366827 1.348225 0.000000 6 H 5.342544 3.939137 3.207261 1.886278 0.976995 7 O 4.713609 3.326239 2.423097 1.213088 2.254067 8 H 2.783208 2.156491 1.095584 2.158243 2.523325 9 H 2.849995 2.149441 1.095026 2.135160 3.259465 10 O 2.399903 1.218047 2.404398 2.754684 3.188505 11 H 1.091687 2.145208 3.505900 4.665989 5.162297 12 H 1.096045 2.156182 2.800346 4.223380 5.010829 13 H 1.097000 2.147052 2.872274 4.224511 4.536519 6 7 8 9 10 6 H 0.000000 7 O 2.305620 0.000000 8 H 3.458545 3.221421 0.000000 9 H 3.986090 2.599668 1.767721 0.000000 10 O 3.798374 3.369559 3.134628 3.073160 0.000000 11 H 5.987948 5.408764 3.800767 3.801180 2.544842 12 H 5.883494 4.882436 3.045007 2.635644 3.143321 13 H 5.484834 5.210334 2.640439 3.285795 3.081626 11 12 13 11 H 0.000000 12 H 1.791453 0.000000 13 H 1.787319 1.762626 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591057 -0.336749 0.165960 2 6 0 -1.186129 0.157667 -0.088502 3 6 0 -0.064511 -0.855796 0.168903 4 6 0 1.302794 -0.241164 -0.025699 5 8 0 1.705925 0.429144 1.072428 6 1 0 2.576120 0.824277 0.869577 7 8 0 1.965993 -0.316960 -1.038618 8 1 0 -0.169045 -1.255888 1.183449 9 1 0 -0.181670 -1.690658 -0.529926 10 8 0 -0.944646 1.285849 -0.479054 11 1 0 -3.314150 0.425323 -0.130964 12 1 0 -2.778733 -1.265197 -0.385472 13 1 0 -2.717278 -0.565861 1.231316 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4160826 1.5916990 1.5673579 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8509947501 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591057 -0.336749 0.165960 2 C 2 1.9255 1.100 -1.186129 0.157667 -0.088502 3 C 3 1.9255 1.100 -0.064511 -0.855796 0.168903 4 C 4 1.9255 1.100 1.302794 -0.241164 -0.025699 5 O 5 1.7500 1.100 1.705925 0.429144 1.072428 6 H 6 1.4430 1.100 2.576120 0.824277 0.869577 7 O 7 1.7500 1.100 1.965993 -0.316960 -1.038618 8 H 8 1.4430 1.100 -0.169045 -1.255888 1.183449 9 H 9 1.4430 1.100 -0.181670 -1.690658 -0.529926 10 O 10 1.7500 1.100 -0.944646 1.285849 -0.479054 11 H 11 1.4430 1.100 -3.314150 0.425323 -0.130964 12 H 12 1.4430 1.100 -2.778733 -1.265197 -0.385472 13 H 13 1.4430 1.100 -2.717278 -0.565861 1.231316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001201 -0.000180 0.000102 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4399563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1182 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1191. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1038 622. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728940756 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021442 -0.000021216 0.000024342 2 6 -0.000048999 0.000017103 -0.000024314 3 6 0.000090147 -0.000063866 0.000005130 4 6 -0.000007851 0.000037631 -0.000032066 5 8 -0.000034092 -0.000065246 -0.000007674 6 1 0.000007942 0.000005066 0.000016220 7 8 -0.000011051 0.000034625 0.000014855 8 1 0.000001440 0.000037257 0.000008903 9 1 -0.000003846 0.000023961 -0.000013755 10 8 -0.000008529 -0.000013267 0.000021862 11 1 0.000007683 -0.000006320 -0.000004762 12 1 0.000006129 0.000008002 -0.000004428 13 1 0.000022470 0.000006271 -0.000004312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090147 RMS 0.000028046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088682 RMS 0.000020702 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.46D-06 DEPred=-2.49D-07 R= 5.84D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 4.2426D-01 9.5182D-02 Trust test= 5.84D+00 RLast= 3.17D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00038 0.00112 0.00256 0.01789 0.02711 Eigenvalues --- 0.04324 0.04866 0.05799 0.06036 0.07156 Eigenvalues --- 0.09716 0.12620 0.15597 0.15974 0.16098 Eigenvalues --- 0.18256 0.23711 0.23752 0.25581 0.26669 Eigenvalues --- 0.27965 0.28843 0.30210 0.34560 0.34728 Eigenvalues --- 0.34803 0.34848 0.35212 0.37214 0.41218 Eigenvalues --- 0.46615 0.74627 0.90476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.40963485D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.25759 -0.14650 -0.11108 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229799 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85531 -0.00001 -0.00002 -0.00003 -0.00005 2.85526 R2 2.06299 -0.00000 -0.00001 -0.00001 -0.00002 2.06297 R3 2.07122 0.00001 0.00009 0.00001 0.00009 2.07132 R4 2.07303 -0.00000 -0.00008 0.00001 -0.00006 2.07297 R5 2.89775 0.00004 -0.00001 0.00016 0.00015 2.89790 R6 2.30178 0.00001 0.00001 -0.00001 -0.00000 2.30177 R7 2.85665 -0.00000 0.00005 -0.00001 0.00004 2.85670 R8 2.07035 -0.00003 -0.00003 -0.00006 -0.00009 2.07026 R9 2.06930 0.00001 0.00002 0.00001 0.00003 2.06933 R10 2.54778 0.00006 0.00005 0.00010 0.00015 2.54792 R11 2.29240 0.00003 -0.00002 0.00002 -0.00001 2.29240 R12 1.84625 0.00002 0.00000 0.00002 0.00002 1.84627 A1 1.91947 0.00001 -0.00002 0.00006 0.00003 1.91950 A2 1.93015 -0.00000 -0.00044 0.00000 -0.00044 1.92971 A3 1.91652 0.00001 0.00043 0.00001 0.00045 1.91697 A4 1.91885 -0.00001 -0.00023 -0.00002 -0.00025 1.91860 A5 1.91105 0.00000 0.00032 0.00001 0.00033 1.91138 A6 1.86709 -0.00001 -0.00005 -0.00006 -0.00011 1.86698 A7 2.02148 -0.00001 0.00002 -0.00004 -0.00001 2.02147 A8 2.14292 0.00003 -0.00002 0.00006 0.00004 2.14296 A9 2.11878 -0.00002 -0.00000 -0.00002 -0.00003 2.11875 A10 1.95116 -0.00009 -0.00000 -0.00022 -0.00022 1.95094 A11 1.90394 0.00003 0.00005 0.00005 0.00010 1.90403 A12 1.89495 0.00001 -0.00003 -0.00003 -0.00007 1.89488 A13 1.93263 0.00003 -0.00000 0.00007 0.00007 1.93270 A14 1.90139 0.00003 -0.00005 0.00008 0.00003 1.90142 A15 1.87795 -0.00001 0.00004 0.00006 0.00010 1.87805 A16 1.94738 -0.00001 0.00002 0.00002 0.00004 1.94742 A17 2.18533 -0.00000 0.00000 -0.00001 -0.00001 2.18532 A18 2.15040 0.00001 -0.00002 -0.00001 -0.00003 2.15037 A19 1.87369 -0.00001 -0.00003 -0.00007 -0.00010 1.87359 D1 -3.05325 0.00000 -0.00375 0.00003 -0.00373 -3.05698 D2 0.08313 0.00000 -0.00401 -0.00002 -0.00403 0.07909 D3 -0.93064 -0.00000 -0.00435 0.00004 -0.00431 -0.93495 D4 2.20574 0.00000 -0.00461 -0.00001 -0.00462 2.20112 D5 1.12586 -0.00001 -0.00441 -0.00003 -0.00444 1.12142 D6 -2.02095 -0.00001 -0.00467 -0.00008 -0.00475 -2.02570 D7 -3.07620 -0.00000 -0.00115 -0.00049 -0.00163 -3.07783 D8 -0.93285 -0.00001 -0.00112 -0.00051 -0.00163 -0.93448 D9 1.10895 0.00000 -0.00107 -0.00042 -0.00149 1.10747 D10 0.07053 -0.00000 -0.00089 -0.00044 -0.00133 0.06920 D11 2.21388 -0.00001 -0.00086 -0.00046 -0.00132 2.21256 D12 -2.02750 0.00000 -0.00081 -0.00037 -0.00118 -2.02869 D13 1.44342 -0.00001 0.00082 -0.00073 0.00010 1.44352 D14 -1.68567 0.00000 0.00085 -0.00065 0.00020 -1.68547 D15 -0.68351 0.00000 0.00077 -0.00069 0.00008 -0.68343 D16 2.47059 0.00001 0.00079 -0.00062 0.00018 2.47077 D17 -2.74551 -0.00002 0.00075 -0.00086 -0.00010 -2.74562 D18 0.40859 -0.00001 0.00078 -0.00078 -0.00001 0.40858 D19 -3.10815 -0.00000 -0.00009 0.00002 -0.00007 -3.10823 D20 0.02123 -0.00001 -0.00011 -0.00005 -0.00017 0.02106 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007862 0.001800 NO RMS Displacement 0.002298 0.001200 NO Predicted change in Energy=-7.012750D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040971 -0.003853 0.043404 2 6 0 -0.104904 0.167730 1.537466 3 6 0 1.172965 -0.033929 2.360886 4 6 0 0.906260 0.071162 3.845156 5 8 0 0.441822 -1.090039 4.348972 6 1 0 0.262456 -0.944683 5.298309 7 8 0 1.069115 1.068569 4.516150 8 1 0 1.608938 -1.007966 2.113137 9 1 0 1.897413 0.735672 2.074511 10 8 0 -1.163197 0.453998 2.068223 11 1 0 -0.898753 0.243677 -0.453997 12 1 0 0.846008 0.633281 -0.340523 13 1 0 0.315590 -1.040566 -0.187129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510941 0.000000 3 C 2.579349 1.533504 0.000000 4 C 3.899702 2.521351 1.511699 0.000000 5 O 4.458520 3.128171 2.366944 1.348303 0.000000 6 H 5.343056 3.939080 3.207328 1.886287 0.977006 7 O 4.713028 3.326017 2.423108 1.213085 2.254114 8 H 2.783983 2.156597 1.095536 2.158278 2.523460 9 H 2.849328 2.149476 1.095043 2.135215 3.259622 10 O 2.399905 1.218047 2.404450 2.754398 3.187781 11 H 1.091678 2.145202 3.506088 4.665893 5.161826 12 H 1.096095 2.155879 2.801728 4.223686 5.012441 13 H 1.096966 2.147329 2.870678 4.224234 4.538127 6 7 8 9 10 6 H 0.000000 7 O 2.305570 0.000000 8 H 3.458661 3.221471 0.000000 9 H 3.986170 2.599712 1.767762 0.000000 10 O 3.797664 3.369460 3.134340 3.073550 0.000000 11 H 5.987456 5.408818 3.800698 3.801836 2.544752 12 H 5.884465 4.881243 3.048967 2.635968 3.141832 13 H 5.486533 5.209327 2.639136 3.282103 3.083366 11 12 13 11 H 0.000000 12 H 1.791329 0.000000 13 H 1.787492 1.762565 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591166 -0.336168 0.166317 2 6 0 -1.186084 0.157555 -0.088485 3 6 0 -0.064592 -0.855227 0.172600 4 6 0 1.302688 -0.241439 -0.024999 5 8 0 1.706416 0.433172 1.070366 6 1 0 2.576584 0.827345 0.865488 7 8 0 1.965386 -0.321153 -1.037941 8 1 0 -0.168804 -1.251285 1.188708 9 1 0 -0.182182 -1.692751 -0.522991 10 8 0 -0.944306 1.284534 -0.482312 11 1 0 -3.313958 0.426514 -0.129738 12 1 0 -2.779427 -1.263843 -0.386314 13 1 0 -2.717256 -0.566732 1.231341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4161010 1.5919196 1.5672833 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8519137911 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591166 -0.336168 0.166317 2 C 2 1.9255 1.100 -1.186084 0.157555 -0.088485 3 C 3 1.9255 1.100 -0.064592 -0.855227 0.172600 4 C 4 1.9255 1.100 1.302688 -0.241439 -0.024999 5 O 5 1.7500 1.100 1.706416 0.433172 1.070366 6 H 6 1.4430 1.100 2.576584 0.827345 0.865488 7 O 7 1.7500 1.100 1.965386 -0.321153 -1.037941 8 H 8 1.4430 1.100 -0.168804 -1.251285 1.188708 9 H 9 1.4430 1.100 -0.182182 -1.692751 -0.522991 10 O 10 1.7500 1.100 -0.944306 1.284534 -0.482312 11 H 11 1.4430 1.100 -3.313958 0.426514 -0.129738 12 H 12 1.4430 1.100 -2.779427 -1.263843 -0.386314 13 H 13 1.4430 1.100 -2.717256 -0.566732 1.231341 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001585 -0.000051 0.000052 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4392300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1113 374. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1208 426. