Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556884/Gau-26036.inp" -scrdir="/scratch/webmo-13362/556884/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26037. 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 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 H 9 B9 8 A8 1 D7 0 O 8 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.53071 B2 1.51872 B3 1.10004 B4 1.11268 B5 1.11504 B6 1.21589 B7 1.51922 B8 1.35552 B9 0.97789 B10 1.21086 B11 1.10792 B12 1.11162 A1 114.22352 A2 109.21495 A3 111.10633 A4 109.64852 A5 123.93629 A6 118.29364 A7 109.23819 A8 107.0109 A9 128.32956 A10 109.54365 A11 107.79959 D1 -169.32399 D2 -47.30186 D3 70.77531 D4 -179.7366 D5 -172.31825 D6 174.12129 D7 179.02467 D8 -6.58656 D9 -47.07857 D10 65.5144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 estimate D2E/DX2 ! ! R2 R(1,8) 1.5192 estimate D2E/DX2 ! ! R3 R(1,12) 1.1079 estimate D2E/DX2 ! ! R4 R(1,13) 1.1116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5187 estimate D2E/DX2 ! ! R6 R(2,7) 1.2159 estimate D2E/DX2 ! ! R7 R(3,4) 1.1 estimate D2E/DX2 ! ! R8 R(3,5) 1.1127 estimate D2E/DX2 ! ! R9 R(3,6) 1.115 estimate D2E/DX2 ! ! R10 R(8,9) 1.3555 estimate D2E/DX2 ! ! R11 R(8,11) 1.2109 estimate D2E/DX2 ! ! R12 R(9,10) 0.9779 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.2936 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.5437 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.7996 estimate D2E/DX2 ! ! A4 A(8,1,12) 108.6769 estimate D2E/DX2 ! ! A5 A(8,1,13) 107.545 estimate D2E/DX2 ! ! A6 A(12,1,13) 104.0316 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.2235 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.9363 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.8397 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.2149 estimate D2E/DX2 ! ! A11 A(2,3,5) 111.1063 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.6485 estimate D2E/DX2 ! ! A13 A(4,3,5) 110.4019 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.43 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.0038 estimate D2E/DX2 ! ! A16 A(1,8,9) 109.2382 estimate D2E/DX2 ! ! A17 A(1,8,11) 128.3296 estimate D2E/DX2 ! ! A18 A(9,8,11) 122.4284 estimate D2E/DX2 ! ! A19 A(8,9,10) 107.0109 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -172.3182 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 7.9452 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -47.0786 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 133.1848 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 65.5144 estimate D2E/DX2 ! ! D6 D(13,1,2,7) -114.2222 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 174.1213 estimate D2E/DX2 ! ! D8 D(2,1,8,11) -6.5866 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 48.4598 estimate D2E/DX2 ! ! D10 D(12,1,8,11) -132.248 estimate D2E/DX2 ! ! D11 D(13,1,8,9) -63.5827 estimate D2E/DX2 ! ! D12 D(13,1,8,11) 115.7094 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -169.324 estimate D2E/DX2 ! ! D14 D(1,2,3,5) -47.3019 estimate D2E/DX2 ! ! D15 D(1,2,3,6) 70.7753 estimate D2E/DX2 ! ! D16 D(7,2,3,4) 10.4188 estimate D2E/DX2 ! ! D17 D(7,2,3,5) 132.4409 estimate D2E/DX2 ! ! D18 D(7,2,3,6) -109.4819 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 179.0247 estimate D2E/DX2 ! ! D20 D(11,8,9,10) -0.3175 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 1.530712 3 6 0 1.385002 0.000000 2.153840 4 1 0 1.296340 -0.192436 3.233284 5 1 0 2.039219 -0.762890 1.676287 6 1 0 1.868790 0.991551 1.992344 7 8 0 -1.008763 -0.004638 2.209508 8 6 0 -1.325710 0.178813 -0.720094 9 8 0 -1.099918 0.280628 -2.052791 10 1 0 -1.972108 0.378370 -2.484079 11 8 0 -2.438820 0.219010 -0.245174 12 1 0 0.711020 0.764575 -0.370627 13 1 0 0.438674 -0.963223 -0.339810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530712 0.000000 3 C 2.560714 1.518723 0.000000 4 H 3.488790 2.148553 1.100042 0.000000 5 H 2.747791 2.182111 1.112681 1.817011 0.000000 6 H 2.906025 2.165329 1.115036 1.808164 1.790810 7 O 2.428899 1.215890 2.394417 2.529207 3.185823 8 C 1.519215 2.618321 3.954671 4.758379 4.237003 9 O 2.345746 3.758998 4.893805 5.823095 4.984891 10 H 3.194217 4.488978 5.737913 6.610357 5.890829 11 O 2.460878 3.024827 4.519386 5.120584 4.970813 12 H 1.107921 2.169151 2.722455 3.774473 2.878736 13 H 1.111622 2.149206 2.835776 3.754558 2.581962 6 7 8 9 10 6 H 0.000000 7 O 3.052845 0.000000 8 C 4.268804 2.952401 0.000000 9 O 5.067717 4.272807 1.355518 0.000000 10 H 5.930164 4.806713 1.889259 0.977894 0.000000 11 O 4.915161 2.849657 1.210859 2.250318 2.292577 12 H 2.641132 3.194752 2.147909 2.518606 3.437297 13 H 3.362337 3.084312 2.135863 2.617009 3.494228 11 12 13 11 O 0.000000 12 H 3.199199 0.000000 13 H 3.112331 1.749402 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 0.000702 -0.701047 0.097542 2 6 0 1.283942 0.129601 0.017554 3 6 0 2.556479 -0.695596 -0.061302 4 1 0 3.425324 -0.035305 0.077320 5 1 0 2.557796 -1.504042 0.703206 6 1 0 2.621617 -1.189872 -1.058675 7 8 0 1.306913 1.345270 0.020431 8 6 0 -1.332101 0.021678 0.001014 9 8 0 -2.333362 -0.891200 -0.038512 10 1 0 -3.173385 -0.392668 -0.084374 11 8 0 -1.539344 1.214347 -0.026716 12 1 0 0.027674 -1.499610 -0.669960 13 1 0 0.013176 -1.253643 1.062004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7563965 1.6269916 1.2907215 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 293.3178607039 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 0.000702 -0.701047 0.097542 2 C 2 1.9255 1.100 1.283942 0.129601 0.017554 3 C 3 1.9255 1.100 2.556479 -0.695596 -0.061302 4 H 4 1.4430 1.100 3.425324 -0.035305 0.077320 5 H 5 1.4430 1.100 2.557796 -1.504042 0.703206 6 H 6 1.4430 1.100 2.621617 -1.189872 -1.058675 7 O 7 1.7500 1.100 1.306913 1.345270 0.020431 8 C 8 1.9255 1.100 -1.332101 0.021678 0.001014 9 O 9 1.7500 1.100 -2.333362 -0.891200 -0.038512 10 H 10 1.4430 1.100 -3.173385 -0.392668 -0.084374 11 O 11 1.7500 1.100 -1.539344 1.214347 -0.026716 12 H 12 1.4430 1.100 0.027674 -1.499610 -0.669960 13 H 13 1.4430 1.100 0.013176 -1.253643 1.062004 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 2.94D-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= 4312803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1177. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1168 7. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1177. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1181 31. Error on total polarization charges = 0.00449 SCF Done: E(RB3LYP) = -381.724311983 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.19880 -19.14914 -19.14755 -10.33323 -10.29213 Alpha occ. eigenvalues -- -10.21684 -10.19354 -1.10921 -1.04926 -1.01958 Alpha occ. eigenvalues -- -0.79104 -0.73096 -0.62854 -0.53372 -0.50238 Alpha occ. eigenvalues -- -0.48562 -0.47970 -0.45951 -0.43793 -0.42989 Alpha occ. eigenvalues -- -0.40095 -0.39227 -0.38624 -0.35724 -0.32480 Alpha occ. eigenvalues -- -0.28709 -0.25318 Alpha virt. eigenvalues -- -0.02188 0.00198 0.08491 0.09039 0.13906 Alpha virt. eigenvalues -- 0.15698 0.16628 0.17379 0.20150 0.21662 Alpha virt. eigenvalues -- 0.28083 0.28865 0.32988 0.39217 0.51191 Alpha virt. eigenvalues -- 0.52969 0.54859 0.55255 0.58756 0.61718 Alpha virt. eigenvalues -- 0.63083 0.64778 0.66975 0.68833 0.75397 Alpha virt. eigenvalues -- 0.77495 0.78477 0.80755 0.82685 0.84901 Alpha virt. eigenvalues -- 0.86084 0.88163 0.89996 0.92194 0.93287 Alpha virt. eigenvalues -- 0.94614 0.96244 0.98762 1.00432 1.01336 Alpha virt. eigenvalues -- 1.05455 1.17518 1.19911 1.30381 1.32059 Alpha virt. eigenvalues -- 1.39226 1.41451 1.47743 1.53075 1.57028 Alpha virt. eigenvalues -- 1.63919 1.67827 1.70554 1.73694 1.75428 Alpha virt. eigenvalues -- 1.78196 1.80368 1.83725 1.86194 1.86782 Alpha virt. eigenvalues -- 1.89756 1.94778 1.97431 1.99630 2.02690 Alpha virt. eigenvalues -- 2.08528 2.14373 2.18544 2.29578 2.33096 Alpha virt. eigenvalues -- 2.35135 2.42097 2.45835 2.48536 2.57873 Alpha virt. eigenvalues -- 2.63220 2.65596 2.73924 2.79077 2.93231 Alpha virt. eigenvalues -- 2.95780 3.05014 3.08774 3.80556 3.92513 Alpha virt. eigenvalues -- 4.07253 4.11970 4.28528 4.44330 4.53400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.603419 0.249046 -0.130444 0.006025 0.004923 0.002147 2 C 0.249046 4.443547 0.346139 -0.022078 -0.024274 -0.019924 3 C -0.130444 0.346139 5.332842 0.350479 0.352529 0.351768 4 H 0.006025 -0.022078 0.350479 0.523522 -0.021390 -0.019394 5 H 0.004923 -0.024274 0.352529 -0.021390 0.525789 -0.023854 6 H 0.002147 -0.019924 0.351768 -0.019394 -0.023854 0.515396 7 O -0.086414 0.601696 -0.077002 0.004614 0.001874 0.000721 8 C 0.293055 -0.018690 0.003708 -0.000092 0.000151 -0.000090 9 O -0.097769 0.001607 -0.000052 0.000000 0.000000 0.000001 10 H 0.010652 -0.000129 0.000005 -0.000000 -0.000000 -0.000000 11 O -0.079066 0.005360 0.000064 0.000003 0.000001 0.000003 12 H 0.343551 -0.022575 0.002945 -0.000008 -0.000543 0.000797 13 H 0.339666 -0.017492 0.000945 -0.000158 0.000833 0.000043 7 8 9 10 11 12 1 C -0.086414 0.293055 -0.097769 0.010652 -0.079066 0.343551 2 C 0.601696 -0.018690 0.001607 -0.000129 0.005360 -0.022575 3 C -0.077002 0.003708 -0.000052 0.000005 0.000064 0.002945 4 H 0.004614 -0.000092 0.000000 -0.000000 0.000003 -0.000008 5 H 0.001874 0.000151 0.000000 -0.000000 0.000001 -0.000543 6 H 0.000721 -0.000090 0.000001 -0.000000 0.000003 0.000797 7 O 8.012915 0.008206 0.000023 0.000017 -0.005472 0.001353 8 C 0.008206 4.276665 0.286371 -0.004957 0.593967 -0.021761 9 O 0.000023 0.286371 8.246941 0.219307 -0.084308 0.003115 10 H 0.000017 -0.004957 0.219307 0.334703 0.009476 -0.000214 11 O -0.005472 0.593967 -0.084308 0.009476 8.039932 0.001058 12 H 0.001353 -0.021761 0.003115 -0.000214 0.001058 0.494879 13 H 0.000449 -0.018021 0.001650 -0.000225 0.000312 -0.021971 13 1 C 0.339666 2 C -0.017492 3 C 0.000945 4 H -0.000158 5 H 0.000833 6 H 0.000043 7 O 0.000449 8 C -0.018021 9 O 0.001650 10 H -0.000225 11 O 0.000312 12 H -0.021971 13 H 0.484877 Mulliken charges: 1 1 C -0.458791 2 C 0.477769 3 C -0.533925 4 H 0.178477 5 H 0.183961 6 H 0.192386 7 O -0.462981 8 C 0.601488 9 O -0.576887 10 H 0.431366 11 O -0.481329 12 H 0.219374 13 H 0.229092 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010325 2 C 0.477769 3 C 0.020898 7 O -0.462981 8 C 0.601488 9 O -0.145520 11 O -0.481329 Electronic spatial extent (au): = 875.6056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0858 Y= -5.2258 Z= 0.0563 Tot= 5.2268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2255 YY= -47.4030 ZZ= -38.0518 XY= -2.9364 XZ= -0.0100 YZ= -0.0598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0013 YY= -8.1762 ZZ= 1.1750 XY= -2.9364 XZ= -0.0100 YZ= -0.0598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.1797 YYY= -6.2996 ZZZ= -0.0306 XYY= 2.2123 XXY= -7.1671 XXZ= -1.5246 XZZ= -2.5069 YZZ= -0.2944 YYZ= 0.1637 XYZ= 0.0510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -624.9776 YYYY= -242.9364 ZZZZ= -45.2226 XXXY= 7.5885 XXXZ= 4.4299 YYYX= -0.8726 YYYZ= -0.2395 ZZZX= -0.6895 ZZZY= -0.1051 XXYY= -190.8284 XXZZ= -135.4482 YYZZ= -42.7514 XXYZ= 1.3730 YYXZ= 0.2561 ZZXY= -0.3021 N-N= 2.933178607039D+02 E-N=-1.480394411669D+03 KE= 3.782063159159D+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 0.004937460 -0.002143724 -0.003457491 2 6 0.001850236 0.000639165 -0.001485594 3 6 0.007408561 0.001189941 -0.001422926 4 1 0.001718756 0.001096959 -0.005287487 5 1 -0.005914655 0.007258322 0.004999607 6 1 -0.004632811 -0.009647000 0.001696931 7 8 0.000189375 -0.000308571 -0.000187214 8 6 0.000769799 0.000019886 -0.000538439 9 8 -0.000392745 0.000218043 0.000228294 10 1 0.000702176 -0.000078432 0.000532903 11 8 0.000905999 0.000022970 0.000086739 12 1 -0.004519662 -0.004641288 0.002487852 13 1 -0.003022489 0.006373728 0.002346825 ------------------------------------------------------------------- Cartesian Forces: Max 0.009647000 RMS 0.003485574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010829478 RMS 0.002735712 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 --- 0.00360 0.00437 0.00512 0.00518 0.00908 Eigenvalues --- 0.02280 0.04013 0.06122 0.07193 0.07393 Eigenvalues --- 0.10865 0.13810 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21988 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.29358 0.30442 0.30490 0.32073 Eigenvalues --- 0.32318 0.32429 0.32821 0.33677 0.51796 Eigenvalues --- 0.53864 0.97228 0.99551 RFO step: Lambda=-1.25581629D-03 EMin= 3.59687875D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03108391 RMS(Int)= 0.00031012 Iteration 2 RMS(Cart)= 0.00051959 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89263 -0.00170 0.00000 -0.00576 -0.00576 2.88687 R2 2.87090 -0.00185 0.00000 -0.00606 -0.00606 2.86484 R3 2.09367 -0.00694 0.00000 -0.02106 -0.02106 2.07261 R4 2.10066 -0.00743 0.00000 -0.02283 -0.02283 2.07783 R5 2.86997 -0.00129 0.00000 -0.00422 -0.00422 2.86575 R6 2.29770 -0.00026 0.00000 -0.00027 -0.00027 2.29743 R7 2.07878 -0.00552 0.00000 -0.01634 -0.01634 2.06244 R8 2.10266 -0.01060 0.00000 -0.03267 -0.03267 2.06999 R9 2.10711 -0.01083 0.00000 -0.03363 -0.03363 2.07348 R10 2.56156 -0.00069 0.00000 -0.00129 -0.00129 2.56027 R11 2.28819 -0.00079 0.00000 -0.00080 -0.00080 2.28739 R12 1.84795 -0.00087 0.00000 -0.00167 -0.00167 1.84628 A1 2.06461 0.00113 0.00000 0.00508 0.00507 2.06968 A2 1.91190 -0.00054 0.00000 -0.00540 -0.00540 1.90650 A3 1.88146 -0.00026 0.00000 0.00144 0.00141 1.88287 A4 1.89677 -0.00049 0.00000 -0.00485 -0.00484 1.89193 A5 1.87701 -0.00014 0.00000 0.00258 0.00256 1.87957 A6 1.81569 0.00023 0.00000 0.00100 0.00101 1.81670 A7 1.99358 -0.00001 0.00000 -0.00003 -0.00004 1.99354 A8 2.16310 -0.00005 0.00000 -0.00018 -0.00019 2.16290 A9 2.12650 0.00006 0.00000 0.00025 0.00023 2.12673 A10 1.90616 0.00177 0.00000 0.01152 0.01150 1.91766 A11 1.93917 0.00043 0.00000 0.00269 0.00267 1.94184 A12 1.91373 -0.00026 0.00000 -0.00216 -0.00216 1.91157 A13 1.92688 -0.00099 0.00000 -0.00510 -0.00513 1.92175 A14 1.90991 -0.00076 0.00000 -0.00479 -0.00479 1.90512 A15 1.86757 -0.00026 0.00000 -0.00265 -0.00265 1.86492 A16 1.90657 -0.00015 0.00000 -0.00052 -0.00057 1.90600 A17 2.23977 -0.00042 0.00000 -0.00160 -0.00165 2.23812 A18 2.13678 0.00057 0.00000 0.00232 