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728940252 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005119 0.000004965 0.000009695 2 6 -0.000031971 -0.000001504 -0.000010443 3 6 0.000044262 -0.000003178 0.000015775 4 6 -0.000020500 -0.000008051 -0.000018854 5 8 -0.000003463 -0.000009216 -0.000022147 6 1 0.000005101 -0.000000615 0.000005232 7 8 -0.000008066 0.000030145 0.000013967 8 1 0.000006779 0.000012820 0.000000235 9 1 -0.000005290 0.000005261 -0.000002684 10 8 -0.000005652 -0.000017161 0.000018666 11 1 0.000002057 -0.000012365 -0.000005255 12 1 -0.000001418 0.000000360 -0.000002090 13 1 0.000013043 -0.000001460 -0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044262 RMS 0.000013833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058078 RMS 0.000012718 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= 5.04D-07 DEPred=-7.01D-08 R=-7.19D+00 Trust test=-7.19D+00 RLast= 1.12D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00032 0.00117 0.00258 0.01770 0.02789 Eigenvalues --- 0.04413 0.04947 0.05592 0.06064 0.07080 Eigenvalues --- 0.09698 0.12575 0.15586 0.15890 0.16145 Eigenvalues --- 0.17680 0.21290 0.23899 0.24964 0.25629 Eigenvalues --- 0.27946 0.28834 0.30187 0.33840 0.34695 Eigenvalues --- 0.34769 0.34871 0.34924 0.35552 0.41229 Eigenvalues --- 0.50032 0.74739 0.88603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.46093473D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 0.86519 0.00000 0.13481 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126268 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85526 -0.00000 0.00002 -0.00006 -0.00003 2.85523 R2 2.06297 -0.00000 0.00001 -0.00001 -0.00000 2.06297 R3 2.07132 -0.00000 -0.00005 0.00007 0.00002 2.07134 R4 2.07297 0.00000 0.00004 -0.00005 -0.00001 2.07295 R5 2.89790 0.00001 -0.00003 0.00017 0.00014 2.89804 R6 2.30177 0.00001 -0.00001 -0.00000 -0.00001 2.30177 R7 2.85670 -0.00002 -0.00003 0.00000 -0.00003 2.85667 R8 2.07026 -0.00000 0.00003 -0.00006 -0.00002 2.07024 R9 2.06933 -0.00000 -0.00002 0.00000 -0.00002 2.06931 R10 2.54792 0.00000 -0.00005 0.00008 0.00003 2.54795 R11 2.29240 0.00003 0.00001 0.00001 0.00002 2.29242 R12 1.84627 0.00001 -0.00001 0.00002 0.00001 1.84629 A1 1.91950 0.00001 -0.00000 0.00007 0.00006 1.91957 A2 1.92971 0.00000 0.00024 -0.00035 -0.00011 1.92960 A3 1.91697 -0.00000 -0.00023 0.00033 0.00010 1.91707 A4 1.91860 -0.00000 0.00013 -0.00019 -0.00007 1.91854 A5 1.91138 -0.00000 -0.00018 0.00025 0.00007 1.91144 A6 1.86698 -0.00000 0.00005 -0.00011 -0.00006 1.86691 A7 2.02147 -0.00001 -0.00001 -0.00003 -0.00004 2.02143 A8 2.14296 0.00002 -0.00000 0.00007 0.00007 2.14303 A9 2.11875 -0.00002 0.00001 -0.00004 -0.00003 2.11872 A10 1.95094 -0.00006 0.00006 -0.00030 -0.00024 1.95070 A11 1.90403 0.00001 -0.00007 0.00003 -0.00004 1.90399 A12 1.89488 0.00002 0.00005 0.00003 0.00008 1.89496 A13 1.93270 0.00002 -0.00002 0.00008 0.00006 1.93276 A14 1.90142 0.00002 0.00002 0.00009 0.00011 1.90153 A15 1.87805 -0.00001 -0.00004 0.00008 0.00004 1.87810 A16 1.94742 -0.00002 -0.00000 -0.00002 -0.00002 1.94741 A17 2.18532 0.00001 -0.00001 0.00002 0.00001 2.18532 A18 2.15037 0.00002 0.00002 -0.00000 0.00001 2.15038 A19 1.87359 -0.00000 0.00004 -0.00010 -0.00006 1.87354 D1 -3.05698 -0.00000 0.00198 -0.00320 -0.00123 -3.05820 D2 0.07909 -0.00000 0.00214 -0.00341 -0.00127 0.07783 D3 -0.93495 0.00000 0.00229 -0.00363 -0.00134 -0.93628 D4 2.20112 0.00000 0.00246 -0.00384 -0.00138 2.19975 D5 1.12142 -0.00000 0.00235 -0.00377 -0.00142 1.12000 D6 -2.02570 -0.00000 0.00252 -0.00398 -0.00146 -2.02715 D7 -3.07783 0.00000 0.00054 -0.00201 -0.00147 -3.07931 D8 -0.93448 -0.00001 0.00050 -0.00209 -0.00159 -0.93606 D9 1.10747 0.00000 0.00044 -0.00196 -0.00151 1.10595 D10 0.06920 -0.00000 0.00037 -0.00181 -0.00143 0.06777 D11 2.21256 -0.00001 0.00033 -0.00188 -0.00155 2.21101 D12 -2.02869 -0.00000 0.00028 -0.00175 -0.00147 -2.03016 D13 1.44352 -0.00001 -0.00024 0.00004 -0.00020 1.44332 D14 -1.68547 -0.00000 -0.00027 0.00015 -0.00012 -1.68559 D15 -0.68343 0.00000 -0.00017 0.00015 -0.00002 -0.68345 D16 2.47077 0.00001 -0.00020 0.00026 0.00006 2.47083 D17 -2.74562 -0.00001 -0.00012 -0.00006 -0.00018 -2.74579 D18 0.40858 -0.00000 -0.00015 0.00006 -0.00010 0.40848 D19 -3.10823 0.00000 0.00007 -0.00016 -0.00009 -3.10832 D20 0.02106 -0.00000 0.00010 -0.00027 -0.00017 0.02089 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004031 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-2.149395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040996 -0.003338 0.043389 2 6 0 -0.104953 0.167095 1.537558 3 6 0 1.173070 -0.034752 2.360831 4 6 0 0.906394 0.071237 3.845027 5 8 0 0.441199 -1.089442 4.349383 6 1 0 0.261989 -0.943493 5.298665 7 8 0 1.069788 1.068898 4.515532 8 1 0 1.608447 -1.009151 2.113517 9 1 0 1.897866 0.734320 2.073950 10 8 0 -1.163301 0.452647 2.068585 11 1 0 -0.899146 0.243021 -0.453800 12 1 0 0.844947 0.635414 -0.340160 13 1 0 0.317389 -1.039402 -0.187913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510924 0.000000 3 C 2.579363 1.533579 0.000000 4 C 3.899606 2.521195 1.511684 0.000000 5 O 4.458852 3.127863 2.366928 1.348317 0.000000 6 H 5.343281 3.938778 3.207296 1.886266 0.977012 7 O 4.712554 3.325897 2.423107 1.213096 2.254143 8 H 2.784599 2.156623 1.095523 2.158297 2.523492 9 H 2.848734 2.149592 1.095034 2.135277 3.259690 10 O 2.399932 1.218043 2.404495 2.754061 3.186612 11 H 1.091677 2.145231 3.506193 4.665769 5.161642 12 H 1.096107 2.155797 2.802167 4.223489 5.012979 13 H 1.096960 2.147384 2.870123 4.224340 4.539260 6 7 8 9 10 6 H 0.000000 7 O 2.305549 0.000000 8 H 3.458674 3.221509 0.000000 9 H 3.986218 2.599803 1.767773 0.000000 10 O 3.796587 3.369570 3.133920 3.074103 0.000000 11 H 5.987228 5.408608 3.800931 3.801865 2.544828 12 H 5.884652 4.880185 3.050911 2.635593 3.141420 13 H 5.487695 5.208976 2.639001 3.280247 3.083899 11 12 13 11 H 0.000000 12 H 1.791298 0.000000 13 H 1.787530 1.762528 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591225 -0.335508 0.166844 2 6 0 -1.185996 0.157318 -0.088781 3 6 0 -0.064640 -0.854527 0.176915 4 6 0 1.302577 -0.241728 -0.024040 5 8 0 1.706525 0.438335 1.067884 6 1 0 2.576688 0.831407 0.860846 7 8 0 1.965027 -0.326411 -1.036754 8 1 0 -0.168674 -1.245555 1.194975 9 1 0 -0.182560 -1.695406 -0.514546 10 8 0 -0.943899 1.282798 -0.486667 11 1 0 -3.313847 0.426483 -0.131395 12 1 0 -2.779393 -1.264525 -0.383584 13 1 0 -2.717741 -0.563510 1.232362 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4162103 1.5922599 1.5672404 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8572215349 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591225 -0.335508 0.166844 2 C 2 1.9255 1.100 -1.185996 0.157318 -0.088781 3 C 3 1.9255 1.100 -0.064640 -0.854527 0.176915 4 C 4 1.9255 1.100 1.302577 -0.241728 -0.024040 5 O 5 1.7500 1.100 1.706525 0.438335 1.067884 6 H 6 1.4430 1.100 2.576688 0.831407 0.860846 7 O 7 1.7500 1.100 1.965027 -0.326411 -1.036754 8 H 8 1.4430 1.100 -0.168674 -1.245555 1.194975 9 H 9 1.4430 1.100 -0.182560 -1.695406 -0.514546 10 O 10 1.7500 1.100 -0.943899 1.282798 -0.486667 11 H 11 1.4430 1.100 -3.313847 0.426483 -0.131395 12 H 12 1.4430 1.100 -2.779393 -1.264525 -0.383584 13 H 13 1.4430 1.100 -2.717741 -0.563510 1.232362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002135 -0.000011 0.000038 Ang= 0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1203. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 799 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1203. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1190 199. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728939335 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008530 0.000003804 -0.000001915 2 6 -0.000002774 -0.000005930 -0.000001902 3 6 0.000000556 0.000022694 0.000005122 4 6 -0.000014458 -0.000014176 -0.000005288 5 8 0.000011897 0.000010072 -0.000011645 6 1 0.000000196 -0.000005757 -0.000000389 7 8 -0.000008355 0.000014165 0.000006779 8 1 0.000009268 0.000003302 -0.000000502 9 1 -0.000005552 0.000002729 0.000002831 10 8 -0.000005585 -0.000016771 0.000010597 11 1 0.000000423 -0.000012559 -0.000002594 12 1 -0.000004620 0.000001118 0.000000770 13 1 0.000010474 -0.000002692 -0.000001863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022694 RMS 0.000008354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019426 RMS 0.000006073 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= 9.17D-07 DEPred=-2.15D-08 R=-4.27D+01 Trust test=-4.27D+01 RLast= 4.98D-03 DXMaxT set to 6.31D-02 ITU= -1 -1 1 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00025 0.00119 0.00211 0.01809 0.02773 Eigenvalues --- 0.04703 0.04857 0.05567 0.06067 0.07050 Eigenvalues --- 0.09703 0.12474 0.15537 0.15695 0.16136 Eigenvalues --- 0.18363 0.18629 0.23948 0.24539 0.25569 Eigenvalues --- 0.27969 0.28857 0.30157 0.32717 0.34653 Eigenvalues --- 0.34762 0.34858 0.34880 0.35719 0.40929 Eigenvalues --- 0.51902 0.74792 0.87164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.71920542D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.51817 0.00000 0.00000 0.44815 0.03367 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00452131 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85523 0.00000 0.00009 0.00000 0.00009 2.85533 R2 2.06297 0.00000 0.00003 0.00000 0.00003 2.06300 R3 2.07134 -0.00000 -0.00020 0.00000 -0.00020 2.07115 R4 2.07295 0.00000 0.00015 0.00000 0.00015 2.07311 R5 2.89804 -0.00001 -0.00017 0.00000 -0.00017 2.89788 R6 2.30177 0.00001 -0.00002 0.00000 -0.00002 2.30175 R7 2.85667 -0.00001 -0.00010 0.00000 -0.00010 2.85657 R8 2.07024 0.00001 0.00013 0.00000 0.00013 2.07037 R9 2.06931 -0.00001 -0.00006 0.00000 -0.00006 2.06925 R10 2.54795 -0.00001 -0.00019 0.00000 -0.00019 2.54776 R11 2.29242 0.00001 0.00004 0.00000 0.00004 2.29246 R12 1.84629 0.00000 -0.00003 0.00000 -0.00003 1.84626 A1 1.91957 0.00000 -0.00004 0.00000 -0.00004 1.91953 A2 1.92960 0.00000 0.00094 0.00000 0.00094 1.93054 A3 1.91707 -0.00000 -0.00091 0.00000 -0.00091 1.91616 A4 1.91854 -0.00000 0.00050 0.00000 0.00050 1.91904 A5 1.91144 -0.00000 -0.00071 0.00000 -0.00071 1.91074 A6 1.86691 -0.00000 0.00020 0.00000 0.00020 1.86711 A7 2.02143 0.00000 -0.00002 0.00000 -0.00002 2.02141 A8 2.14303 0.00001 -0.00003 0.00000 -0.00003 2.14299 A9 2.11872 -0.00001 0.00005 0.00000 0.00005 2.11877 A10 1.95070 -0.00002 0.00031 0.00000 0.00031 1.95100 A11 1.90399 0.00000 -0.00021 0.00000 -0.00021 1.90378 A12 1.89496 0.00001 0.00013 0.00000 0.00013 1.89509 A13 1.93276 0.00001 -0.00010 0.00000 -0.00010 1.93267 A14 1.90153 0.00001 0.00002 0.00000 0.00002 1.90155 A15 1.87810 -0.00000 -0.00015 0.00000 -0.00015 1.87794 A16 1.94741 -0.00001 -0.00001 0.00000 -0.00001 1.94740 A17 2.18532 0.00000 -0.00004 0.00000 -0.00004 2.18528 A18 2.15038 0.00001 0.00005 0.00000 0.00005 2.15043 A19 1.87354 0.00001 0.00016 0.00000 0.00016 1.87370 D1 -3.05820 -0.00000 0.00794 0.00000 0.00794 -3.05026 D2 0.07783 -0.00000 0.00856 0.00000 0.00856 0.08639 D3 -0.93628 -0.00000 0.00916 0.00000 0.00916 -0.92712 D4 2.19975 0.00000 0.00979 0.00000 0.00979 2.20953 D5 1.12000 -0.00000 0.00942 0.00000 0.00942 1.12942 D6 -2.02715 0.00000 0.01004 0.00000 0.01004 -2.01711 D7 -3.07931 0.00000 0.00280 0.00000 0.00280 -3.07651 D8 -0.93606 -0.00000 0.00273 0.00000 0.00273 -0.93334 D9 1.10595 -0.00000 0.00250 0.00000 0.00250 1.10845 D10 0.06777 0.00000 0.00218 0.00000 0.00218 0.06995 D11 2.21101 -0.00000 0.00211 0.00000 0.00211 2.21312 D12 -2.03016 -0.00000 0.00188 0.00000 0.00188 -2.02828 D13 1.44332 -0.00001 -0.00087 0.00000 -0.00087 1.44245 D14 -1.68559 -0.00000 -0.00101 0.00000 -0.00101 -1.68660 D15 -0.68345 0.00000 -0.00074 0.00000 -0.00074 -0.68419 D16 2.47083 0.00000 -0.00088 0.00000 -0.00088 2.46994 D17 -2.74579 -0.00000 -0.00050 0.00000 -0.00050 -2.74629 D18 0.40848 0.00000 -0.00065 0.00000 -0.00065 0.40784 D19 -3.10832 0.00000 0.00029 0.00000 0.00029 -3.10803 D20 0.02089 0.00000 0.00043 0.00000 0.00043 0.02132 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015893 0.001800 NO RMS Displacement 0.004521 0.001200 NO Predicted change in Energy=-1.982551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041025 -0.004322 0.043545 2 6 0 -0.105050 0.167685 1.537572 3 6 0 1.173123 -0.032016 2.360971 4 6 0 0.906167 0.071472 3.845242 5 8 0 0.442795 -1.090558 4.347889 6 1 0 0.262982 -0.946303 5.297299 7 8 0 1.068091 1.068450 4.517152 8 1 0 1.610768 -1.005188 2.112522 9 1 0 1.896320 0.738897 2.075127 10 8 0 -1.163799 0.452228 2.068319 11 1 0 -0.896986 0.248354 -0.454530 12 1 0 0.850269 0.627370 -0.340269 13 1 0 0.308978 -1.043016 -0.186276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510973 0.000000 3 C 2.579317 1.533491 0.000000 4 C 3.899630 2.521341 1.511633 0.000000 5 O 4.457432 3.127489 2.366798 1.348214 0.000000 6 H 5.342145 3.938523 3.207225 1.886272 0.976996 7 O 4.713689 3.326490 2.423050 1.213115 2.254099 8 H 2.783251 2.156439 1.095593 2.158235 2.523552 9 H 2.849880 2.149589 1.095002 2.135221 3.259615 10 O 2.399947 1.218034 2.404443 2.754486 3.187126 11 H 1.091691 2.145260 3.505853 4.665907 5.162453 12 H 1.096004 2.156439 2.799236 4.222635 5.009604 13 H 1.097042 2.146827 2.873558 4.225145 4.536388 6 7 8 9 10 6 H 0.000000 7 O 2.305658 0.000000 8 H 3.458728 3.221292 0.000000 9 H 3.986237 2.599626 1.767703 0.000000 10 O 3.797091 3.370141 3.134364 3.073525 0.000000 11 H 5.988010 5.408485 3.801309 3.800310 2.545097 12 H 5.882475 4.882268 3.042989 2.634539 3.144589 13 H 5.484620 5.211216 2.642074 3.287675 3.080263 11 12 13 11 H 0.000000 12 H 1.791538 0.000000 13 H 1.787161 1.762639 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591028 -0.336066 0.166949 2 6 0 -1.186034 0.157248 -0.089317 3 6 0 -0.064494 -0.855168 0.172899 4 6 0 1.302749 -0.241394 -0.024490 5 8 0 1.705303 0.435033 1.070078 6 1 0 2.575467 0.829282 0.865376 7 8 0 1.966362 -0.322666 -1.036745 8 1 0 -0.169191 -1.250303 1.189378 9 1 0 -0.181666 -1.693400 -0.521844 10 8 0 -0.944358 1.283758 -0.484507 11 1 0 -3.314196 0.423435 -0.136327 12 1 0 -2.777753 -1.268816 -0.377416 13 1 0 -2.718268 -0.556923 1.233970 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4161396 1.5920366 1.5673117 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8563137533 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591028 -0.336066 0.166949 2 C 2 1.9255 1.100 -1.186034 0.157248 -0.089317 3 C 3 1.9255 1.100 -0.064494 -0.855168 0.172899 4 C 4 1.9255 1.100 1.302749 -0.241394 -0.024490 5 O 5 1.7500 1.100 1.705303 0.435033 1.070078 6 H 6 1.4430 1.100 2.575467 0.829282 0.865376 7 O 7 1.7500 1.100 1.966362 -0.322666 -1.036745 8 H 8 1.4430 1.100 -0.169191 -1.250303 1.189378 9 H 9 1.4430 1.100 -0.181666 -1.693400 -0.521844 10 O 10 1.7500 1.100 -0.944358 1.283758 -0.484507 11 H 11 1.4430 1.100 -3.314196 0.423435 -0.136327 12 H 12 1.4430 1.100 -2.777753 -1.268816 -0.377416 13 H 13 1.4430 1.100 -2.718268 -0.556923 1.233970 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001194 0.000128 -0.000098 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 827 304. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 537. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1211 427. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728939489 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044355 -0.000056477 0.000019563 2 6 -0.000000409 0.000022151 -0.000027916 3 6 0.000046612 -0.000082320 -0.000021142 4 6 0.000010808 0.000070443 -0.000001981 5 8 -0.000030407 -0.000060119 -0.000001771 6 1 0.000009359 0.000003235 0.000014168 7 8 -0.000020705 0.000002430 0.000003125 8 1 0.000006864 0.000036200 0.000013223 9 1 -0.000005452 0.000033171 -0.000011046 10 8 -0.000018268 -0.000006056 0.000016733 11 1 0.000007234 0.000000165 -0.000001065 12 1 0.000010404 0.000018776 -0.000000547 13 1 0.000028315 0.000018401 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082320 RMS 0.000028495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060573 RMS 0.000016759 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.54D-07 DEPred=-1.98D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 2.34D-02 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 1 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 0 Eigenvalues --- 0.00033 0.00107 0.00193 0.01789 0.02746 Eigenvalues --- 0.04420 0.04783 0.05473 0.06031 0.07016 Eigenvalues --- 0.09702 0.12346 0.15416 0.15628 0.16171 Eigenvalues --- 0.17673 0.18133 0.23912 0.24444 0.25650 Eigenvalues --- 0.27960 0.28856 0.30405 0.32515 0.34618 Eigenvalues --- 0.34750 0.34838 0.34876 0.35396 0.40126 Eigenvalues --- 0.46464 0.74984 0.87621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.64527816D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.71649 0.28351 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128177 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85533 -0.00002 -0.00003 0.00000 -0.00003 2.85530 R2 2.06300 -0.00000 -0.00001 0.00000 -0.00001 2.06299 R3 2.07115 0.00002 0.00006 0.00000 0.00006 2.07120 R4 2.07311 -0.00001 -0.00004 0.00000 -0.00004 2.07306 R5 2.89788 0.00002 0.00005 0.00000 0.00005 2.89792 R6 2.30175 0.00002 0.00001 0.00000 0.00001 2.30175 R7 2.85657 0.00002 0.00003 0.00000 0.00003 2.85660 R8 2.07037 -0.00003 -0.00004 0.00000 -0.00004 2.07033 R9 2.06925 0.00002 0.00002 0.00000 0.00002 2.06927 R10 2.54776 0.00006 0.00005 0.00000 0.00005 2.54781 R11 2.29246 -0.00000 -0.00001 0.00000 -0.00001 2.29244 R12 1.84626 0.00001 0.00001 0.00000 0.00001 1.84626 A1 1.91953 0.00000 0.00001 0.00000 0.00001 1.91954 A2 1.93054 -0.00002 -0.00027 0.00000 -0.00027 1.93027 A3 1.91616 0.00001 0.00026 0.00000 0.00026 1.91642 A4 1.91904 -0.00000 -0.00014 0.00000 -0.00014 1.91890 A5 1.91074 0.00001 0.00020 0.00000 0.00020 1.91094 A6 1.86711 -0.00001 -0.00006 0.00000 -0.00006 1.86705 A7 2.02141 0.00000 0.00000 0.00000 0.00000 2.02141 A8 2.14299 0.00001 0.00001 0.00000 0.00001 2.14300 A9 2.11877 -0.00001 -0.00001 0.00000 -0.00001 2.11876 A10 1.95100 -0.00006 -0.00009 0.00000 -0.00009 1.95092 A11 1.90378 0.00003 0.00006 0.00000 0.00006 1.90384 A12 1.89509 0.00000 -0.00004 0.00000 -0.00004 1.89505 A13 1.93267 0.00001 0.00003 0.00000 0.00003 1.93269 A14 1.90155 0.00002 -0.00000 0.00000 -0.00000 1.90155 A15 1.87794 -0.00000 0.00004 0.00000 0.00004 1.87799 A16 1.94740 -0.00001 0.00000 0.00000 0.00000 1.94740 A17 2.18528 0.00001 0.00001 0.00000 0.00001 2.18529 A18 2.15043 -0.00000 -0.00001 0.00000 -0.00001 2.15042 A19 1.87370 -0.00001 -0.00005 0.00000 -0.00005 1.87365 D1 -3.05026 0.00001 -0.00225 0.00000 -0.00225 -3.05252 D2 0.08639 0.00001 -0.00243 0.00000 -0.00243 0.08396 D3 -0.92712 -0.00000 -0.00260 0.00000 -0.00260 -0.92972 D4 2.20953 -0.00000 -0.00277 0.00000 -0.00277 2.20676 D5 1.12942 -0.00002 -0.00267 0.00000 -0.00267 1.12675 D6 -2.01711 -0.00001 -0.00285 0.00000 -0.00285 -2.01996 D7 -3.07651 -0.00000 -0.00079 0.00000 -0.00079 -3.07730 D8 -0.93334 -0.00000 -0.00077 0.00000 -0.00077 -0.93411 D9 1.10845 0.00001 -0.00071 0.00000 -0.00071 1.10774 D10 0.06995 -0.00000 -0.00062 0.00000 -0.00062 0.06933 D11 2.21312 -0.00001 -0.00060 0.00000 -0.00060 2.21252 D12 -2.02828 0.00001 -0.00053 0.00000 -0.00053 -2.02881 D13 1.44245 0.00000 0.00025 0.00000 0.00025 1.44270 D14 -1.68660 0.00001 0.00029 0.00000 0.00029 -1.68632 D15 -0.68419 -0.00000 0.00021 0.00000 0.00021 -0.68398 D16 2.46994 0.00000 0.00025 0.00000 0.00025 2.47019 D17 -2.74629 -0.00002 0.00014 0.00000 0.00014 -2.74615 D18 0.40784 -0.00001 0.00018 0.00000 0.00018 0.40802 D19 -3.10803 -0.00000 -0.00008 0.00000 -0.00008 -3.10811 D20 0.02132 -0.00001 -0.00012 0.00000 -0.00012 0.02119 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004509 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-8.520064D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041016 -0.004043 0.043501 2 6 0 -0.105023 0.167518 1.537568 3 6 0 1.173109 -0.032792 2.360931 4 6 0 0.906231 0.071405 3.845181 5 8 0 0.442342 -1.090242 4.348313 6 1 0 0.262699 -0.945507 5.297686 7 8 0 1.068572 1.068578 4.516693 8 1 0 1.610111 -1.006312 2.112804 9 1 0 1.896759 0.737600 2.074793 10 8 0 -1.163658 0.452347 2.068395 11 1 0 -0.897605 0.246844 -0.454322 12 1 0 0.848765 0.629655 -0.340240 13 1 0 0.311364 -1.041998 -0.186739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510959 0.000000 3 C 2.579330 1.533516 0.000000 4 C 3.899623 2.521299 1.511648 0.000000 5 O 4.457835 3.127595 2.366835 1.348243 0.000000 6 H 5.342468 3.938595 3.207246 1.886270 0.977001 7 O 4.713368 3.326322 2.423067 1.213110 2.254112 8 H 2.783633 2.156491 1.095573 2.158253 2.523535 9 H 2.849555 2.149590 1.095011 2.135237 3.259637 10 O 2.399943 1.218036 2.404457 2.754365 3.186980 11 H 1.091687 2.145252 3.505952 4.665869 5.162224 12 H 1.096033 2.156257 2.800064 4.222878 5.010564 13 H 1.097018 2.146985 2.872582 4.224916 4.537199 6 7 8 9 10 6 H 0.000000 7 O 2.305627 0.000000 8 H 3.458713 3.221353 0.000000 9 H 3.986232 2.599677 1.767722 0.000000 10 O 3.796948 3.369979 3.134238 3.073689 0.000000 11 H 5.987788 5.408520 3.801206 3.800754 2.545018 12 H 5.883096 4.881677 3.045235 2.634830 3.143693 13 H 5.485490 5.210583 2.641196 3.285571 3.081296 11 12 13 11 H 0.000000 12 H 1.791470 0.000000 13 H 1.787266 1.762608 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591085 -0.335906 0.166921 2 6 0 -1.186023 0.157268 -0.089165 3 6 0 -0.064536 -0.854987 0.174041 4 6 0 1.302700 -0.241489 -0.024361 5 8 0 1.705650 0.435974 1.069456 6 1 0 2.575814 0.829890 0.864090 7 8 0 1.965984 -0.323731 -1.036748 8 1 0 -0.169045 -1.248955 1.190971 9 1 0 -0.181920 -1.693973 -0.519770 10 8 0 -0.944227 1.283484 -0.485124 11 1 0 -3.314098 0.424303 -0.134931 12 1 0 -2.778219 -1.267605 -0.379163 13 1 0 -2.718117 -0.558786 1.233521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4161603 1.5920997 1.5672915 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8565700584 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591085 -0.335906 0.166921 2 C 2 1.9255 1.100 -1.186023 0.157268 -0.089165 3 C 3 1.9255 1.100 -0.064536 -0.854987 0.174041 4 C 4 1.9255 1.100 1.302700 -0.241489 -0.024361 5 O 5 1.7500 1.100 1.705650 0.435974 1.069456 6 H 6 1.4430 1.100 2.575814 0.829890 0.864090 7 O 7 1.7500 1.100 1.965984 -0.323731 -1.036748 8 H 8 1.4430 1.100 -0.169045 -1.248955 1.190971 9 H 9 1.4430 1.100 -0.181920 -1.693973 -0.519770 10 O 10 1.7500 1.100 -0.944227 1.283484 -0.485124 11 H 11 1.4430 1.100 -3.314098 0.424303 -0.134931 12 H 12 1.4430 1.100 -2.778219 -1.267605 -0.379163 13 H 13 1.4430 1.100 -2.718117 -0.558786 1.233521 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000340 -0.000036 0.000028 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1197 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1190 237. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728939480 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029287 -0.000039425 0.000013478 2 6 -0.000001180 0.000014194 -0.000020692 3 6 0.000033539 -0.000052559 -0.000013773 4 6 0.000003690 0.000046580 -0.000002880 5 8 -0.000018447 -0.000040267 -0.000004539 6 1 0.000006777 0.000000692 0.000010028 7 8 -0.000017232 0.000005696 0.000004131 8 1 0.000007531 0.000026914 0.000009307 9 1 -0.000005495 0.000024504 -0.000007076 10 8 -0.000014667 -0.000009091 0.000015086 11 1 0.000005277 -0.000003452 -0.000001434 12 1 0.000006186 0.000013771 -0.000000173 13 1 0.000023307 0.000012444 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052559 RMS 0.000019620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046818 RMS 0.000012213 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= 8.28D-09 DEPred=-8.52D-08 R=-9.72D-02 Trust test=-9.72D-02 RLast= 6.63D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00032 0.00104 0.00185 0.01769 0.02748 Eigenvalues --- 0.04345 0.04719 0.05517 0.06036 0.07034 Eigenvalues --- 0.09712 0.12549 0.15447 0.15637 0.16214 Eigenvalues --- 0.17761 0.18021 0.23868 0.24494 0.25653 Eigenvalues --- 0.27923 0.28847 0.30634 0.32359 0.34564 Eigenvalues --- 0.34743 0.34819 0.34886 0.35301 0.39675 Eigenvalues --- 0.45014 0.75282 0.87557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.99839389D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35495 0.64505 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082682 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85530 -0.00001 0.00002 0.00000 0.00002 2.85532 R2 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06299 R3 2.07120 0.00001 -0.00004 0.00000 -0.00004 2.07117 R4 2.07306 -0.00001 0.00003 0.00000 0.00003 2.07309 R5 2.89792 0.00001 -0.00003 0.00000 -0.00003 2.89789 R6 2.30175 0.00002 -0.00000 0.00000 -0.00000 2.30175 R7 2.85660 0.00001 -0.00002 0.00000 -0.00002 2.85658 R8 2.07033 -0.00002 0.00002 0.00000 0.00002 2.07036 R9 2.06927 0.00001 -0.00001 0.00000 -0.00001 2.06926 R10 2.54781 0.00004 -0.00004 0.00000 -0.00004 2.54778 R11 2.29244 0.00000 0.00001 0.00000 0.00001 2.29245 R12 1.84626 0.00001 -0.00001 0.00000 -0.00001 1.84626 A1 1.91954 0.00000 -0.00001 0.00000 -0.00001 1.91953 A2 1.93027 -0.00001 0.00017 0.00000 0.00017 1.93045 A3 1.91642 0.00001 -0.00017 0.00000 -0.00017 1.91625 A4 1.91890 -0.00000 0.00009 0.00000 0.00009 1.91899 A5 1.91094 0.00001 -0.00013 0.00000 -0.00013 1.91081 A6 1.86705 -0.00000 0.00004 0.00000 0.00004 1.86709 A7 2.02141 0.00000 -0.00000 0.00000 -0.00000 2.02141 A8 2.14300 0.00001 -0.00001 0.00000 -0.00001 2.14300 A9 2.11876 -0.00001 0.00001 0.00000 0.00001 2.11877 A10 1.95092 -0.00005 0.00006 0.00000 0.00006 1.95097 A11 1.90384 0.00002 -0.00004 0.00000 -0.00004 1.90380 A12 1.89505 0.00000 0.00002 0.00000 0.00002 1.89508 A13 1.93269 0.00001 -0.00002 0.00000 -0.00002 1.93268 A14 1.90155 0.00002 0.00000 0.00000 0.00000 1.90155 A15 1.87799 -0.00000 -0.00003 0.00000 -0.00003 1.87796 A16 1.94740 -0.00001 -0.00000 0.00000 -0.00000 1.94740 A17 2.18529 0.00001 -0.00001 0.00000 -0.00001 2.18529 A18 2.15042 0.00000 0.00001 0.00000 0.00001 2.15043 A19 1.87365 -0.00001 0.00003 0.00000 0.00003 1.87368 D1 -3.05252 0.00000 0.00145 0.00000 0.00145 -3.05106 D2 0.08396 0.00001 0.00157 0.00000 0.00157 0.08553 D3 -0.92972 -0.00000 0.00168 0.00000 0.00168 -0.92804 D4 2.20676 -0.00000 0.00179 0.00000 0.00179 2.20855 D5 1.12675 -0.00001 0.00172 0.00000 0.00172 1.12847 D6 -2.01996 -0.00001 0.00184 0.00000 0.00184 -2.01813 D7 -3.07730 -0.00000 0.00051 0.00000 0.00051 -3.07679 D8 -0.93411 -0.00000 0.00050 0.00000 0.00050 -0.93361 D9 1.10774 0.00001 0.00046 0.00000 0.00046 1.10820 D10 0.06933 -0.00000 0.00040 0.00000 0.00040 0.06973 D11 2.21252 -0.00001 0.00039 0.00000 0.00039 2.21291 D12 -2.02881 0.00000 0.00034 0.00000 0.00034 -2.02847 D13 1.44270 0.00000 -0.00016 0.00000 -0.00016 1.44254 D14 -1.68632 0.00001 -0.00019 0.00000 -0.00019 -1.68650 D15 -0.68398 -0.00000 -0.00013 0.00000 -0.00013 -0.68411 D16 2.47019 0.00000 -0.00016 0.00000 -0.00016 2.47003 D17 -2.74615 -0.00001 -0.00009 0.00000 -0.00009 -2.74624 D18 0.40802 -0.00001 -0.00012 0.00000 -0.00012 0.40790 D19 -3.10811 -0.00000 0.00005 0.00000 0.00005 -3.10806 D20 0.02119 -0.00001 0.00008 0.00000 0.00008 0.02127 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002908 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-5.171463D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041022 -0.004223 0.043530 2 6 0 -0.105040 0.167626 1.537571 3 6 0 1.173118 -0.032292 2.360957 4 6 0 0.906190 0.071448 3.845221 5 8 0 0.442634 -1.090446 4.348039 6 1 0 0.262881 -0.946020 5.297436 7 8 0 1.068262 1.068495 4.516989 8 1 0 1.610535 -1.005587 2.112622 9 1 0 1.896476 0.738437 2.075008 10 8 0 -1.163749 0.452270 2.068346 11 1 0 -0.897206 0.247818 -0.454456 12 1 0 0.849736 0.628181 -0.340259 13 1 0 0.309825 -1.042655 -0.186440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510968 0.000000 3 C 2.579322 1.533500 0.000000 4 C 3.899628 2.521326 1.511638 0.000000 5 O 4.457575 3.127527 2.366811 1.348224 0.000000 6 H 5.342260 3.938548 3.207233 1.886271 0.976998 7 O 4.713575 3.326430 2.423056 1.213113 2.254103 8 H 2.783387 2.156458 1.095586 2.158241 2.523546 9 H 2.849765 2.149589 1.095005 2.135227 3.259623 10 O 2.399946 1.218034 2.404448 2.754443 3.187074 11 H 1.091690 2.145257 3.505889 4.665893 5.162372 12 H 1.096014 2.156375 2.799530 4.222721 5.009945 13 H 1.097033 2.146883 2.873211 4.225064 4.536676 6 7 8 9 10 6 H 0.000000 7 O 2.305647 0.000000 8 H 3.458723 3.221314 0.000000 9 H 3.986235 2.599644 1.767710 0.000000 10 O 3.797040 3.370083 3.134319 3.073583 0.000000 11 H 5.987931 5.408497 3.801273 3.800468 2.545068 12 H 5.882696 4.882058 3.043786 2.634641 3.144271 13 H 5.484929 5.210991 2.641762 3.286928 3.080630 11 12 13 11 H 0.000000 12 H 1.791514 0.000000 13 H 1.787198 1.762628 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591048 -0.336009 0.166939 2 6 0 -1.186030 0.157255 -0.089263 3 6 0 -0.064509 -0.855104 0.173305 4 6 0 1.302732 -0.241428 -0.024444 5 8 0 1.705426 0.435367 1.069857 6 1 0 2.575590 0.829498 0.864919 7 8 0 1.966227 -0.323044 -1.036746 8 1 0 -0.169139 -1.249824 1.189944 9 1 0 -0.181756 -1.693604 -0.521107 10 8 0 -0.944312 1.283660 -0.484726 11 1 0 -3.314161 0.423743 -0.135832 12 1 0 -2.777918 -1.268387 -0.378036 13 1 0 -2.718214 -0.557584 1.233811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4161470 1.5920590 1.5673045 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8564046321 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591048 -0.336009 0.166939 2 C 2 1.9255 1.100 -1.186030 0.157255 -0.089263 3 C 3 1.9255 1.100 -0.064509 -0.855104 0.173305 4 C 4 1.9255 1.100 1.302732 -0.241428 -0.024444 5 O 5 1.7500 1.100 1.705426 0.435367 1.069857 6 H 6 1.4430 1.100 2.575590 0.829498 0.864919 7 O 7 1.7500 1.100 1.966227 -0.323044 -1.036746 8 H 8 1.4430 1.100 -0.169139 -1.249824 1.189944 9 H 9 1.4430 1.100 -0.181756 -1.693604 -0.521107 10 O 10 1.7500 1.100 -0.944312 1.283660 -0.484726 11 H 11 1.4430 1.100 -3.314161 0.423743 -0.135832 12 H 12 1.4430 1.100 -2.777918 -1.268387 -0.378036 13 H 13 1.4430 1.100 -2.718214 -0.557584 1.233811 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 0.000023 -0.000018 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1112 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1125 212. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728939489 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038997 -0.000050425 0.000017377 2 6 -0.000000678 0.000019327 -0.000025338 3 6 0.000041981 -0.000071747 -0.000018505 4 6 0.000008289 0.000061956 -0.000002359 5 8 -0.000026169 -0.000053053 -0.000002728 6 1 0.000008443 0.000002325 0.000012689 7 8 -0.000019477 0.000003590 0.000003496 8 1 0.000007105 0.000032897 0.000011828 9 1 -0.000005482 0.000030081 -0.000009637 10 8 -0.000017003 -0.000007128 0.000016158 11 1 0.000006536 -0.000001118 -0.000001188 12 1 0.000008911 0.000017001 -0.000000416 13 1 0.000026542 0.000016292 -0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071747 RMS 0.000025310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053848 RMS 0.000015114 Search for a local minimum. Step number 22 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.55D-09 DEPred=-5.17D-08 R= 1.65D-01 Trust test= 1.65D-01 RLast= 4.28D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 1 0 0 -1 1 1 1 1 1 0 -1 0 -1 1 -1 ITU= 1 0 Eigenvalues --- 0.00033 0.00105 0.00182 0.01746 0.02755 Eigenvalues --- 0.04341 0.04770 0.05484 0.06026 0.07029 Eigenvalues --- 0.09696 0.12470 0.15367 0.15558 0.16246 Eigenvalues --- 0.17269 0.17815 0.23660 0.24531 0.25491 Eigenvalues --- 0.27896 0.28850 0.30626 0.32171 0.34471 Eigenvalues --- 0.34730 0.34797 0.34886 0.35056 0.39136 Eigenvalues --- 0.44145 0.75549 0.87714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.02300455D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53746 0.00000 0.46254 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021044 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85532 -0.00002 0.00000 0.00000 0.00000 2.85532 R2 2.06299 -0.00000 0.00000 0.00000 0.00000 2.06300 R3 2.07117 0.00002 -0.00001 0.00000 -0.00001 2.07116 R4 2.07309 -0.00001 0.00001 0.00000 0.00001 2.07310 R5 2.89789 0.00001 -0.00001 0.00000 -0.00001 2.89789 R6 2.30175 0.00002 -0.00000 0.00000 -0.00000 2.30175 R7 2.85658 0.00002 -0.00000 0.00000 -0.00000 2.85658 R8 2.07036 -0.00002 0.00001 0.00000 0.00001 2.07036 R9 2.06926 0.00002 -0.00000 0.00000 -0.00000 2.06926 R10 2.54778 0.00005 -0.00001 0.00000 -0.00001 2.54777 R11 2.29245 0.00000 0.00000 0.00000 0.00000 2.29245 R12 1.84626 0.00001 -0.00000 0.00000 -0.00000 1.84626 A1 1.91953 0.00000 -0.00000 0.00000 -0.00000 1.91953 A2 1.93045 -0.00002 0.00004 0.00000 0.00004 1.93049 A3 1.91625 0.00001 -0.00004 0.00000 -0.00004 1.91621 A4 1.91899 -0.00000 0.00002 0.00000 0.00002 1.91901 A5 1.91081 0.00001 -0.00003 0.00000 -0.00003 1.91078 A6 1.86709 -0.00001 0.00001 0.00000 0.00001 1.86710 A7 2.02141 0.00000 -0.00000 0.00000 -0.00000 2.02141 A8 2.14300 0.00001 -0.00000 0.00000 -0.00000 2.14300 A9 2.11877 -0.00001 0.00000 0.00000 0.00000 2.11877 A10 1.95097 -0.00005 0.00001 0.00000 0.00001 1.95099 A11 1.90380 0.00003 -0.00001 0.00000 -0.00001 1.90379 A12 1.89508 0.00000 0.00001 0.00000 0.00001 1.89508 A13 1.93268 0.00001 -0.00000 0.00000 -0.00000 1.93267 A14 1.90155 0.00002 0.00000 0.00000 0.00000 1.90155 A15 1.87796 -0.00000 -0.00001 0.00000 -0.00001 1.87795 A16 1.94740 -0.00001 -0.00000 0.00000 -0.00000 1.94740 A17 2.18529 0.00001 -0.00000 0.00000 -0.00000 2.18528 A18 2.15043 -0.00000 0.00000 0.00000 0.00000 2.15043 A19 1.87368 -0.00001 0.00001 0.00000 0.00001 1.87369 D1 -3.05106 0.00001 0.00037 0.00000 0.00037 -3.05069 D2 0.08553 0.00001 0.00040 0.00000 0.00040 0.08593 D3 -0.92804 -0.00000 0.00043 0.00000 0.00043 -0.92762 D4 2.20855 -0.00000 0.00046 0.00000 0.00046 2.20900 D5 1.12847 -0.00001 0.00044 0.00000 0.00044 1.12891 D6 -2.01813 -0.00001 0.00047 0.00000 0.00047 -2.01766 D7 -3.07679 -0.00000 0.00013 0.00000 0.00013 -3.07666 D8 -0.93361 -0.00000 0.00013 0.00000 0.00013 -0.93348 D9 1.10820 0.00001 0.00012 0.00000 0.00012 1.10832 D10 0.06973 -0.00000 0.00010 0.00000 0.00010 0.06983 D11 2.21291 -0.00001 0.00010 0.00000 0.00010 2.21301 D12 -2.02847 0.00000 0.00009 0.00000 0.00009 -2.02838 D13 1.44254 0.00000 -0.00004 0.00000 -0.00004 1.44250 D14 -1.68650 0.00001 -0.00005 0.00000 -0.00005 -1.68655 D15 -0.68411 -0.00000 -0.00003 0.00000 -0.00003 -0.68415 D16 2.47003 0.00000 -0.00004 0.00000 -0.00004 2.46999 D17 -2.74624 -0.00002 -0.00002 0.00000 -0.00002 -2.74627 D18 0.40790 -0.00001 -0.00003 0.00000 -0.00003 0.40787 D19 -3.10806 -0.00000 0.00001 0.00000 0.00001 -3.10805 D20 0.02127 -0.00001 0.00002 0.00000 0.00002 0.02129 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.506662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,12) 1.096 -DE/DX = 0.0 ! ! R4 R(1,13) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5335 -DE/DX = 0.0 ! ! R6 R(2,10) 1.218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5116 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0956 -DE/DX = 0.0 ! ! R9 R(3,9) 1.095 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3482 -DE/DX = 0.0001 ! ! R11 R(4,7) 1.2131 -DE/DX = 0.0 ! ! R12 R(5,6) 0.977 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.9812 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.6065 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7932 -DE/DX = 0.0 ! ! A4 A(11,1,12) 109.9498 -DE/DX = 0.0 ! ! A5 A(11,1,13) 109.4813 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.9764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8183 -DE/DX = 0.0 ! ! A8 A(1,2,10) 122.7847 -DE/DX = 0.0 ! ! A9 A(3,2,10) 121.3964 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.7824 