0.00227 2.13905 A19 1.86769 -0.00032 0.00000 -0.00197 -0.00197 1.86572 D1 -3.00752 0.00043 0.00000 0.04824 0.04824 -2.95928 D2 0.13867 0.00038 0.00000 0.03879 0.03880 0.17747 D3 -0.82168 0.00017 0.00000 0.04069 0.04069 -0.78099 D4 2.32451 0.00012 0.00000 0.03124 0.03124 2.35576 D5 1.14344 0.00003 0.00000 0.03993 0.03992 1.18336 D6 -1.99355 -0.00002 0.00000 0.03048 0.03048 -1.96308 D7 3.03899 -0.00036 0.00000 -0.02323 -0.02323 3.01576 D8 -0.11496 -0.00018 0.00000 -0.00529 -0.00531 -0.12026 D9 0.84578 -0.00007 0.00000 -0.01541 -0.01540 0.83038 D10 -2.30816 0.00012 0.00000 0.00253 0.00252 -2.30564 D11 -1.10973 -0.00003 0.00000 -0.01552 -0.01551 -1.12523 D12 2.01951 0.00016 0.00000 0.00242 0.00242 2.02193 D13 -2.95526 -0.00017 0.00000 -0.01540 -0.01541 -2.97068 D14 -0.82557 0.00006 0.00000 -0.01230 -0.01228 -0.83786 D15 1.23526 -0.00016 0.00000 -0.01528 -0.01528 1.21998 D16 0.18184 -0.00011 0.00000 -0.00618 -0.00619 0.17565 D17 2.31153 0.00011 0.00000 -0.00307 -0.00306 2.30847 D18 -1.91082 -0.00011 0.00000 -0.00606 -0.00606 -1.91688 D19 3.12457 0.00009 0.00000 0.00869 0.00870 3.13327 D20 -0.00554 -0.00007 0.00000 -0.00795 -0.00797 -0.01351 Item Value Threshold Converged? Maximum Force 0.010829 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.087548 0.001800 NO RMS Displacement 0.031025 0.001200 NO Predicted change in Energy=-6.371851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005052 -0.028527 0.002473 2 6 0 -0.000320 -0.023711 1.530124 3 6 0 1.384119 0.014263 2.147878 4 1 0 1.315425 -0.158860 3.223265 5 1 0 2.044662 -0.728906 1.688238 6 1 0 1.838354 0.997043 1.969710 7 8 0 -1.006773 -0.042952 2.211830 8 6 0 -1.322305 0.176375 -0.719429 9 8 0 -1.088124 0.297196 -2.048394 10 1 0 -1.956173 0.419579 -2.479748 11 8 0 -2.434504 0.237849 -0.245730 12 1 0 0.710056 0.718247 -0.363415 13 1 0 0.414360 -0.987835 -0.333402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527666 0.000000 3 C 2.556245 1.516487 0.000000 4 H 3.483410 2.148529 1.091397 0.000000 5 H 2.744752 2.168929 1.095393 1.792497 0.000000 6 H 2.884434 2.148463 1.097237 1.783526 1.760877 7 O 2.425884 1.215747 2.392432 2.535555 3.171110 8 C 1.516009 2.616901 3.946196 4.755506 4.237082 9 O 2.342050 3.753943 4.878600 5.811663 4.982936 10 H 3.188901 4.483407 5.721604 6.600174 5.890484 11 O 2.456583 3.024454 4.512342 5.123794 4.973708 12 H 1.096779 2.154211 2.693798 3.741665 2.843361 13 H 1.099541 2.138744 2.846293 3.761515 2.609973 6 7 8 9 10 6 H 0.000000 7 O 3.038908 0.000000 8 C 4.230216 2.956340 0.000000 9 O 5.019882 4.274556 1.354838 0.000000 10 H 5.876186 4.808970 1.886705 0.977012 0.000000 11 O 4.872562 2.856022 1.210437 2.250747 2.291869 12 H 2.606579 3.187289 2.133275 2.499978 3.417140 13 H 3.357354 3.064413 2.126125 2.617243 3.493857 11 12 13 11 O 0.000000 12 H 3.183220 0.000000 13 H 3.102582 1.731777 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 -0.000520 -0.693101 0.126872 2 6 0 1.283352 0.129094 0.029752 3 6 0 2.546714 -0.701521 -0.087416 4 1 0 3.423451 -0.060901 0.022512 5 1 0 2.567718 -1.500397 0.661745 6 1 0 2.576537 -1.186939 -1.070986 7 8 0 1.313052 1.344448 0.038360 8 6 0 -1.331287 0.022947 0.005964 9 8 0 -2.327886 -0.893636 -0.041504 10 1 0 -3.166767 -0.397685 -0.111242 11 8 0 -1.538622 1.214171 -0.050202 12 1 0 0.028543 -1.497783 -0.617820 13 1 0 0.008615 -1.220685 1.091528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7537232 1.6318031 1.2945898 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 293.8299910521 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 -0.000520 -0.693101 0.126872 2 C 2 1.9255 1.100 1.283352 0.129094 0.029752 3 C 3 1.9255 1.100 2.546714 -0.701521 -0.087416 4 H 4 1.4430 1.100 3.423451 -0.060901 0.022512 5 H 5 1.4430 1.100 2.567718 -1.500397 0.661745 6 H 6 1.4430 1.100 2.576537 -1.186939 -1.070986 7 O 7 1.7500 1.100 1.313052 1.344448 0.038360 8 C 8 1.9255 1.100 -1.331287 0.022947 0.005964 9 O 9 1.7500 1.100 -2.327886 -0.893636 -0.041504 10 H 10 1.4430 1.100 -3.166767 -0.397685 -0.111242 11 O 11 1.7500 1.100 -1.538622 1.214171 -0.050202 12 H 12 1.4430 1.100 0.028543 -1.497783 -0.617820 13 H 13 1.4430 1.100 0.008615 -1.220685 1.091528 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 2.94D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000838 -0.000296 0.000554 Ang= 0.12 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= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 538. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 966 107. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1154 503. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.724937381 A.U. after 11 cycles NFock= 11 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 0.000341619 -0.000924122 -0.000114003 2 6 0.000440013 0.001381927 0.000091913 3 6 -0.000130317 -0.000054329 -0.000427066 4 1 -0.000007231 -0.000102460 0.000198913 5 1 0.000122153 -0.000378369 -0.000027898 6 1 -0.000062531 0.000283202 -0.000036304 7 8 -0.000599164 -0.000824243 0.000127218 8 6 0.000504329 0.001917882 0.000246085 9 8 -0.000333619 -0.000437002 0.000090838 10 1 0.000047889 -0.000014658 -0.000124139 11 8 -0.000227126 -0.000638382 -0.000102199 12 1 -0.000002322 0.000019857 -0.000118276 13 1 -0.000093694 -0.000229303 0.000194916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917882 RMS 0.000494889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579478 RMS 0.000232376 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.25D-04 DEPred=-6.37D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6390D-01 Trust test= 9.82D-01 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00445 0.00512 0.00518 0.00943 Eigenvalues --- 0.02280 0.03989 0.06115 0.07129 0.07372 Eigenvalues --- 0.10905 0.13817 0.15936 0.16000 0.16000 Eigenvalues --- 0.16059 0.22049 0.24929 0.25000 0.25000 Eigenvalues --- 0.25013 0.29332 0.30423 0.30457 0.32140 Eigenvalues --- 0.32388 0.32736 0.33042 0.34012 0.51796 Eigenvalues --- 0.53857 0.97290 0.99570 RFO step: Lambda=-2.02841599D-04 EMin= 3.40945581D-03 Quartic linear search produced a step of -0.01429. Iteration 1 RMS(Cart)= 0.02399868 RMS(Int)= 0.00056533 Iteration 2 RMS(Cart)= 0.00061267 RMS(Int)= 0.00023076 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00023076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88687 -0.00008 0.00008 -0.00124 -0.00115 2.88572 R2 2.86484 0.00007 0.00009 -0.00080 -0.00072 2.86412 R3 2.07261 0.00005 0.00030 -0.00341 -0.00311 2.06950 R4 2.07783 0.00011 0.00033 -0.00354 -0.00322 2.07461 R5 2.86575 -0.00019 0.00006 -0.00133 -0.00127 2.86447 R6 2.29743 0.00058 0.00000 0.00054 0.00054 2.29797 R7 2.06244 0.00021 0.00023 -0.00215 -0.00192 2.06052 R8 2.06999 0.00034 0.00047 -0.00449 -0.00403 2.06596 R9 2.07348 0.00024 0.00048 -0.00496 -0.00448 2.06900 R10 2.56027 -0.00006 0.00002 -0.00033 -0.00031 2.55996 R11 2.28739 0.00014 0.00001 0.00000 0.00001 2.28741 R12 1.84628 0.00001 0.00002 -0.00026 -0.00024 1.84605 A1 2.06968 -0.00031 -0.00007 -0.00085 -0.00092 2.06876 A2 1.90650 0.00025 0.00008 0.00033 0.00040 1.90690 A3 1.88287 -0.00013 -0.00002 -0.00092 -0.00094 1.88193 A4 1.89193 -0.00011 0.00007 -0.00211 -0.00204 1.88989 A5 1.87957 0.00029 -0.00004 0.00226 0.00223 1.88180 A6 1.81670 0.00005 -0.00001 0.00170 0.00169 1.81839 A7 1.99354 -0.00028 0.00000 -0.00102 -0.00175 1.99179 A8 2.16290 -0.00014 0.00000 -0.00047 -0.00120 2.16171 A9 2.12673 0.00042 -0.00000 0.00179 0.00105 2.12778 A10 1.91766 0.00000 -0.00016 0.00169 0.00152 1.91918 A11 1.94184 -0.00001 -0.00004 0.00046 0.00042 1.94226 A12 1.91157 -0.00019 0.00003 -0.00129 -0.00126 1.91031 A13 1.92175 -0.00007 0.00007 -0.00170 -0.00163 1.92012 A14 1.90512 0.00007 0.00007 -0.00051 -0.00044 1.90468 A15 1.86492 0.00019 0.00004 0.00131 0.00135 1.86627 A16 1.90600 0.00018 0.00001 0.00071 0.00011 1.90611 A17 2.23812 0.00002 0.00002 -0.00012 -0.00070 2.23742 A18 2.13905 -0.00019 -0.00003 -0.00028 -0.00092 2.13814 A19 1.86572 0.00024 0.00003 0.00112 0.00115 1.86687 D1 -2.95928 0.00008 -0.00069 0.01827 0.01761 -2.94167 D2 0.17747 0.00042 -0.00055 0.08832 0.08773 0.26520 D3 -0.78099 -0.00009 -0.00058 0.01494 0.01439 -0.76660 D4 2.35576 0.00024 -0.00045 0.08499 0.08451 2.44027 D5 1.18336 0.00003 -0.00057 0.01662 0.01608 1.19944 D6 -1.96308 0.00036 -0.00044 0.08667 0.08620 -1.87688 D7 3.01576 0.00037 0.00033 0.02942 0.02975 3.04550 D8 -0.12026 -0.00027 0.00008 -0.03465 -0.03456 -0.15483 D9 0.83038 0.00036 0.00022 0.03154 0.03175 0.86213 D10 -2.30564 -0.00027 -0.00004 -0.03253 -0.03256 -2.33820 D11 -1.12523 0.00021 0.00022 0.02948 0.02969 -1.09554 D12 2.02193 -0.00042 -0.00003 -0.03459 -0.03461 1.98732 D13 -2.97068 0.00017 0.00022 0.02990 0.03014 -2.94054 D14 -0.83786 0.00008 0.00018 0.02921 0.02940 -0.80845 D15 1.21998 0.00020 0.00022 0.03029 0.03053 1.25051 D16 0.17565 -0.00016 0.00009 -0.03852 -0.03845 0.13720 D17 2.30847 -0.00025 0.00004 -0.03921 -0.03919 2.26928 D18 -1.91688 -0.00013 0.00009 -0.03813 -0.03806 -1.95494 D19 3.13327 -0.00032 -0.00012 -0.03104 -0.03116 3.10212 D20 -0.01351 0.00027 0.00011 0.02866 0.02877 0.01526 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.084097 0.001800 NO RMS Displacement 0.024015 0.001200 NO Predicted change in Energy=-1.048820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005885 -0.023685 0.004531 2 6 0 -0.001033 -0.009582 1.531514 3 6 0 1.384157 0.021225 2.146323 4 1 0 1.320617 -0.174817 3.217054 5 1 0 2.045598 -0.708015 1.671008 6 1 0 1.831421 1.007973 1.988142 7 8 0 -1.005199 -0.087455 2.212931 8 6 0 -1.317809 0.210356 -0.717420 9 8 0 -1.086872 0.279613 -2.050466 10 1 0 -1.954560 0.393794 -2.484502 11 8 0 -2.431115 0.270444 -0.246133 12 1 0 0.724476 0.703507 -0.365711 13 1 0 0.389927 -0.993598 -0.323872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527056 0.000000 3 C 2.553724 1.515814 0.000000 4 H 3.478901 2.148280 1.090383 0.000000 5 H 2.730208 2.167018 1.093262 1.788898 0.000000 6 H 2.893912 2.145184 1.094869 1.780488 1.758142 7 O 2.424815 1.216036 2.392754 2.534820 3.160086 8 C 1.515630 2.615334 3.941753 4.752865 4.226169 9 O 2.341695 3.754099 4.877067 5.809412 4.963582 10 H 3.188559 4.484124 5.721047 6.599836 5.872267 11 O 2.455827 3.023862 4.510239 5.125174 4.967271 12 H 1.095132 2.152748 2.685331 3.736715 2.808200 13 H 1.097838 2.136258 2.849601 3.751632 2.608132 6 7 8 9 10 6 H 0.000000 7 O 3.049083 0.000000 8 C 4.227755 2.961988 0.000000 9 O 5.035603 4.279949 1.354673 0.000000 10 H 5.891979 4.816510 1.887242 0.976887 0.000000 11 O 4.868794 2.865017 1.210443 2.250043 2.291859 12 H 2.618903 3.204184 2.130218 2.509794 3.429640 13 H 3.380770 3.033619 2.126205 2.604444 3.477039 11 12 13 11 O 0.000000 12 H 3.187413 0.000000 13 H 3.092269 1.730272 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 -0.000663 -0.690241 0.125130 2 6 0 1.282759 0.129681 0.013533 3 6 0 2.543243 -0.704829 -0.098109 4 1 0 3.421510 -0.071668 0.031073 5 1 0 2.551733 -1.511528 0.639716 6 1 0 2.582508 -1.175686 -1.085777 7 8 0 1.319009 1.343467 0.077987 8 6 0 -1.330120 0.022358 -0.022789 9 8 0 -2.329497 -0.892139 -0.013812 10 1 0 -3.169467 -0.397015 -0.073905 11 8 0 -1.538728 1.213352 -0.079267 12 1 0 0.031318 -1.511500 -0.598628 13 1 0 0.004819 -1.191854 1.101656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7542356 1.6308313 1.2947998 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 293.8696399364 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 -0.000663 -0.690241 0.125130 2 C 2 1.9255 1.100 1.282759 0.129681 0.013533 3 C 3 1.9255 1.100 2.543243 -0.704829 -0.098109 4 H 4 1.4430 1.100 3.421510 -0.071668 0.031073 5 H 5 1.4430 1.100 2.551733 -1.511528 0.639716 6 H 6 1.4430 1.100 2.582508 -1.175686 -1.085777 7 O 7 1.7500 1.100 1.319009 1.343467 0.077987 8 C 8 1.9255 1.100 -1.330120 0.022358 -0.022789 9 O 9 1.7500 1.100 -2.329497 -0.892139 -0.013812 10 H 10 1.4430 1.100 -3.169467 -0.397015 -0.073905 11 O 11 1.7500 1.100 -1.538728 1.213352 -0.079267 12 H 12 1.4430 1.100 0.031318 -1.511500 -0.598628 13 H 13 1.4430 1.100 0.004819 -1.191854 1.101656 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 2.98D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000485 0.000101 0.000499 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= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1180. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1189 7. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1180. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 931 357. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.724717934 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000155930 0.005546795 0.000525285 2 6 0.000573122 -0.007428470 0.000346815 3 6 -0.001433995 0.002639718 0.000375384 4 1 -0.000268238 -0.000172963 0.000879180 5 1 0.000617022 -0.001283454 -0.001009727 6 1 0.001182527 0.001585463 -0.000138109 7 8 -0.000591019 0.002167530 -0.000116022 8 6 -0.000845175 -0.007234012 -0.000904218 9 8 0.000284597 0.002064321 0.000155393 10 1 -0.000066010 0.000117771 -0.000056658 11 8 -0.000019255 0.002725202 0.000528272 12 1 0.001088975 0.000456420 -0.000669536 13 1 -0.000366622 -0.001184321 0.000083941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007428470 RMS 0.002137105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933465 RMS 0.000850360 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.19D-04 DEPred=-1.05D-04 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.96D-01 DXMaxT set to 1.82D-01 ITU= -1 1 0 Eigenvalues --- 0.00202 0.00511 0.00517 0.00605 0.02278 Eigenvalues --- 0.03412 0.04651 0.06102 0.07145 0.07389 Eigenvalues --- 0.10892 0.13654 0.15725 0.16000 0.16044 Eigenvalues --- 0.16278 0.22028 0.23285 0.24978 0.24999 Eigenvalues --- 0.25070 0.26717 0.29437 0.30457 0.30597 Eigenvalues --- 0.32187 0.32430 0.32750 0.33615 0.51781 Eigenvalues --- 0.53846 0.97296 0.99587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.60970947D-04. DidBck=T Rises=T En-DIIS coefs: 0.37033 0.62967 Iteration 1 RMS(Cart)= 0.03093247 RMS(Int)= 0.00042717 Iteration 2 RMS(Cart)= 0.00073473 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88572 0.00032 0.00073 -0.00085 -0.00012 2.88560 R2 2.86412 0.00033 0.00045 -0.00045 0.00001 2.86413 R3 2.06950 0.00126 0.00196 -0.00211 -0.00015 2.06935 R4 2.07461 0.00089 0.00203 -0.00245 -0.00042 2.07419 