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 109.0797 -DE/DX = 0.0 ! ! A12 A(2,3,9) 108.58 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.7342 -DE/DX = 0.0 ! ! A14 A(4,3,9) 108.9508 -DE/DX = 0.0 ! ! A15 A(8,3,9) 107.5991 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5779 -DE/DX = 0.0 ! ! A17 A(3,4,7) 125.2076 -DE/DX = 0.0 ! ! A18 A(5,4,7) 123.2104 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.3541 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -174.8131 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) 4.9004 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -53.1729 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 126.5405 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 64.6565 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -115.6301 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.2871 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -53.492 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 63.4952 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 3.9951 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 126.7903 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -116.2226 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 82.6514 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -96.6294 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -39.1968 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 141.5225 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) -157.3482 -DE/DX = 0.0 ! ! D18 D(9,3,4,7) 23.3711 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -178.0787 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 1.2189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041022 -0.004223 0.043530 2 6 0 -0.105040 0.167626 1.537571 3 6 0 1.173118 -0.032292 2.360957 4 6 0 0.906190 0.071448 3.845221 5 8 0 0.442634 -1.090446 4.348039 6 1 0 0.262881 -0.946020 5.297436 7 8 0 1.068262 1.068495 4.516989 8 1 0 1.610535 -1.005587 2.112622 9 1 0 1.896476 0.738437 2.075008 10 8 0 -1.163749 0.452270 2.068346 11 1 0 -0.897206 0.247818 -0.454456 12 1 0 0.849736 0.628181 -0.340259 13 1 0 0.309825 -1.042655 -0.186440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510968 0.000000 3 C 2.579322 1.533500 0.000000 4 C 3.899628 2.521326 1.511638 0.000000 5 O 4.457575 3.127527 2.366811 1.348224 0.000000 6 H 5.342260 3.938548 3.207233 1.886271 0.976998 7 O 4.713575 3.326430 2.423056 1.213113 2.254103 8 H 2.783387 2.156458 1.095586 2.158241 2.523546 9 H 2.849765 2.149589 1.095005 2.135227 3.259623 10 O 2.399946 1.218034 2.404448 2.754443 3.187074 11 H 1.091690 2.145257 3.505889 4.665893 5.162372 12 H 1.096014 2.156375 2.799530 4.222721 5.009945 13 H 1.097033 2.146883 2.873211 4.225064 4.536676 6 7 8 9 10 6 H 0.000000 7 O 2.305647 0.000000 8 H 3.458723 3.221314 0.000000 9 H 3.986235 2.599644 1.767710 0.000000 10 O 3.797040 3.370083 3.134319 3.073583 0.000000 11 H 5.987931 5.408497 3.801273 3.800468 2.545068 12 H 5.882696 4.882058 3.043786 2.634641 3.144271 13 H 5.484929 5.210991 2.641762 3.286928 3.080630 11 12 13 11 H 0.000000 12 H 1.791514 0.000000 13 H 1.787198 1.762628 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591048 -0.336009 0.166939 2 6 0 -1.186030 0.157255 -0.089263 3 6 0 -0.064509 -0.855104 0.173305 4 6 0 1.302732 -0.241428 -0.024444 5 8 0 1.705426 0.435367 1.069857 6 1 0 2.575590 0.829498 0.864919 7 8 0 1.966227 -0.323044 -1.036746 8 1 0 -0.169139 -1.249824 1.189944 9 1 0 -0.181756 -1.693604 -0.521107 10 8 0 -0.944312 1.283660 -0.484726 11 1 0 -3.314161 0.423743 -0.135832 12 1 0 -2.777918 -1.268387 -0.378036 13 1 0 -2.718214 -0.557584 1.233811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4161470 1.5920590 1.5673045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20184 -19.15494 -19.14718 -10.33173 -10.29730 Alpha occ. eigenvalues -- -10.21139 -10.19254 -1.11139 -1.05443 -1.02142 Alpha occ. eigenvalues -- -0.79272 -0.73705 -0.62761 -0.54858 -0.50182 Alpha occ. eigenvalues -- -0.48804 -0.48285 -0.46180 -0.43547 -0.42953 Alpha occ. eigenvalues -- -0.40776 -0.39704 -0.38794 -0.36269 -0.32510 Alpha occ. eigenvalues -- -0.28525 -0.26378 Alpha virt. eigenvalues -- -0.02558 -0.00110 0.08168 0.10481 0.13954 Alpha virt. eigenvalues -- 0.15432 0.16813 0.17436 0.21391 0.22211 Alpha virt. eigenvalues -- 0.26456 0.31244 0.32542 0.34686 0.52073 Alpha virt. eigenvalues -- 0.53291 0.54393 0.55175 0.56709 0.60989 Alpha virt. eigenvalues -- 0.63332 0.64748 0.66828 0.68062 0.74234 Alpha virt. eigenvalues -- 0.77022 0.79724 0.81271 0.82255 0.85197 Alpha virt. eigenvalues -- 0.86298 0.88592 0.89575 0.91737 0.93477 Alpha virt. eigenvalues -- 0.94325 0.95420 0.99466 1.02154 1.05820 Alpha virt. eigenvalues -- 1.07250 1.10968 1.17772 1.32657 1.38900 Alpha virt. eigenvalues -- 1.39227 1.40368 1.46612 1.50782 1.56051 Alpha virt. eigenvalues -- 1.60106 1.66463 1.69723 1.74044 1.77437 Alpha virt. eigenvalues -- 1.78180 1.82391 1.85051 1.86666 1.88369 Alpha virt. eigenvalues -- 1.90528 1.92848 1.93718 2.03753 2.07358 Alpha virt. eigenvalues -- 2.08667 2.16022 2.19580 2.27916 2.32778 Alpha virt. eigenvalues -- 2.38639 2.39950 2.48111 2.51729 2.56664 Alpha virt. eigenvalues -- 2.64741 2.68396 2.74310 2.82396 2.94055 Alpha virt. eigenvalues -- 2.94632 3.00001 3.07596 3.81528 3.97037 Alpha virt. eigenvalues -- 4.04082 4.13183 4.26161 4.39323 4.54664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309827 0.359215 -0.130958 0.004105 -0.000085 0.000012 2 C 0.359215 4.427839 0.257318 -0.011430 0.001673 -0.000144 3 C -0.130958 0.257318 5.577915 0.295251 -0.096238 0.009828 4 C 0.004105 -0.011430 0.295251 4.299178 0.282814 -0.005483 5 O -0.000085 0.001673 -0.096238 0.282814 8.230935 0.221785 6 H 0.000012 -0.000144 0.009828 -0.005483 0.221785 0.332404 7 O -0.000078 -0.001626 -0.069587 0.578879 -0.084984 0.008785 8 H 0.000130 -0.017138 0.334459 -0.020135 0.004368 -0.000368 9 H 0.000171 -0.014700 0.345736 -0.025476 0.002695 -0.000256 10 O -0.075049 0.601719 -0.102683 0.019828 -0.001295 0.000033 11 H 0.351956 -0.021304 0.006152 -0.000117 0.000001 -0.000000 12 H 0.355961 -0.022740 0.003819 0.000013 -0.000002 0.000000 13 H 0.355995 -0.022038 0.003021 -0.000147 0.000014 -0.000000 7 8 9 10 11 12 1 C -0.000078 0.000130 0.000171 -0.075049 0.351956 0.355961 2 C -0.001626 -0.017138 -0.014700 0.601719 -0.021304 -0.022740 3 C -0.069587 0.334459 0.345736 -0.102683 0.006152 0.003819 4 C 0.578879 -0.020135 -0.025476 0.019828 -0.000117 0.000013 5 O -0.084984 0.004368 0.002695 -0.001295 0.000001 -0.000002 6 H 0.008785 -0.000368 -0.000256 0.000033 -0.000000 0.000000 7 O 8.054466 0.001938 0.002603 -0.001360 0.000001 0.000005 8 H 0.001938 0.502211 -0.020620 0.001581 -0.000017 -0.000216 9 H 0.002603 -0.020620 0.492595 0.000961 -0.000092 0.000586 10 O -0.001360 0.001581 0.000961 8.014591 0.004424 0.001606 11 H 0.000001 -0.000017 -0.000092 0.004424 0.518393 -0.021500 12 H 0.000005 -0.000216 0.000586 0.001606 -0.021500 0.513142 13 H -0.000001 0.000621 0.000001 0.000998 -0.020364 -0.023970 13 1 C 0.355995 2 C -0.022038 3 C 0.003021 4 C -0.000147 5 O 0.000014 6 H -0.000000 7 O -0.000001 8 H 0.000621 9 H 0.000001 10 O 0.000998 11 H -0.020364 12 H -0.023970 13 H 0.508783 Mulliken charges: 1 1 C -0.531202 2 C 0.463357 3 C -0.434034 4 C 0.582719 5 O -0.561682 6 H 0.433403 7 O -0.489042 8 H 0.213186 9 H 0.215796 10 O -0.465354 11 H 0.182467 12 H 0.193297 13 H 0.197087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041650 2 C 0.463357 3 C -0.005051 4 C 0.582719 5 O -0.128279 7 O -0.489042 10 O -0.465354 Electronic spatial extent (au): = 821.5944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7739 Y= -2.6970 Z= 2.7928 Tot= 4.2685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2611 YY= -40.7465 ZZ= -42.9561 XY= 6.3851 XZ= 3.7749 YZ= 0.6816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0601 YY= -1.4253 ZZ= -3.6348 XY= 6.3851 XZ= 3.7749 YZ= 0.6816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5717 YYY= -2.1635 ZZZ= 2.2146 XYY= 8.1033 XXY= 8.4033 XXZ= 15.3054 XZZ= -4.1061 YZZ= 0.3120 YYZ= 2.2755 XYZ= -0.9858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.4143 YYYY= -156.0718 ZZZZ= -135.9692 XXXY= 30.6158 XXXZ= 39.7344 YYYX= 9.2512 YYYZ= 6.3095 ZZZX= 3.2077 ZZZY= -1.9180 XXYY= -134.9614 XXZZ= -145.6609 YYZZ= -46.5501 XXYZ= 5.4700 YYXZ= 3.6365 ZZXY= 5.1575 N-N= 2.968564046321D+02 E-N=-1.487472143124D+03 KE= 3.783221144031D+02 B after Tr= -0.010898 -0.187380 0.055452 Rot= 0.996266 0.014587 -0.011163 0.084360 Ang= 9.91 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 O,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 O,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.51096845 B2=1.53349983 B3=1.5116383 B4=1.34822448 B5=0.97699779 B6=1.21311311 B7=1.09558555 B8=1.09500526 B9=1.21803447 B10=1.0916896 B11=1.09601401 B12=1.09703341 A1=115.81828601 A2=111.78241445 A3=111.57788654 A4=107.35407383 A5=125.20760898 A6=109.07973196 A7=108.57999264 A8=122.7847023 A9=109.98124627 A10=110.60647537 A11=109.79316651 D1=-176.28713316 D2=82.65136076 D3=-178.07870406 D4=-96.62936541 D5=-53.49198819 D6=63.49515999 D7=179.71342868 D8=-174.81306532 D9=-53.17293114 D10=64.6565114 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H6O3\BESSELMAN\18-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\C4H6O3 acetoacetic acid in water C1 isomer 2\\0,1\C,0.0410219153, -0.0042231025,0.0435296205\C,-0.1050404669,0.1676261102,1.5375708777\C ,1.1731182082,-0.0322915078,2.360957229\C,0.9061899218,0.0714483424,3. 8452205724\O,0.4426340658,-1.0904460863,4.3480391882\H,0.2628812881,-0 .9460203965,5.2974362845\O,1.0682618789,1.0684953408,4.5169894188\H,1. 6105348136,-1.0055868946,2.1126217702\H,1.8964763412,0.7384371261,2.07 50081051\O,-1.1637490217,0.4522699101,2.0683458625\H,-0.8972062416,0.2 478179626,-0.4544557369\H,0.8497356728,0.6281813176,-0.3402586356\H,0. 3098254195,-1.042655033,-0.1864401828\\Version=ES64L-G16RevC.01\State= 1-A\HF=-381.7289395\RMSD=5.970e-09\RMSF=2.531e-05\Dipole=0.9389674,-0. 9782861,-0.9907564\Quadrupole=-3.0225534,-2.4162141,5.4387674,-0.10329 78,-2.7497253,-3.4798539\PG=C01 [X(C4H6O3)]\\@ The archive entry for this job was punched. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 58 minutes 43.