R5 2.86447 0.00019 0.00080 -0.00106 -0.00026 2.86421 R6 2.29797 0.00028 -0.00034 0.00057 0.00023 2.29820 R7 2.06052 0.00091 0.00121 -0.00123 -0.00002 2.06050 R8 2.06596 0.00167 0.00254 -0.00270 -0.00016 2.06580 R9 2.06900 0.00193 0.00282 -0.00293 -0.00011 2.06889 R10 2.55996 0.00006 0.00020 -0.00027 -0.00007 2.55989 R11 2.28741 0.00036 -0.00001 0.00009 0.00008 2.28749 R12 1.84605 0.00010 0.00015 -0.00018 -0.00003 1.84601 A1 2.06876 -0.00040 0.00058 -0.00133 -0.00075 2.06801 A2 1.90690 0.00045 -0.00025 0.00190 0.00165 1.90855 A3 1.88193 -0.00023 0.00059 -0.00227 -0.00168 1.88025 A4 1.88989 0.00022 0.00129 -0.00075 0.00054 1.89042 A5 1.88180 -0.00009 -0.00140 0.00085 -0.00055 1.88125 A6 1.81839 0.00009 -0.00106 0.00203 0.00097 1.81936 A7 1.99179 0.00038 0.00110 -0.00044 0.00060 1.99239 A8 2.16171 -0.00059 0.00075 -0.00078 -0.00009 2.16161 A9 2.12778 0.00031 -0.00066 0.00211 0.00138 2.12917 A10 1.91918 -0.00029 -0.00096 0.00101 0.00005 1.91923 A11 1.94226 -0.00086 -0.00027 -0.00092 -0.00118 1.94108 A12 1.91031 0.00088 0.00079 0.00020 0.00099 1.91130 A13 1.92012 0.00036 0.00103 -0.00138 -0.00035 1.91977 A14 1.90468 -0.00007 0.00028 -0.00023 0.00005 1.90472 A15 1.86627 0.00002 -0.00085 0.00133 0.00049 1.86676 A16 1.90611 0.00019 -0.00007 0.00076 0.00079 1.90689 A17 2.23742 -0.00012 0.00044 -0.00029 0.00025 2.23768 A18 2.13814 0.00007 0.00058 -0.00030 0.00038 2.13852 A19 1.86687 0.00005 -0.00072 0.00113 0.00040 1.86728 D1 -2.94167 0.00075 -0.01109 0.06180 0.05068 -2.89099 D2 0.26520 -0.00098 -0.05524 0.04655 -0.00866 0.25654 D3 -0.76660 0.00115 -0.00906 0.06140 0.05231 -0.71429 D4 2.44027 -0.00058 -0.05322 0.04616 -0.00703 2.43324 D5 1.19944 0.00136 -0.01012 0.06355 0.05340 1.25284 D6 -1.87688 -0.00037 -0.05428 0.04831 -0.00594 -1.88282 D7 3.04550 -0.00100 -0.01873 -0.00387 -0.02260 3.02290 D8 -0.15483 0.00169 0.02176 -0.00051 0.02125 -0.13357 D9 0.86213 -0.00151 -0.01999 -0.00478 -0.02477 0.83736 D10 -2.33820 0.00117 0.02050 -0.00142 0.01908 -2.31911 D11 -1.09554 -0.00168 -0.01870 -0.00719 -0.02589 -1.12143 D12 1.98732 0.00101 0.02180 -0.00383 0.01797 2.00528 D13 -2.94054 -0.00067 -0.01898 -0.01205 -0.03106 -2.97160 D14 -0.80845 -0.00100 -0.01851 -0.01372 -0.03227 -0.84072 D15 1.25051 -0.00094 -0.01922 -0.01251 -0.03176 1.21875 D16 0.13720 0.00098 0.02421 0.00274 0.02699 0.16418 D17 2.26928 0.00065 0.02467 0.00107 0.02578 2.29506 D18 -1.95494 0.00071 0.02397 0.00229 0.02628 -1.92865 D19 3.10212 0.00134 0.01962 0.00131 0.02093 3.12305 D20 0.01526 -0.00116 -0.01811 -0.00181 -0.01993 -0.00467 Item Value Threshold Converged? Maximum Force 0.001933 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.095279 0.001800 NO RMS Displacement 0.030978 0.001200 NO Predicted change in Energy=-2.851348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006307 -0.054412 0.002931 2 6 0 -0.000504 -0.048210 1.529899 3 6 0 1.382470 0.034653 2.144550 4 1 0 1.323100 -0.138353 3.219468 5 1 0 2.062854 -0.688135 1.686632 6 1 0 1.803922 1.028804 1.963845 7 8 0 -1.005848 -0.110121 2.211430 8 6 0 -1.316560 0.197467 -0.716051 9 8 0 -1.083561 0.299953 -2.046555 10 1 0 -1.948309 0.444213 -2.477452 11 8 0 -2.426244 0.286940 -0.240792 12 1 0 0.732293 0.665134 -0.365666 13 1 0 0.376421 -1.028172 -0.328839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526991 0.000000 3 C 2.554048 1.515677 0.000000 4 H 3.481448 2.148184 1.090370 0.000000 5 H 2.741875 2.165990 1.093176 1.788598 0.000000 6 H 2.880186 2.145745 1.094812 1.780460 1.758343 7 O 2.424799 1.216156 2.393636 2.537900 3.166456 8 C 1.515632 2.614700 3.936281 4.750673 4.240002 9 O 2.342316 3.753033 4.870016 5.806473 4.981258 10 H 3.189404 4.482777 5.711806 6.595180 5.891624 11 O 2.456016 3.021902 4.501089 5.119751 4.981740 12 H 1.095053 2.153838 2.668599 3.721268 2.795292 13 H 1.097615 2.134784 2.873915 3.778686 2.649869 6 7 8 9 10 6 H 0.000000 7 O 3.041917 0.000000 8 C 4.196472 2.959949 0.000000 9 O 4.995207 4.278392 1.354634 0.000000 10 H 5.843467 4.814678 1.887465 0.976869 0.000000 11 O 4.827535 2.861568 1.210486 2.250278 2.292554 12 H 2.589839 3.203682 2.130559 2.501214 3.419660 13 H 3.394895 3.034214 2.125631 2.616488 3.491249 11 12 13 11 O 0.000000 12 H 3.183549 0.000000 13 H 3.097128 1.730689 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 -0.001290 -0.689484 0.154115 2 6 0 1.283316 0.128261 0.041050 3 6 0 2.537378 -0.706577 -0.125236 4 1 0 3.420791 -0.075182 -0.026100 5 1 0 2.573091 -1.517093 0.607445 6 1 0 2.538182 -1.171767 -1.116302 7 8 0 1.319097 1.343105 0.084745 8 6 0 -1.328822 0.023569 -0.008226 9 8 0 -2.328102 -0.890880 -0.024295 10 1 0 -3.165990 -0.396489 -0.112574 11 8 0 -1.533674 1.213213 -0.097992 12 1 0 0.032961 -1.519514 -0.559340 13 1 0 -0.001098 -1.178068 1.136991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7358165 1.6337073 1.2978466 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 293.9258237215 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 -0.001290 -0.689484 0.154115 2 C 2 1.9255 1.100 1.283316 0.128261 0.041050 3 C 3 1.9255 1.100 2.537378 -0.706577 -0.125236 4 H 4 1.4430 1.100 3.420791 -0.075182 -0.026100 5 H 5 1.4430 1.100 2.573091 -1.517093 0.607445 6 H 6 1.4430 1.100 2.538182 -1.171767 -1.116302 7 O 7 1.7500 1.100 1.319097 1.343105 0.084745 8 C 8 1.9255 1.100 -1.328822 0.023569 -0.008226 9 O 9 1.7500 1.100 -2.328102 -0.890880 -0.024295 10 H 10 1.4430 1.100 -3.165990 -0.396489 -0.112574 11 O 11 1.7500 1.100 -1.533674 1.213213 -0.097992 12 H 12 1.4430 1.100 0.032961 -1.519514 -0.559340 13 H 13 1.4430 1.100 -0.001098 -1.178068 1.136991 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 2.96D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000270 -0.000310 0.000421 Ang= 0.07 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= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1223. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 974 109. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1223. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 936 356. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.725010840 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000340754 0.001218092 0.000434878 2 6 -0.000100095 0.000852701 0.000507019 3 6 -0.001479616 -0.000165101 0.000429927 4 1 -0.000174696 -0.000244608 0.000933078 5 1 0.001054043 -0.001260953 -0.000847847 6 1 0.000647850 0.001617973 -0.000393614 7 8 -0.000009002 -0.000636922 -0.000215372 8 6 -0.000480094 -0.001375948 -0.000305704 9 8 0.000199079 0.000346563 0.000121901 10 1 -0.000080475 0.000062768 -0.000008575 11 8 -0.000131624 0.000522300 0.000204473 12 1 0.000778445 0.000445836 -0.000512973 13 1 0.000116937 -0.001382700 -0.000347190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617973 RMS 0.000699050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842501 RMS 0.000498508 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.93D-04 DEPred=-2.85D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.0600D-01 3.9341D-01 Trust test= 1.03D+00 RLast= 1.31D-01 DXMaxT set to 3.06D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00069 0.00511 0.00517 0.01251 0.02285 Eigenvalues --- 