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 2.7 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:57:25 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" -------------------------------------------- C4H6O3 acetoacetic acid in water C1 isomer 2 -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0410219153,-0.0042231025,0.0435296205 C,0,-0.1050404669,0.1676261102,1.5375708777 C,0,1.1731182082,-0.0322915078,2.360957229 C,0,0.9061899218,0.0714483424,3.8452205724 O,0,0.4426340658,-1.0904460863,4.3480391882 H,0,0.2628812881,-0.9460203965,5.2974362845 O,0,1.0682618789,1.0684953408,4.5169894188 H,0,1.6105348136,-1.0055868946,2.1126217702 H,0,1.8964763412,0.7384371261,2.0750081051 O,0,-1.1637490217,0.4522699101,2.0683458625 H,0,-0.8972062416,0.2478179626,-0.4544557369 H,0,0.8497356728,0.6281813176,-0.3402586356 H,0,0.3098254195,-1.042655033,-0.1864401828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5335 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.218 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5116 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0956 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.095 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3482 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.2131 calculate D2E/DX2 analytically ! ! R12 R(5,6) 0.977 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.9812 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.6065 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.7932 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 109.9498 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 109.4813 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 106.9764 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8183 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 122.7847 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 121.3964 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.7824 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 109.0797 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 108.58 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 110.7342 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 108.9508 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 107.5991 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.5779 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 125.2076 calculate D2E/DX2 analytically ! ! A18 A(5,4,7) 123.2104 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.3541 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -174.8131 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,10) 4.9004 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -53.1729 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,10) 126.5405 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 64.6565 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,10) -115.6301 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -176.2871 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -53.492 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 63.4952 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) 3.9951 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,8) 126.7903 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) -116.2226 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 82.6514 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) -96.6294 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -39.1968 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 141.5225 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) -157.3482 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,7) 23.3711 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -178.0787 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,6) 1.2189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041022 -0.004223 0.043530 2 6 0 -0.105040 0.167626 1.537571 3 6 0 1.173118 -0.032292 2.360957 4 6 0 0.906190 0.071448 3.845221 5 8 0 0.442634 -1.090446 4.348039 6 1 0 0.262881 -0.946020 5.297436 7 8 0 1.068262 1.068495 4.516989 8 1 0 1.610535 -1.005587 2.112622 9 1 0 1.896476 0.738437 2.075008 10 8 0 -1.163749 0.452270 2.068346 11 1 0 -0.897206 0.247818 -0.454456 12 1 0 0.849736 0.628181 -0.340259 13 1 0 0.309825 -1.042655 -0.186440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510968 0.000000 3 C 2.579322 1.533500 0.000000 4 C 3.899628 2.521326 1.511638 0.000000 5 O 4.457575 3.127527 2.366811 1.348224 0.000000 6 H 5.342260 3.938548 3.207233 1.886271 0.976998 7 O 4.713575 3.326430 2.423056 1.213113 2.254103 8 H 2.783387 2.156458 1.095586 2.158241 2.523546 9 H 2.849765 2.149589 1.095005 2.135227 3.259623 10 O 2.399946 1.218034 2.404448 2.754443 3.187074 11 H 1.091690 2.145257 3.505889 4.665893 5.162372 12 H 1.096014 2.156375 2.799530 4.222721 5.009945 13 H 1.097033 2.146883 2.873211 4.225064 4.536676 6 7 8 9 10 6 H 0.000000 7 O 2.305647 0.000000 8 H 3.458723 3.221314 0.000000 9 H 3.986235 2.599644 1.767710 0.000000 10 O 3.797040 3.370083 3.134319 3.073583 0.000000 11 H 5.987931 5.408497 3.801273 3.800468 2.545068 12 H 5.882696 4.882058 3.043786 2.634641 3.144271 13 H 5.484929 5.210991 2.641762 3.286928 3.080630 11 12 13 11 H 0.000000 12 H 1.791514 0.000000 13 H 1.787198 1.762628 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591048 -0.336009 0.166939 2 6 0 -1.186030 0.157255 -0.089263 3 6 0 -0.064509 -0.855104 0.173305 4 6 0 1.302732 -0.241428 -0.024444 5 8 0 1.705426 0.435367 1.069857 6 1 0 2.575590 0.829498 0.864919 7 8 0 1.966227 -0.323044 -1.036746 8 1 0 -0.169139 -1.249824 1.189944 9 1 0 -0.181756 -1.693604 -0.521107 10 8 0 -0.944312 1.283660 -0.484726 11 1 0 -3.314161 0.423743 -0.135832 12 1 0 -2.777918 -1.268387 -0.378036 13 1 0 -2.718214 -0.557584 1.233811 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4161470 1.5920590 1.5673045 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 296.8564046321 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.591048 -0.336009 0.166939 2 C 2 1.9255 1.100 -1.186030 0.157255 -0.089263 3 C 3 1.9255 1.100 -0.064509 -0.855104 0.173305 4 C 4 1.9255 1.100 1.302732 -0.241428 -0.024444 5 O 5 1.7500 1.100 1.705426 0.435367 1.069857 6 H 6 1.4430 1.100 2.575590 0.829498 0.864919 7 O 7 1.7500 1.100 1.966227 -0.323044 -1.036746 8 H 8 1.4430 1.100 -0.169139 -1.249824 1.189944 9 H 9 1.4430 1.100 -0.181756 -1.693604 -0.521107 10 O 10 1.7500 1.100 -0.944312 1.283660 -0.484726 11 H 11 1.4430 1.100 -3.314161 0.423743 -0.135832 12 H 12 1.4430 1.100 -2.777918 -1.268387 -0.378036 13 H 13 1.4430 1.100 -2.718214 -0.557584 1.233811 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.54D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556885/Gau-29001.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1200 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1191 237. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -381.728939489 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=35119969. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.79D-15 2.38D-09 XBig12= 3.43D+01 3.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.79D-15 2.38D-09 XBig12= 8.10D+00 9.20D-01. 39 vectors produced by pass 2 Test12= 5.79D-15 2.38D-09 XBig12= 4.85D-02 3.07D-02. 39 vectors produced by pass 3 Test12= 5.79D-15 2.38D-09 XBig12= 9.59D-05 2.15D-03. 39 vectors produced by pass 4 Test12= 5.79D-15 2.38D-09 XBig12= 1.19D-07 5.10D-05. 24 vectors produced by pass 5 Test12= 5.79D-15 2.38D-09 XBig12= 8.95D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 5.79D-15 2.38D-09 XBig12= 6.28D-14 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 222 with 42 vectors. Isotropic polarizability for W= 0.000000 58.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20184 -19.15494 -19.14718 -10.33173 -10.29730 Alpha occ. eigenvalues -- -10.21139 -10.19254 -1.11139 -1.05443 -1.02142 Alpha occ. eigenvalues -- -0.79272 -0.73705 -0.62761 -0.54858 -0.50182 Alpha occ. eigenvalues -- -0.48804 -0.48285 -0.46180 -0.43547 -0.42953 Alpha occ. eigenvalues -- -0.40776 -0.39704 -0.38794 -0.36269 -0.32510 Alpha occ. eigenvalues -- -0.28525 -0.26378 Alpha virt. eigenvalues -- -0.02558 -0.00110 0.08168 0.10481 0.13954 Alpha virt. eigenvalues -- 0.15432 0.16813 0.17436 0.21391 0.22211 Alpha virt. eigenvalues -- 0.26456 0.31244 0.32542 0.34686 0.52073 Alpha virt. eigenvalues -- 0.53291 0.54393 0.55175 0.56709 0.60989 Alpha virt. eigenvalues -- 0.63332 0.64748 0.66828 0.68062 0.74234 Alpha virt. eigenvalues -- 0.77022 0.79724 0.81271 0.82255 0.85197 Alpha virt. eigenvalues -- 0.86298 0.88592 0.89575 0.91737 0.93477 Alpha virt. eigenvalues -- 0.94325 0.95420 0.99466 1.02154 1.05820 Alpha virt. eigenvalues -- 1.07250 1.10968 1.17772 1.32657 1.38900 Alpha virt. eigenvalues -- 1.39227 1.40368 1.46612 1.50782 1.56051 Alpha virt. eigenvalues -- 1.60106 1.66463 1.69723 1.74044 1.77437 Alpha virt. eigenvalues -- 1.78180 1.82391 1.85051 1.86666 1.88369 Alpha virt. eigenvalues -- 1.90528 1.92848 1.93718 2.03753 2.07358 Alpha virt. eigenvalues -- 2.08667 2.16022 2.19580 2.27916 2.32778 Alpha virt. eigenvalues -- 2.38639 2.39950 2.48111 2.51729 2.56664 Alpha virt. eigenvalues -- 2.64741 2.68396 2.74310 2.82396 2.94055 Alpha virt. eigenvalues -- 2.94632 3.00001 3.07596 3.81528 3.97037 Alpha virt. eigenvalues -- 4.04082 4.13183 4.26161 4.39323 4.54664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309826 0.359215 -0.130958 0.004105 -0.000085 0.000012 2 C 0.359215 4.427839 0.257318 -0.011430 0.001673 -0.000144 3 C -0.130958 0.257318 5.577915 0.295251 -0.096238 0.009828 4 C 0.004105 -0.011430 0.295251 4.299179 0.282814 -0.005483 5 O -0.000085 0.001673 -0.096238 0.282814 8.230935 0.221785 6 H 0.000012 -0.000144 0.009828 -0.005483 0.221785 0.332404 7 O -0.000078 -0.001626 -0.069587 0.578879 -0.084984 0.008785 8 H 0.000130 -0.017138 0.334459 -0.020135 0.004368 -0.000368 9 H 0.000171 -0.014700 0.345736 -0.025476 0.002695 -0.000256 10 O -0.075049 0.601718 -0.102683 0.019828 -0.001295 0.000033 11 H 0.351956 -0.021304 0.006152 -0.000117 0.000001 -0.000000 12 H 0.355961 -0.022740 0.003819 0.000013 -0.000002 0.000000 13 H 0.355995 -0.022038 0.003021 -0.000147 0.000014 -0.000000 7 8 9 10 11 12 1 C -0.000078 0.000130 0.000171 -0.075049 0.351956 0.355961 2 C -0.001626 -0.017138 -0.014700 0.601718 -0.021304 -0.022740 3 C -0.069587 0.334459 0.345736 -0.102683 0.006152 0.003819 4 C 0.578879 -0.020135 -0.025476 0.019828 -0.000117 0.000013 5 O -0.084984 0.004368 0.002695 -0.001295 0.000001 -0.000002 6 H 0.008785 -0.000368 -0.000256 0.000033 -0.000000 0.000000 7 O 8.054465 0.001938 0.002603 -0.001360 0.000001 0.000005 8 H 0.001938 0.502211 -0.020620 0.001581 -0.000017 -0.000216 9 H 0.002603 -0.020620 0.492595 0.000961 -0.000092 0.000586 10 O -0.001360 0.001581 0.000961 8.014591 0.004424 0.001606 11 H 0.000001 -0.000017 -0.000092 0.004424 0.518393 -0.021500 12 H 0.000005 -0.000216 0.000586 0.001606 -0.021500 0.513142 13 H -0.000001 0.000621 0.000001 0.000998 -0.020364 -0.023970 13 1 C 0.355995 2 C -0.022038 3 C 0.003021 4 C -0.000147 5 O 0.000014 6 H -0.000000 7 O -0.000001 8 H 0.000621 9 H 0.000001 10 O 0.000998 11 H -0.020364 12 H -0.023970 13 H 0.508783 Mulliken charges: 1 1 C -0.531202 2 C 0.463357 3 C -0.434034 4 C 0.582719 5 O -0.561682 6 H 0.433403 7 O -0.489041 8 H 0.213186 9 H 0.215796 10 O -0.465354 11 H 0.182467 12 H 0.193297 13 H 0.197087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041650 2 C 0.463357 3 C -0.005051 4 C 0.582719 5 O -0.128279 7 O -0.489041 10 O -0.465354 APT charges: 1 1 C -0.151025 2 C 1.021247 3 C -0.251867 4 C 1.350033 5 O -0.818354 6 H 0.343164 7 O -0.865732 8 H 0.047716 9 H 0.045797 10 O -0.800565 11 H 0.002694 12 H 0.037435 13 H 0.039457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071439 2 C 1.021247 3 C -0.158353 4 C 1.350033 5 O -0.475189 7 O -0.865732 10 O -0.800565 Electronic spatial extent (au): = 821.5944 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7739 Y= -2.6970 Z= 2.7928 Tot= 4.2685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2611 YY= -40.7466 ZZ= -42.9561 XY= 6.3851 XZ= 3.7749 YZ= 0.6816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0601 YY= -1.4253 ZZ= -3.6348 XY= 6.3851 XZ= 3.7749 YZ= 0.6816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5717 YYY= -2.1635 ZZZ= 2.2146 XYY= 8.1033 XXY= 8.4033 XXZ= 15.3054 XZZ= -4.1061 YZZ= 0.3120 YYZ= 2.2755 XYZ= -0.9858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.4143 YYYY= -156.0718 ZZZZ= -135.9692 XXXY= 30.6158 XXXZ= 39.7344 YYYX= 9.2512 YYYZ= 6.3095 ZZZX= 3.2077 ZZZY= -1.9180 XXYY= -134.9614 XXZZ= -145.6609 YYZZ= -46.5501 XXYZ= 5.4700 YYXZ= 3.6365 ZZXY= 5.1575 N-N= 2.968564046321D+02 E-N=-1.487472140157D+03 KE= 3.783221126026D+02 Exact polarizability: 65.127 4.880 56.487 -3.433 -0.442 53.381 Approx polarizability: 66.537 5.588 71.222 -7.162 -1.244 69.860 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7715 0.0007 0.0009 0.0011 7.9022 11.7257 Low frequencies --- 38.9817 53.9566 107.1660 Diagonal vibrational polarizability: 29.7199391 17.5017353 67.7194599 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 37.7981 53.8942 107.1522 Red. masses -- 2.7363 7.1293 1.1794 Frc consts -- 0.0023 0.0122 0.0080 IR Inten -- 1.4467 4.3369 0.0729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.22 -0.00 0.02 -0.01 0.00 0.02 0.06 2 6 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.00 -0.00 -0.00 3 6 0.00 -0.04 -0.17 0.00 0.04 0.19 0.00 -0.01 -0.00 4 6 0.00 -0.00 -0.02 -0.02 0.04 0.08 -0.00 0.00 0.01 5 8 -0.11 -0.05 0.06 0.23 -0.25 0.16 -0.01 -0.01 0.02 6 1 -0.10 -0.02 0.16 0.20 -0.22 0.07 -0.02 0.00 0.03 7 8 0.10 0.07 0.04 -0.24 0.29 -0.09 0.01 0.02 0.01 8 1 -0.02 -0.24 -0.24 -0.02 0.24 0.27 0.00 -0.01 -0.00 9 1 0.02 0.09 -0.33 0.02 -0.10 0.35 0.00 -0.00 -0.01 10 8 -0.01 -0.04 -0.13 0.01 -0.10 -0.27 0.00 -0.03 -0.08 11 1 -0.00 -0.02 0.04 -0.00 -0.07 -0.24 0.02 0.24 0.55 12 1 -0.03 -0.11 0.54 0.04 -0.12 0.22 -0.18 0.33 -0.41 13 1 0.12 0.43 0.30 -0.06 0.29 0.04 0.17 -0.54 -0.04 4 5 6 A A A Frequencies -- 155.0736 329.5382 403.5011 Red. masses -- 6.4559 3.3759 2.1884 Frc consts -- 0.0915 0.2160 0.2099 IR Inten -- 4.2585 1.4423 5.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 -0.05 0.24 -0.15 0.04 -0.01 0.02 0.00 2 6 0.12 -0.12 0.04 0.10 0.13 -0.05 -0.00 -0.01 -0.02 3 6 0.01 -0.22 0.07 -0.03 0.04 0.02 0.02 0.03 0.11 4 6 -0.10 -0.01 -0.01 -0.07 -0.06 0.02 0.03 -0.04 -0.12 5 8 -0.21 0.12 -0.05 -0.14 -0.03 0.02 -0.13 -0.09 -0.02 6 1 -0.34 0.37 -0.12 -0.17 0.06 0.07 -0.15 0.03 0.14 7 8 -0.17 0.16 -0.07 -0.13 -0.04 -0.02 0.15 0.05 -0.05 8 1 0.04 -0.20 0.08 -0.13 0.15 0.05 0.16 0.55 0.33 9 1 0.03 -0.22 0.06 -0.12 0.01 0.07 -0.12 -0.32 0.56 10 8 0.35 -0.16 0.09 0.07 0.14 -0.04 -0.04 0.01 0.02 11 1 0.19 0.27 -0.14 -0.05 -0.39 0.14 0.02 0.06 0.01 12 1 -0.11 0.15 -0.01 0.49 -0.21 0.06 -0.07 0.02 0.03 13 1 -0.10 0.23 -0.04 0.44 -0.22 0.05 -0.00 0.06 0.01 7 8 9 A A A Frequencies -- 474.5415 517.3572 570.5188 Red. masses -- 2.5505 3.3361 2.8178 Frc consts -- 0.3384 0.5261 0.5404 IR Inten -- 3.5837 16.2469 95.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.10 -0.11 0.04 0.07 0.05 -0.02 2 6 0.02 0.10 0.30 -0.09 -0.01 -0.00 0.07 -0.09 0.01 3 6 0.01 0.04 0.06 -0.11 0.14 -0.03 0.13 0.09 -0.02 4 6 0.01 -0.01 -0.05 -0.11 0.18 -0.09 0.01 0.16 -0.05 5 8 -0.06 -0.04 -0.02 0.00 -0.01 -0.02 -0.09 0.01 0.11 6 1 -0.06 -0.00 0.08 0.34 -0.62 0.21 0.20 -0.37 0.63 7 8 0.04 0.01 -0.04 0.06 -0.02 0.03 -0.11 -0.13 -0.10 8 1 0.21 -0.32 -0.06 0.05 0.20 0.01 0.22 0.05 -0.03 9 1 -0.20 0.29 -0.21 -0.05 0.05 0.07 0.26 0.08 -0.04 10 8 0.00 -0.04 -0.11 0.24 -0.07 0.01 -0.07 -0.05 0.03 11 1 0.02 -0.10 -0.31 -0.29 -0.26 0.11 0.26 0.22 -0.06 12 1 0.37 0.02 -0.22 0.04 -0.15 0.07 -0.11 0.09 -0.02 13 1 -0.46 -0.15 -0.11 0.02 -0.15 0.05 -0.02 0.12 -0.02 10 11 12 A A A Frequencies -- 640.7200 714.0569 853.0147 Red. masses -- 1.6972 3.4609 2.1065 Frc consts -- 0.4105 1.0397 0.9031 IR Inten -- 135.3978 36.5116 10.4575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.02 -0.19 -0.05 0.03 0.04 -0.04 -0.06 2 6 -0.04 0.01 -0.01 -0.05 0.09 -0.05 0.01 -0.06 -0.02 3 6 0.04 0.08 -0.03 0.08 -0.08 0.04 -0.09 0.20 0.11 4 6 0.06 0.05 -0.02 0.22 -0.19 0.07 0.08 -0.09 0.03 5 8 0.02 -0.05 0.10 -0.06 0.12 0.05 -0.03 -0.01 -0.04 6 1 -0.42 0.84 -0.05 0.30 -0.40 0.56 -0.03 0.03 0.07 7 8 -0.02 -0.07 -0.06 -0.03 0.03 -0.13 0.02 0.03 -0.03 8 1 0.06 0.06 -0.04 -0.06 -0.14 0.00 -0.22 -0.27 -0.09 9 1 0.08 0.07 -0.03 0.05 -0.02 -0.03 -0.27 0.50 -0.24 10 8 0.07 -0.01 0.00 0.06 0.08 -0.02 0.01 -0.06 0.03 11 1 -0.15 -0.07 0.04 -0.36 -0.18 0.10 0.19 0.17 0.13 12 1 -0.08 -0.05 0.03 -0.10 -0.09 0.05 -0.40 -0.06 0.13 13 1 -0.05 -0.04 0.02 -0.07 -0.08 0.04 0.31 0.19 0.02 13 14 15 A A A Frequencies -- 865.7594 897.0195 1002.2111 Red. masses -- 2.1030 3.6247 2.2130 Frc consts -- 0.9287 1.7184 1.3097 IR Inten -- 9.3902 0.7120 10.2040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 -0.12 -0.10 0.06 0.04 0.17 -0.04 2 6 -0.03 0.04 -0.04 0.10 0.01 -0.02 -0.15 -0.03 0.00 3 6 0.10 -0.10 0.18 0.25 0.17 -0.06 0.06 0.11 -0.04 4 6 -0.07 0.11 -0.04 -0.05 -0.09 0.10 0.05 -0.08 0.06 5 8 -0.02 -0.06 -0.04 -0.08 -0.09 -0.15 -0.03 -0.02 -0.05 6 1 -0.05 -0.00 -0.04 -0.07 -0.21 -0.38 -0.03 -0.02 -0.05 7 8 0.02 -0.02 0.02 -0.08 0.03 0.13 -0.03 0.02 0.02 8 1 0.33 -0.53 0.03 0.23 0.22 -0.04 0.18 0.09 -0.03 9 1 0.23 0.19 -0.20 0.37 0.14 -0.03 0.33 0.03 0.01 10 8 -0.01 0.06 -0.01 0.03 0.04 -0.01 -0.01 -0.11 0.04 11 1 -0.26 -0.08 0.22 0.13 0.11 -0.06 -0.40 -0.24 0.04 12 1 -0.15 -0.10 0.16 -0.37 -0.00 -0.03 0.61 0.02 0.00 13 1 0.44 0.09 0.01 -0.39 0.00 0.04 0.36 -0.12 -0.06 16 17 18 A A A Frequencies -- 1045.2220 1166.2491 1192.9226 Red. masses -- 1.7080 2.0385 2.1206 Frc consts -- 1.0994 1.6336 1.7780 IR Inten -- 29.4137 255.4508 88.5297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.12 0.04 -0.01 0.07 -0.10 0.10 0.00 2 6 -0.01 0.05 0.13 -0.10 -0.02 -0.13 0.24 -0.08 -0.05 3 6 0.03 -0.00 -0.11 0.03 0.04 0.05 0.03 0.03 0.01 4 6 -0.03 -0.06 -0.01 -0.08 -0.11 -0.07 -0.03 -0.00 -0.04 5 8 0.02 0.04 0.06 0.01 0.06 0.13 0.00 0.02 0.05 6 1 0.02 -0.07 -0.17 -0.01 -0.19 -0.45 -0.00 -0.10 -0.24 7 8 -0.02 0.00 0.01 0.02 0.00 -0.04 0.01 -0.00 -0.00 8 1 0.49 0.21 0.02 0.61 -0.21 0.01 -0.07 0.03 -0.00 9 1 -0.35 -0.13 0.11 -0.15 0.17 -0.08 -0.55 0.18 -0.07 10 8 0.00 -0.02 -0.02 0.02 0.01 0.02 -0.05 -0.02 0.02 11 1 -0.05 0.07 0.24 0.23 0.06 -0.21 -0.54 -0.31 0.04 12 1 -0.33 -0.14 0.20 0.11 0.11 -0.16 0.19 -0.02 0.08 13 1 0.44 0.21 0.00 -0.23 -0.05 0.02 0.01 -0.23 -0.04 19 20 21 A A A Frequencies -- 1249.8229 1336.5039 1389.7081 Red. masses -- 1.3394 1.7006 2.1588 Frc consts -- 1.2327 1.7897 2.4564 IR Inten -- 86.4966 76.8930 103.3954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.03 0.01 0.00 2 6 0.01 0.02 0.06 0.12 -0.03 0.01 0.01 -0.02 -0.00 3 6 0.01 0.02 0.02 -0.17 0.06 -0.01 -0.10 0.00 -0.02 4 6 -0.04 -0.02 -0.03 -0.04 -0.08 -0.03 0.19 0.15 0.14 5 8 -0.03 0.02 0.09 0.03 0.02 0.00 -0.08 -0.04 -0.01 6 1 -0.03 -0.24 -0.53 0.02 0.13 0.24 -0.08 -0.30 -0.64 7 8 0.04 -0.01 -0.07 0.01 0.01 0.00 -0.01 -0.02 -0.05 8 1 -0.54 0.07 -0.02 0.50 -0.20 -0.03 0.33 -0.31 -0.08 9 1 0.56 -0.02 -0.02 0.68 -0.16 0.11 -0.10 -0.25 0.27 10 8 -0.00 -0.01 -0.01 -0.02 0.03 -0.01 0.00 0.03 -0.01 11 1 -0.03 0.02 0.09 -0.14 -0.08 0.05 -0.05 -0.07 0.00 12 1 -0.04 -0.05 0.06 -0.09 -0.05 0.11 -0.11 -0.00 0.06 13 1 0.07 0.05 -0.01 -0.09 -0.09 -0.03 -0.11 -0.06 -0.03 22 23 24 A A A Frequencies -- 1411.3106 1466.6123 1481.3735 Red. masses -- 1.3154 1.1818 1.0603 Frc consts -- 1.5437 1.4977 1.3709 IR Inten -- 67.3991 41.9514 32.8044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.05 0.03 -0.01 0.00 0.00 0.04 -0.04 0.01 2 6 0.05 -0.01 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.01 3 6 -0.03 0.01 -0.00 -0.07 -0.08 0.02 -0.02 -0.01 0.00 4 6 0.01 0.01 0.01 0.04 0.02 0.04 0.01 0.00 0.01 5 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 6 1 -0.00 -0.02 -0.04 -0.01 -0.04 -0.09 -0.00 -0.01 -0.01 7 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 8 1 0.06 -0.08 -0.03 0.25 0.59 0.30 0.06 0.08 0.04 9 1 0.04 -0.06 0.07 0.15 0.37 -0.54 0.04 0.05 -0.07 10 8 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 11 1 0.30 0.28 -0.18 0.07 0.05 -0.05 -0.31 -0.26 0.23 12 1 0.50 0.05 -0.33 0.02 -0.04 0.07 -0.05 0.29 -0.50 13 1 0.55 0.23 0.16 0.04 -0.10 -0.01 -0.14 0.63 0.12 25 26 27 A A A Frequencies -- 1489.4884 1793.2859 1827.2126 Red. masses -- 1.0482 9.9718 10.0272 Frc consts -- 1.3702 18.8939 19.7246 IR Inten -- 14.6897 236.3905 475.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 -0.03 -0.04 0.01 0.00 0.02 -0.00 2 6 0.00 -0.01 -0.02 0.16 0.62 -0.22 -0.03 -0.21 0.07 3 6 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.06 0.02 -0.04 4 6 0.00 0.00 0.00 -0.12 0.04 0.19 -0.42 0.01 0.55 5 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.05 6 1 -0.00 -0.00 -0.01 0.01 0.04 0.11 0.03 0.18 0.37 7 8 -0.00 -0.00 0.00 0.08 -0.01 -0.12 0.24 -0.02 -0.35 8 1 0.04 -0.02 0.00 0.20 -0.18 -0.05 0.11 0.06 -0.01 9 1 -0.05 0.02 -0.01 0.03 -0.13 0.15 -0.22 0.01 0.05 10 8 0.00 0.00 0.00 -0.09 -0.41 0.14 0.03 0.13 -0.05 11 1 0.08 0.34 0.62 0.17 0.15 -0.07 -0.07 -0.05 0.03 12 1 0.46 -0.24 0.19 -0.11 -0.09 0.15 0.04 0.03 -0.05 13 1 -0.39 0.16 -0.04 -0.10 -0.16 -0.03 0.02 0.05 0.01 28 29 30 A A A Frequencies -- 3057.1207 3080.9935 3117.2960 Red. masses -- 1.0377 1.0602 1.0999 Frc consts -- 5.7141 5.9296 6.2972 IR Inten -- 0.8283 3.6403 4.1093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.01 0.00 -0.00 -0.01 -0.03 -0.08 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 0.00 0.01 0.06 -0.02 0.00 0.01 0.03 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 0.01 0.03 -0.09 -0.07 -0.26 0.70 0.02 0.07 -0.18 9 1 0.01 0.07 0.06 -0.07 -0.48 -0.42 -0.02 -0.18 -0.15 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.27 0.29 -0.12 -0.04 0.05 -0.02 0.05 -0.05 0.01 12 1 -0.10 -0.50 -0.30 -0.01 -0.07 -0.04 0.12 0.59 0.33 13 1 -0.07 -0.13 0.66 -0.01 -0.02 0.09 -0.08 -0.14 0.62 31 32 33 A A A Frequencies -- 3128.5254 3168.1261 3674.7259 Red. masses -- 1.1031 1.1035 1.0643 Frc consts -- 6.3611 6.5258 8.4674 IR Inten -- 3.5493 13.9791 86.6961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 0.04 -0.08 0.03 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.03 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 6 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.89 0.41 -0.19 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.06 -0.23 0.56 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.08 0.56 0.45 0.00 0.01 0.01 -0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.02 -0.02 0.01 -0.60 0.63 -0.25 0.00 -0.00 0.00 12 1 0.04 0.20 0.11 0.06 0.27 0.17 0.00 0.00 0.00 13 1 -0.03 -0.05 0.20 0.03 0.04 -0.24 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 333.214960 1133.589431 1151.493645 X 0.999584 0.028822 -0.000718 Y -0.028825 0.998586 -0.044656 Z -0.000570 0.044659 0.999002 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25993 0.07641 0.07522 Rotational constants (GHZ): 5.41615 1.59206 1.56730 Zero-point vibrational energy 261376.0 (Joules/Mol) 62.47037 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.38 77.54 154.17 223.12 474.13 (Kelvin) 580.55 682.76 744.36 820.85 921.85 1027.37 1227.30 1245.63 1290.61 1441.96 1503.84 1677.97 1716.35 1798.22 1922.93 1999.48 2030.56 2110.13 2131.37 2143.04 2580.14 2628.95 4398.51 4432.86 4485.09 4501.25 4558.23 5287.11 Zero-point correction= 0.099553 (Hartree/Particle) Thermal correction to Energy= 0.107338 Thermal correction to Enthalpy= 0.108282 Thermal correction to Gibbs Free Energy= 0.066037 Sum of electronic and zero-point Energies= -381.629387 Sum of electronic and thermal Energies= -381.621601 Sum of electronic and thermal Enthalpies= -381.620657 Sum of electronic and thermal Free Energies= -381.662902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.356 25.772 88.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.566 Vibrational 65.578 19.811 21.568 Vibration 1 0.594 1.982 5.371 Vibration 2 0.596 1.976 4.669 Vibration 3 0.606 1.944 3.320 Vibration 4 0.620 1.897 2.609 Vibration 5 0.712 1.616 1.262 Vibration 6 0.769 1.463 0.950 Vibration 7 0.831 1.307 0.725 Vibration 8 0.872 1.212 0.616 Vibration 9 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.421730D-30 -30.374966 -69.940944 Total V=0 0.260695D+16 15.416132 35.496956 Vib (Bot) 0.440972D-43 -43.355589 -99.829933 Vib (Bot) 1 0.547482D+01 0.738369 1.700158 Vib (Bot) 2 0.383421D+01 0.583676 1.343963 Vib (Bot) 3 0.191255D+01 0.281613 0.648437 Vib (Bot) 4 0.130562D+01 0.115817 0.266678 Vib (Bot) 5 0.567154D+00 -0.246299 -0.567124 Vib (Bot) 6 0.440589D+00 -0.355966 -0.819643 Vib (Bot) 7 0.354083D+00 -0.450894 -1.038223 Vib (Bot) 8 0.312752D+00 -0.504800 -1.162346 Vib (Bot) 9 0.269625D+00 -0.569240 -1.310723 Vib (V=0) 0.272589D+03 2.435509 5.607967 Vib (V=0) 1 0.599760D+01 0.777977 1.791359 Vib (V=0) 2 0.436667D+01 0.640151 1.474001 Vib (V=0) 3 0.247683D+01 0.393896 0.906978 Vib (V=0) 4 0.189809D+01 0.278316 0.640846 Vib (V=0) 5 0.125608D+01 0.099019 0.228000 Vib (V=0) 6 0.116642D+01 0.066856 0.153941 Vib (V=0) 7 0.111268D+01 0.046370 0.106770 Vib (V=0) 8 0.108976D+01 0.037330 0.085955 Vib (V=0) 9 0.106806D+01 0.028598 0.065849 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405095D+08 7.607557 17.517046 Rotational 0.236084D+06 5.373067 12.371943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039005 -0.000050424 0.000017413 2 6 -0.000000644 0.000019313 -0.000025389 3 6 0.000041962 -0.000071762 -0.000018560 4 6 0.000008316 0.000062087 -0.000002269 5 8 -0.000026189 -0.000053138 -0.000002733 6 1 0.000008446 0.000002336 0.000012693 7 8 -0.000019482 0.000003551 0.000003461 8 1 0.000007101 0.000032903 0.000011832 9 1 -0.000005475 0.000030086 -0.000009631 10 8 -0.000017018 -0.000007124 0.000016168 11 1 0.000006537 -0.000001120 -0.000001191 12 1 0.000008909 0.000017000 -0.000000414 13 1 0.000026542 0.000016292 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071762 RMS 0.000025327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053829 RMS 0.000015120 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00036 0.00116 0.00266 0.02063 0.02818 Eigenvalues --- 0.04178 0.04698 0.04791 0.05488 0.05704 Eigenvalues --- 0.08137 0.10869 0.12476 0.12960 0.13679 Eigenvalues --- 0.15359 0.16154 0.19558 0.20064 0.21655 Eigenvalues --- 0.25363 0.28760 0.30617 0.33565 0.33820 Eigenvalues --- 0.34031 0.34506 0.34604 0.35338 0.41661 Eigenvalues --- 0.49237 0.84994 0.87737 Angle between quadratic step and forces= 82.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00434539 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85532 -0.00002 0.00000 -0.00008 -0.00008 2.85524 R2 2.06299 -0.00000 0.00000 -0.00002 -0.00002 2.06297 R3 2.07117 0.00002 0.00000 0.00017 0.00017 2.07133 R4 2.07309 -0.00001 0.00000 -0.00013 -0.00013 2.07296 R5 2.89789 0.00001 0.00000 0.00014 0.00014 2.89804 R6 2.30175 0.00002 0.00000 0.00002 0.00002 2.30178 R7 2.85658 0.00002 0.00000 0.00007 0.00007 2.85665 R8 2.07036 -0.00002 0.00000 -0.00009 -0.00009 2.07027 R9 2.06926 0.00002 0.00000 0.00003 0.00003 2.06929 R10 2.54778 0.00005 0.00000 0.00014 0.00014 2.54791 R11 2.29245 0.00000 0.00000 -0.00002 -0.00002 2.29244 R12 1.84626 0.00001 0.00000 0.00003 0.00003 1.84629 A1 1.91953 0.00000 0.00000 0.00005 0.00005 1.91959 A2 1.93045 -0.00002 0.00000 -0.00084 -0.00084 1.92961 A3 1.91625 0.00001 0.00000 0.00081 0.00081 1.91707 A4 1.91899 -0.00000 0.00000 -0.00044 -0.00044 1.91854 A5 1.91081 0.00001 0.00000 0.00062 0.00062 1.91143 A6 1.86709 -0.00001 0.00000 -0.00019 -0.00018 1.86691 A7 2.02141 0.00000 0.00000 0.00002 0.00002 2.02143 A8 2.14300 0.00001 0.00000 0.00007 0.00007 2.14307 A9 2.11877 -0.00001 0.00000 -0.00010 -0.00010 2.11867 A10 1.95097 -0.00005 0.00000 -0.00036 -0.00036 1.95062 A11 1.90380 0.00003 0.00000 0.00011 0.00011 1.90391 A12 1.89508 0.00000 0.00000 0.00004 0.00004 1.89511 A13 1.93268 0.00001 0.00000 0.00003 0.00003 1.93271 A14 1.90155 0.00002 0.00000 0.00008 0.00008 1.90163 A15 1.87796 -0.00000 0.00000 0.00011 0.00011 1.87807 A16 1.94740 -0.00001 0.00000 -0.00005 -0.00005 1.94735 A17 2.18529 0.00001 0.00000 0.00006 0.00006 2.18535 A18 2.15043 -0.00000 0.00000 -0.00002 -0.00002 2.15041 A19 1.87368 -0.00001 0.00000 -0.00009 -0.00009 1.87359 D1 -3.05106 0.00001 0.00000 -0.00746 -0.00746 -3.05853 D2 0.08553 0.00001 0.00000 -0.00793 -0.00793 0.07760 D3 -0.92804 -0.00000 0.00000 -0.00854 -0.00854 -0.93658 D4 2.20855 -0.00000 0.00000 -0.00901 -0.00901 2.19954 D5 1.12847 -0.00001 0.00000 -0.00877 -0.00878 1.11969 D6 -2.01813 -0.00001 0.00000 -0.00924 -0.00924 -2.02737 D7 -3.07679 -0.00000 0.00000 -0.00273 -0.00273 -3.07952 D8 -0.93361 -0.00000 0.00000 -0.00285 -0.00285 -0.93646 D9 1.10820 0.00001 0.00000 -0.00263 -0.00263 1.10557 D10 0.06973 -0.00000 0.00000 -0.00227 -0.00227 0.06745 D11 2.21291 -0.00001 0.00000 -0.00239 -0.00239 2.21052 D12 -2.02847 0.00000 0.00000 -0.00217 -0.00217 -2.03064 D13 1.44254 0.00000 0.00000 0.00025 0.00025 1.44279 D14 -1.68650 0.00001 0.00000 0.00038 0.00038 -1.68612 D15 -0.68411 -0.00000 0.00000 0.00033 0.00033 -0.68378 D16 2.47003 0.00000 0.00000 0.00045 0.00045 2.47049 D17 -2.74624 -0.00002 0.00000 0.00012 0.00012 -2.74612 D18 0.40790 -0.00001 0.00000 0.00025 0.00025 0.40815 D19 -3.10806 -0.00000 0.00000 -0.00015 -0.00015 -3.10821 D20 0.02127 -0.00001 0.00000 -0.00027 -0.00027 0.02100 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.015143 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-1.461570D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,13) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R6 R(2,10) 1.218 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5117 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,9) 1.095 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3483 -DE/DX = 0.0001 ! ! R11 R(4,7) 1.2131 -DE/DX = 0.0 ! ! R12 R(5,6) 0.977 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.9842 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.5583 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.8397 -DE/DX = 0.0 ! ! A4 A(11,1,12) 109.9244 -DE/DX = 0.0 ! ! A5 A(11,1,13) 109.5166 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.9658 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8195 -DE/DX = 0.0 ! ! A8 A(1,2,10) 122.7888 -DE/DX = 0.0 ! ! A9 A(3,2,10) 121.3909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.762 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 109.0862 -DE/DX = 0.0 ! ! A12 A(2,3,9) 108.5821 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.736 -DE/DX = 0.0 ! ! A14 A(4,3,9) 108.9552 -DE/DX = 0.0 ! ! A15 A(8,3,9) 107.6056 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.5752 -DE/DX = 0.0 ! ! A17 A(3,4,7) 125.2112 -DE/DX = 0.0 ! ! A18 A(5,4,7) 123.2094 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.3487 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -175.2406 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) 4.446 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -53.6622 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 126.0244 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 64.1537 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -116.1597 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.4438 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -53.6553 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 63.3444 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 3.8649 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 126.6533 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -116.347 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 82.6658 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -96.6078 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -39.1779 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 141.5485 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) -157.341 -DE/DX = 0.0 ! ! D18 D(9,3,4,7) 23.3853 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -178.0874 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 1.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167938D+01 0.426855D+01 0.142383D+02 x 0.938968D+00 0.238662D+01 0.796090D+01 y -0.978285D+00 -0.248655D+01 -0.829425D+01 z -0.990756D+00 -0.251825D+01 -0.839998D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.583319D+02 0.864389D+01 0.961763D+01 aniso 0.147830D+02 0.219062D+01 0.243740D+01 xx 0.545839D+02 0.808849D+01 0.899966D+01 yx 0.650024D+00 0.963236D-01 0.107174D+00 yy 0.531732D+02 0.787946D+01 0.876708D+01 zx -0.241617D+01 -0.358040D+00 -0.398373D+00 zy 0.256753D+01 0.380469D+00 0.423329D+00 zz 0.672385D+02 0.996372D+01 0.110861D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10663606 0.03831556 -0.00053740 6 1.52998487 1.48409222 -2.00967667 6 4.26303422 2.19286353 -1.35708325 6 5.46619061 3.77590308 -3.40804970 8 4.84391830 6.23591076 -3.17936434 1 5.63004384 7.13593604 -4.58671315 8 6.80798798 2.97064384 -5.08330234 1 4.28794989 3.19687436 0.45336368 1 5.35744689 0.45244944 -1.12244126 8 0.59367545 2.05512132 -4.03336407 1 -1.74635037 -0.52131473 -0.71412059 1 1.17371191 -1.63723799 0.58563607 1 -0.13024253 1.22463494 1.68298516 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.167938D+01 0.426855D+01 0.142383D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.167938D+01 0.426855D+01 0.142383D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.583319D+02 0.864389D+01 0.961763D+01 aniso 0.147830D+02 0.219062D+01 0.243740D+01 xx 0.571121D+02 0.846315D+01 0.941652D+01 yx 0.223410D+01 0.331060D+00 0.368353D+00 yy 0.564386D+02 0.836333D+01 0.930546D+01 zx -0.499231D+01 -0.739785D+00 -0.823121D+00 zy -0.596240D+01 -0.883536D+00 -0.983067D+00 zz 0.614449D+02 0.910519D+01 0.101309D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H6O3\BESSELMAN\18-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H6O3 acetoacetic acid in water C1 isomer 2\\0,1\C,0.0410219153,- 0.0042231025,0.0435296205\C,-0.1050404669,0.1676261102,1.5375708777\C, 1.1731182082,-0.0322915078,2.360957229\C,0.9061899218,0.0714483424,3.8 452205724\O,0.4426340658,-1.0904460863,4.3480391882\H,0.2628812881,-0. 9460203965,5.2974362845\O,1.0682618789,1.0684953408,4.5169894188\H,1.6 105348136,-1.0055868946,2.1126217702\H,1.8964763412,0.7384371261,2.075 0081051\O,-1.1637490217,0.4522699101,2.0683458625\H,-0.8972062416,0.24 78179626,-0.4544557369\H,0.8497356728,0.6281813176,-0.3402586356\H,0.3 098254195,-1.042655033,-0.1864401828\\Version=ES64L-G16RevC.01\State=1 -A\HF=-381.7289395\RMSD=3.644e-09\RMSF=2.533e-05\ZeroPoint=0.0995529\T hermal=0.1073383\ETot=-381.6216012\HTot=-381.620657\GTot=-381.6629023\ Dipole=0.9389679,-0.9782855,-0.9907562\DipoleDeriv=-0.0244628,0.017083 6,-0.0194232,0.0355329,0.0190594,-0.0766133,0.0813179,-0.0788633,-0.44 76704,1.4285391,-0.2585757,0.2086858,-0.2829271,0.2466077,0.0764793,0. 0126464,0.1275696,1.3885929,-0.340712,0.0504788,-0.263073,0.0379673,0. 0861199,0.0188347,-0.2210653,0.0043392,-0.501008,0.450906,0.4976642,-0 .2894994,0.5313736,1.9300619,-0.0258866,-0.0748577,0.0295309,1.6691319 ,-0.5307965,-0.3418878,0.1577023,-0.2791743,-1.2079575,0.3073843,0.148 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ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 10 minutes 12.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.6 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:58:16 2021.