0.03517 0.04415 0.06070 0.07147 0.07386 Eigenvalues --- 0.10916 0.13762 0.15932 0.16040 0.16052 Eigenvalues --- 0.16276 0.21943 0.24723 0.25004 0.25006 Eigenvalues --- 0.25364 0.29426 0.30440 0.30470 0.32181 Eigenvalues --- 0.32422 0.32762 0.33544 0.44118 0.51808 Eigenvalues --- 0.53843 0.97436 0.99591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.29068852D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.83174 -1.16826 Iteration 1 RMS(Cart)= 0.11827380 RMS(Int)= 0.02067329 Iteration 2 RMS(Cart)= 0.02665557 RMS(Int)= 0.00055829 Iteration 3 RMS(Cart)= 0.00043514 RMS(Int)= 0.00043960 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00043960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88560 0.00042 -0.00159 -0.00055 -0.00214 2.88346 R2 2.86413 0.00034 -0.00083 -0.00051 -0.00134 2.86279 R3 2.06935 0.00099 -0.00393 -0.00408 -0.00801 2.06134 R4 2.07419 0.00137 -0.00460 -0.00294 -0.00754 2.06665 R5 2.86421 0.00008 -0.00200 -0.00234 -0.00434 2.85987 R6 2.29820 -0.00008 0.00109 0.00066 0.00175 2.29995 R7 2.06050 0.00097 -0.00229 -0.00162 -0.00391 2.05659 R8 2.06580 0.00184 -0.00503 -0.00368 -0.00871 2.05709 R9 2.06889 0.00178 -0.00545 -0.00463 -0.01007 2.05882 R10 2.55989 -0.00005 -0.00051 -0.00091 -0.00142 2.55846 R11 2.28749 0.00024 0.00018 0.00028 0.00046 2.28794 R12 1.84601 0.00008 -0.00034 -0.00047 -0.00081 1.84520 A1 2.06801 -0.00051 -0.00257 -0.00468 -0.00728 2.06073 A2 1.90855 0.00036 0.00376 0.00707 0.01085 1.91940 A3 1.88025 0.00006 -0.00446 -0.00509 -0.00959 1.87066 A4 1.89042 0.00014 -0.00131 0.00021 -0.00109 1.88934 A5 1.88125 0.00001 0.00149 -0.00119 0.00021 1.88146 A6 1.81936 -0.00001 0.00392 0.00473 0.00867 1.82802 A7 1.99239 0.00037 -0.00085 0.00085 -0.00132 1.99107 A8 2.16161 -0.00043 -0.00158 -0.00437 -0.00725 2.15436 A9 2.12917 0.00006 0.00399 0.00293 0.00558 2.13475 A10 1.91923 -0.00014 0.00187 0.00328 0.00515 1.92438 A11 1.94108 -0.00016 -0.00187 -0.00197 -0.00384 1.93724 A12 1.91130 -0.00004 0.00051 -0.00119 -0.00068 1.91061 A13 1.91977 0.00011 -0.00260 -0.00290 -0.00550 1.91427 A14 1.90472 0.00016 -0.00042 0.00065 0.00022 1.90495 A15 1.86676 0.00009 0.00255 0.00211 0.00466 1.87141 A16 1.90689 -0.00007 0.00170 0.00069 0.00119 1.90809 A17 2.23768 -0.00002 -0.00031 -0.00077 -0.00228 2.23540 A18 2.13852 0.00010 -0.00031 0.00094 -0.00057 2.13794 A19 1.86728 -0.00004 0.00215 0.00086 0.00301 1.87029 D1 -2.89099 -0.00011 0.12193 0.08563 0.20777 -2.68322 D2 0.25654 0.00014 0.08517 0.19854 0.28358 0.54012 D3 -0.71429 -0.00001 0.12144 0.08855 0.21016 -0.50412 D4 2.43324 0.00025 0.08468 0.20146 0.28597 2.71922 D5 1.25284 0.00019 0.12558 0.09495 0.22066 1.47350 D6 -1.88282 0.00045 0.08882 0.20785 0.29647 -1.58635 D7 3.02290 -0.00012 -0.01045 -0.03873 -0.04915 2.97375 D8 -0.13357 0.00041 0.00212 0.02675 0.02884 -0.10473 D9 0.83736 -0.00034 -0.01245 -0.04502 -0.05744 0.77993 D10 -2.31911 0.00020 0.00013 0.02046 0.02056 -2.29856 D11 -1.12143 -0.00040 -0.01708 -0.05001 -0.06706 -1.18848 D12 2.00528 0.00014 -0.00450 0.01547 0.01094 2.01622 D13 -2.97160 0.00018 -0.02691 0.04765 0.02088 -2.95072 D14 -0.84072 0.00011 -0.03018 0.04490 0.01486 -0.82586 D15 1.21875 0.00009 -0.02786 0.04556 0.01784 1.23659 D16 0.16418 -0.00007 0.00905 -0.06294 -0.05402 0.11016 D17 2.29506 -0.00014 0.00578 -0.06568 -0.06004 2.23502 D18 -1.92865 -0.00016 0.00810 -0.06503 -0.05707 -1.98572 D19 3.12305 0.00030 0.00547 0.03301 0.03850 -3.12164 D20 -0.00467 -0.00020 -0.00625 -0.02800 -0.03427 -0.03894 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.447893 0.001800 NO RMS Displacement 0.141399 0.001200 NO Predicted change in Energy=-1.377797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015515 -0.161448 0.004269 2 6 0 -0.001791 -0.121659 1.529548 3 6 0 1.367713 0.114352 2.128773 4 1 0 1.344091 -0.059275 3.202877 5 1 0 2.111622 -0.533812 1.668925 6 1 0 1.674559 1.142485 1.939679 7 8 0 -0.981815 -0.347135 2.215117 8 6 0 -1.299581 0.212908 -0.707086 9 8 0 -1.060078 0.324323 -2.034948 10 1 0 -1.900818 0.583415 -2.458578 11 8 0 -2.380558 0.455153 -0.218551 12 1 0 0.788322 0.460441 -0.391930 13 1 0 0.247576 -1.179986 -0.294698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525860 0.000000 3 C 2.550079 1.513378 0.000000 4 H 3.477077 2.148329 1.088303 0.000000 5 H 2.726618 2.157733 1.088567 1.779690 0.000000 6 H 2.881389 2.139256 1.089481 1.774571 1.753369 7 O 2.419930 1.217083 2.395977 2.543299 3.146828 8 C 1.514923 2.607436 3.894389 4.727673 4.223662 9 O 2.342113 3.744931 4.824400 5.775984 4.951238 10 H 3.189797 4.473096 5.652177 6.557024 5.863800 11 O 2.454236 3.007839 4.435720 5.083681 4.971951 12 H 1.090813 2.157591 2.609486 3.674455 2.643253 13 H 1.093626 2.123702 2.967023 3.832932 2.783527 6 7 8 9 10 6 H 0.000000 7 O 3.057966 0.000000 8 C 4.088396 2.992305 0.000000 9 O 4.893393 4.303491 1.353881 0.000000 10 H 5.695661 4.853238 1.888515 0.976440 0.000000 11 O 4.644820 2.919398 1.210728 2.249463 2.294412 12 H 2.585924 3.253038 2.126014 2.476817 3.393764 13 H 3.524570 2.916198 2.122242 2.646012 3.522436 11 12 13 11 O 0.000000 12 H 3.173624 0.000000 13 H 3.096218 1.729989 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 -0.009182 -0.666047 0.265092 2 6 0 1.280775 0.124037 0.065026 3 6 0 2.484826 -0.732259 -0.262587 4 1 0 3.395975 -0.140169 -0.202262 5 1 0 2.554564 -1.582307 0.413825 6 1 0 2.383561 -1.130386 -1.271650 7 8 0 1.364941 1.325724 0.238679 8 6 0 -1.324258 0.036115 -0.004234 9 8 0 -2.329348 -0.870659 0.019213 10 1 0 -3.156261 -0.389251 -0.175455 11 8 0 -1.506680 1.202525 -0.272693 12 1 0 0.017898 -1.580344 -0.329216 13 1 0 -0.020008 -1.009341 1.303383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6243314 1.6348619 1.3162048 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 294.0799299943 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 -0.009182 -0.666047 0.265092 2 C 2 1.9255 1.100 1.280775 0.124037 0.065026 3 C 3 1.9255 1.100 2.484826 -0.732259 -0.262587 4 H 4 1.4430 1.100 3.395975 -0.140169 -0.202262 5 H 5 1.4430 1.100 2.554564 -1.582307 0.413825 6 H 6 1.4430 1.100 2.383561 -1.130386 -1.271650 7 O 7 1.7500 1.100 1.364941 1.325724 0.238679 8 C 8 1.9255 1.100 -1.324258 0.036115 -0.004234 9 O 9 1.7500 1.100 -2.329348 -0.870659 0.019213 10 H 10 1.4430 1.100 -3.156261 -0.389251 -0.175455 11 O 11 1.7500 1.100 -1.506680 1.202525 -0.272693 12 H 12 1.4430 1.100 0.017898 -1.580344 -0.329216 13 H 13 1.4430 1.100 -0.020008 -1.009341 1.303383 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.13D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 0.004156 -0.001329 0.005908 Ang= 0.84 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 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1208 54. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 951 302. Error on total polarization charges = 0.00440 SCF Done: E(RB3LYP) = -381.724936882 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.002548630 0.001753609 0.000949721 2 6 0.000709114 -0.006696091 0.001430258 3 6 -0.004721408 0.000980437 0.002693938 4 1 -0.000618415 -0.000404510 0.002467250 5 1 0.003120287 -0.002824922 -0.002836517 6 1 0.002199727 0.004940720 -0.001167686 7 8 -0.000391606 0.002007583 -0.001581789 8 6 0.000693896 0.008267122 -0.000127275 9 8 0.000110530 -0.002688643 -0.000259218 10 1 -0.000493026 0.000033005 0.000013532 11 8 -0.000740051 -0.002792893 0.000823511 12 1 0.001697547 0.001550519 -0.001861244 13 1 0.000982033 -0.004125936 -0.000544481 ------------------------------------------------------------------- Cartesian Forces: Max 0.008267122 RMS 0.002633703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005484678 RMS 0.001751786 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 1 2 3 5 4 DE= 7.40D-05 DEPred=-1.38D-04 R=-5.37D-01 Trust test=-5.37D-01 RLast= 6.42D-01 DXMaxT set to 1.53D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00516 0.00518 0.02277 0.03079 Eigenvalues --- 0.04096 0.04644 0.06176 0.07151 0.07396 Eigenvalues --- 0.10823 0.14051 0.15939 0.16017 0.16041 Eigenvalues --- 0.16464 0.22461 0.24759 0.24972 0.25115 Eigenvalues --- 0.26001 0.29409 0.30453 0.30500 0.32210 Eigenvalues --- 0.32411 0.32759 0.33572 0.44489 0.51834 Eigenvalues --- 0.53837 0.97410 0.99568 RFO step: Lambda=-4.09466342D-04 EMin= 4.57394978D-04 Quartic linear search produced a step of -0.53746. Iteration 1 RMS(Cart)= 0.04771331 RMS(Int)= 0.00090685 Iteration 2 RMS(Cart)= 0.00135838 RMS(Int)= 0.00011264 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00011264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88346 0.00095 0.00115 0.00075 0.00190 2.88536 R2 2.86279 0.00085 0.00072 0.00080 0.00152 2.86431 R3 2.06134 0.00281 0.00431 -0.00065 0.00365 2.06499 R4 2.06665 0.00423 0.00405 0.00225 0.00630 2.07295 R5 2.85987 0.00087 0.00234 -0.00189 0.00044 2.86031 R6 2.29995 -0.00095 -0.00094 0.00073 -0.00021 2.29974 R7 2.05659 0.00251 0.00210 0.00181 0.00391 2.06051 R8 2.05709 0.00502 0.00468 0.00318 0.00786 2.06495 R9 2.05882 0.00548 0.00541 0.00256 0.00797 2.06680 R10 2.55846 -0.00005 0.00076 -0.00112 -0.00036 2.55811 R11 2.28794 0.00044 -0.00025 0.00062 0.00038 2.28832 R12 1.84520 0.00043 0.00044 -0.00020 0.00024 1.84544 A1 2.06073 -0.00312 0.00392 -0.01184 -0.00793 2.05280 A2 1.91940 0.00214 -0.00583 0.01530 0.00947 1.92887 A3 1.87066 -0.00005 0.00515 -0.00954 -0.00439 1.86627 A4 1.88934 0.00012 0.00058 0.00084 0.00143 1.89077 A5 1.88146 0.00142 -0.00011 -0.00060 -0.00072 1.88074 A6 1.82802 -0.00023 -0.00466 0.00767 0.00301 1.83103 A7 1.99107 0.00278 0.00071 0.00437 0.00543 1.99650 A8 2.15436 -0.00283 0.00390 -0.00970 -0.00547 2.14889 A9 2.13475 0.00017 -0.00300 0.00436 0.00173 2.13647 A10 1.92438 -0.00061 -0.00277 0.00223 -0.00054 1.92385 A11 1.93724 -0.00093 0.00207 -0.00555 -0.00348 1.93375 A12 1.91061 0.00095 0.00037 0.00104 0.00141 1.91202 A13 1.91427 0.00079 0.00295 -0.00198 0.00097 1.91524 A14 1.90495 0.00017 -0.00012 0.00230 0.00218 1.90713 A15 1.87141 -0.00034 -0.00250 0.00207 -0.00044 1.87098 A16 1.90809 0.00070 -0.00064 0.00167 0.00122 1.90931 A17 2.23540 -0.00137 0.00122 -0.00304 -0.00162 2.23377 A18 2.13794 0.00083 0.00031 0.00152 0.00201 2.13996 A19 1.87029 -0.00044 -0.00162 0.00075 -0.00087 1.86942 D1 -2.68322 0.00105 -0.11167 0.20473 0.09294 -2.59028 D2 0.54012 -0.00060 -0.15241 0.21761 0.06532 0.60544 D3 -0.50412 0.00061 -0.11295 0.21007 0.09700 -0.40713 D4 2.71922 -0.00104 -0.15370 0.22296 0.06937 2.78859 D5 1.47350 0.00137 -0.11860 0.22157 0.10286 1.57636 D6 -1.58635 -0.00028 -0.15934 0.23446 0.07524 -1.51111 D7 2.97375 0.00230 0.02642 0.00993 0.03632 3.01007 D8 -0.10473 -0.00072 -0.01550 0.00710 -0.00838 -0.11312 D9 0.77993 0.00170 0.03087 -0.00261 0.02824 0.80816 D10 -2.29856 -0.00132 -0.01105 -0.00544 -0.01647 -2.31502 D11 -1.18848 0.00121 0.03604 -0.01162 0.02440 -1.16408 D12 2.01622 -0.00181 -0.00588 -0.01445 -0.02030 1.99592 D13 -2.95072 -0.00061 -0.01122 -0.00530 -0.01663 -2.96735 D14 -0.82586 -0.00065 -0.00799 -0.01001 -0.01811 -0.84397 D15 1.23659 -0.00105 -0.00959 -0.01018 -0.01988 1.21671 D16 0.11016 0.00086 0.02904 -0.01876 0.01039 0.12055 D17 2.23502 0.00082 0.03227 -0.02347 0.00891 2.24393 D18 -1.98572 0.00042 0.03067 -0.02365 0.00714 -1.97858 D19 -3.12164 -0.00143 -0.02069 0.00107 -0.01968 -3.14132 D20 -0.03894 0.00129 0.01842 0.00351 0.02199 -0.01695 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.135309 0.001800 NO RMS Displacement 0.047890 0.001200 NO Predicted change in Energy=-2.973561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010843 -0.189215 -0.002413 2 6 0 0.004989 -0.163047 1.524144 3 6 0 1.359279 0.136420 2.130150 4 1 0 1.336467 -0.033830 3.206907 5 1 0 2.134119 -0.485027 1.674657 6 1 0 1.624983 1.179282 1.935156 7 8 0 -0.971606 -0.418738 2.203779 8 6 0 -1.284182 0.246879 -0.699451 9 8 0 -1.064451 0.319028 -2.033242 10 1 0 -1.902346 0.601762 -2.447582 11 8 0 -2.351902 0.520851 -0.198192 12 1 0 0.819065 0.397278 -0.404126 13 1 0 0.200155 -1.221882 -0.306387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526864 0.000000 3 C 2.555601 1.513612 0.000000 4 H 3.484126 2.149703 1.090373 0.000000 5 H 2.738783 2.158592 1.092725 1.785390 0.000000 6 H 2.881473 2.143632 1.093701 1.781076 1.759830 7 O 2.417236 1.216971 2.397216 2.545903 3.151173 8 C 1.515728 2.602764 3.873852 4.712350 4.225738 9 O 2.343643 3.745810 4.820958 5.774780 4.962446 10 H 3.190968 4.471853 5.640068 6.547300 5.870861 11 O 2.454196 2.998182 4.397934 5.050390 4.964245 12 H 1.092747 2.166774 2.604310 3.673299 2.613268 13 H 1.096960 2.123692 3.020805 3.878906 2.864910 6 7 8 9 10 6 H 0.000000 7 O 3.060735 0.000000 8 C 4.034077 2.994911 0.000000 9 O 4.870449 4.301774 1.353692 0.000000 10 H 5.655437 4.852098 1.887864 0.976567 0.000000 11 O 4.560737 2.925322 1.210928 2.250703 2.295300 12 H 2.594856 3.267040 2.129198 2.491540 3.409340 13 H 3.580537 2.884267 2.124857 2.637358 3.511538 11 12 13 11 O 0.000000 12 H 3.180049 0.000000 13 H 3.092219 1.736169 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 -0.013986 -0.667528 0.291853 2 6 0 1.280898 0.116492 0.092101 3 6 0 2.469153 -0.730942 -0.309060 4 1 0 3.385493 -0.141887 -0.261655 5 1 0 2.558720 -1.605507 0.339909 6 1 0 2.328718 -1.098492 -1.329534 7 8 0 1.371625 1.313155 0.294051 8 6 0 -1.317775 0.035630 -0.029292 9 8 0 -2.337277 -0.851839 0.044848 10 1 0 -3.157297 -0.365794 -0.167309 11 8 0 -1.483807 1.196610 -0.330796 12 1 0 0.016767 -1.606396 -0.266427 13 1 0 -0.046459 -0.967246 1.346574 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5931412 1.6339177 1.3263376 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 294.0755657448 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 -0.013986 -0.667528 0.291853 2 C 2 1.9255 1.100 1.280898 0.116492 0.092101 3 C 3 1.9255 1.100 2.469153 -0.730942 -0.309060 4 H 4 1.4430 1.100 3.385493 -0.141887 -0.261655 5 H 5 1.4430 1.100 2.558720 -1.605507 0.339909 6 H 6 1.4430 1.100 2.328718 -1.098492 -1.329534 7 O 7 1.7500 1.100 1.371625 1.313155 0.294051 8 C 8 1.9255 1.100 -1.317775 0.035630 -0.029292 9 O 9 1.7500 1.100 -2.337277 -0.851839 0.044848 10 H 10 1.4430 1.100 -3.157297 -0.365794 -0.167309 11 O 11 1.7500 1.100 -1.483807 1.196610 -0.330796 12 H 12 1.4430 1.100 0.016767 -1.606396 -0.266427 13 H 13 1.4430 1.100 -0.046459 -0.967246 1.346574 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.16D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999955 0.004283 -0.001546 0.008354 Ang= 1.09 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000123 -0.000093 0.002447 Ang= -0.28 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= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 531. Iteration 1 A*A^-1 deviation from orthogonality is 1.13D-15 for 1189 155. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 949 296. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.725465292 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000748503 0.000833754 0.000559033 2 6 0.001033254 -0.001687826 0.001140424 3 6 -0.002647769 -0.000160520 0.002163316 4 1 -0.000328141 -0.000106373 0.001094980 5 1 0.001627989 -0.001073799 -0.001433572 6 1 0.000994269 0.002259056 -0.000824837 7 8 -0.000274599 0.000505932 -0.001601014 8 6 -0.000656089 0.001968133 -0.000613086 9 8 0.000200679 -0.000883635 0.000320991 10 1 -0.000348738 0.000120858 -0.000037216 11 8 0.000329158 -0.000557323 0.000761607 12 1 0.000826593 0.000754987 -0.000826569 13 1 -0.000008103 -0.001973243 -0.000704057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647769 RMS 0.001114141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003013519 RMS 0.001057479 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 5 4 6 DE= -4.54D-04 DEPred=-2.97D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-01 DXNew= 2.5732D-01 2.4882D+00 Trust test= 1.53D+00 RLast= 8.29D-01 DXMaxT set to 2.57D-01 ITU= 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00518 0.00576 0.02278 0.03289 Eigenvalues --- 0.04215 0.04696 0.06395 0.07208 0.07534 Eigenvalues --- 0.10840 0.14060 0.15941 0.16013 0.16034 Eigenvalues --- 0.16489 0.22959 0.24854 0.24998 0.25113 Eigenvalues --- 0.29403 0.30424 0.30476 0.32171 0.32388 Eigenvalues --- 0.32758 0.33457 0.37248 0.46675 0.52066 Eigenvalues --- 0.54155 0.97889 0.99815 RFO step: Lambda=-2.59074261D-04 EMin= 2.94698818D-05 Quartic linear search produced a step of 0.30910. Iteration 1 RMS(Cart)= 0.11565690 RMS(Int)= 0.03265151 Iteration 2 RMS(Cart)= 0.05167547 RMS(Int)= 0.00093801 Iteration 3 RMS(Cart)= 0.00121027 RMS(Int)= 0.00015527 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00015527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88536 0.00054 -0.00007 0.00157 0.00149 2.88685 R2 2.86431 0.00038 0.00006 0.00130 0.00135 2.86566 R3 2.06499 0.00133 -0.00135 0.00106 -0.00029 2.06471 R4 2.07295 0.00205 -0.00038 0.00471 0.00433 2.07728 R5 2.86031 0.00028 -0.00121 -0.00175 -0.00296 2.85736 R6 2.29974 -0.00078 0.00048 0.00040 0.00087 2.30061 R7 2.06051 0.00110 0.00000 0.00310 0.00311 2.06361 R8 2.06495 0.00236 -0.00026 0.00613 0.00586 2.07081 R9 2.06680 0.00255 -0.00065 0.00558 0.00494 2.07173 R10 2.55811 -0.00034 -0.00055 -0.00149 -0.00204 2.55607 R11 2.28832 -0.00010 0.00026 0.00050 0.00076 2.28908 R12 1.84544 0.00035 -0.00018 0.00013 -0.00005 1.84540 A1 2.05280 -0.00296 -0.00470 -0.01843 -0.02330 2.02951 A2 1.92887 0.00146 0.00628 0.01857 0.02496 1.95383 A3 1.86627 0.00075 -0.00432 -0.00732 -0.01200 1.85427 A4 1.89077 0.00059 0.00011 0.00247 0.00273 1.89350 A5 1.88074 0.00061 -0.00016 -0.00229 -0.00290 1.87784 A6 1.83103 -0.00019 0.00361 0.00934 0.01299 1.84402 A7 1.99650 0.00282 0.00127 0.00949 0.01050 2.00700 A8 2.14889 -0.00301 -0.00393 -0.01514 -0.01931 2.12958 A9 2.13647 0.00022 0.00226 0.00478 0.00675 2.14322 A10 1.92385 -0.00022 0.00143 0.00226 0.00368 1.92753 A11 1.93375 -0.00030 -0.00226 -0.00561 -0.00788 1.92588 A12 1.91202 0.00025 0.00022 0.00020 0.00041 1.91243 A13 1.91524 0.00045 -0.00140 -0.00030 -0.00170 1.91354 A14 1.90713 0.00018 0.00074 0.00338 0.00411 1.91123 A15 1.87098 -0.00035 0.00130 0.00012 0.00142 1.87239 A16 1.90931 0.00064 0.00075 0.00259 0.00320 1.91250 A17 2.23377 -0.00137 -0.00121 -0.00544 -0.00678 2.22699 A18 2.13996 0.00074 0.00044 0.00261 0.00291 2.14287 A19 1.86942 -0.00022 0.00066 0.00045 0.00111 1.87053 D1 -2.59028 0.00037 0.09295 0.17070 0.26403 -2.32625 D2 0.60544 -0.00028 0.10784 0.18813 0.29599 0.90143 D3 -0.40713 0.00007 0.09494 0.17570 0.27079 -0.13634 D4 2.78859 -0.00058 0.10984 0.19314 0.30275 3.09134 D5 1.57636 0.00097 0.10000 0.19195 0.29197 1.86833 D6 -1.51111 0.00032 0.11489 0.20938 0.32394 -1.18717 D7 3.01007 0.00078 -0.00397 0.01835 0.01435 3.02442 D8 -0.11312 0.00012 0.00632 0.03284 0.03908 -0.07404 D9 0.80816 0.00059 -0.00903 0.00514 -0.00387 0.80430 D10 -2.31502 -0.00007 0.00127 0.01963 0.02086 -2.29416 D11 -1.16408 0.00022 -0.01318 -0.00578 -0.01887 -1.18295 D12 1.99592 -0.00044 -0.00289 0.00872 0.00586 2.00178 D13 -2.96735 -0.00032 0.00131 -0.00728 -0.00578 -2.97313 D14 -0.84397 -0.00011 -0.00100 -0.00987 -0.01070 -0.85467 D15 1.21671 -0.00057 -0.00063 -0.01299 -0.01345 1.20325 D16 0.12055 0.00021 -0.01349 -0.02527 -0.03892 0.08162 D17 2.24393 0.00042 -0.01580 -0.02786 -0.04385 2.20009 D18 -1.97858 -0.00004 -0.01543 -0.03099 -0.04660 -2.02518 D19 -3.14132 -0.00030 0.00582 0.00976 0.01565 -3.12567 D20 -0.01695 0.00029 -0.00380 -0.00390 -0.00778 -0.02473 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.502094 0.001800 NO RMS Displacement 0.165071 0.001200 NO Predicted change in Energy=-3.874187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009415 -0.301034 -0.013717 2 6 0 0.019615 -0.264157 1.513216 3 6 0 1.318703 0.221004 2.115940 4 1 0 1.322366 0.058231 3.195750 5 1 0 2.168046 -0.301714 1.661826 6 1 0 1.444274 1.289759 1.906427 7 8 0 -0.903422 -0.684435 2.186648 8 6 0 -1.237314 0.292753 -0.676500 9 8 0 -1.058247 0.324513 -2.016833 10 1 0 -1.859773 0.724757 -2.405416 11 8 0 -2.230003 0.729562 -0.136978 12 1 0 0.878380 0.162601 -0.450327 13 1 0 0.040516 -1.362079 -0.296637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527655 0.000000 3 C 2.563564 1.512047 0.000000 4 H 3.493336 2.152212 1.092016 0.000000 5 H 2.747504 2.153892 1.095827 1.788200 0.000000 6 H 2.886311 2.144510 1.096313 1.787143 1.765351 7 O 2.405795 1.217432 2.400554 2.554207 3.139399 8 C 1.516443 2.585512 3.786303 4.647718 4.173444 9 O 2.346025 3.737588 4.768692 5.736659 4.932916 10 H 3.193164 4.457098 5.549697 6.476367 5.815447 11 O 2.451191 2.961655 4.234098 4.917021 4.862311 12 H 1.092596 2.185201 2.604424 3.674493 2.517939 13 H 1.099251 2.116941 3.156017 3.982109 3.079989 6 7 8 9 10 6 H 0.000000 7 O 3.080202 0.000000 8 C 3.854406 3.043681 0.000000 9 O 4.752503 4.325644 1.352615 0.000000 10 H 5.461496 4.897701 1.887653 0.976543 0.000000 11 O 4.241419 3.026292 1.211329 2.251873 2.298456 12 H 2.673015 3.293315 2.131726 2.496133 3.411140 13 H 3.722402 2.741701 2.124997 2.647819 3.523199 11 12 13 11 O 0.000000 12 H 3.175166 0.000000 13 H 3.091231 1.746507 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 -0.033065 -0.641930 0.406025 2 6 0 1.276507 0.097082 0.136560 3 6 0 2.375048 -0.748933 -0.466561 4 1 0 3.319782 -0.201243 -0.470108 5 1 0 2.491733 -1.680836 0.098044 6 1 0 2.106360 -1.021982 -1.493767 7 8 0 1.444942 1.255167 0.472134 8 6 0 -1.301913 0.052400 -0.049529 9 8 0 -2.357526 -0.776444 0.118595 10 1 0 -3.150084 -0.301811 -0.197968 11 8 0 -1.405803 1.155681 -0.538708 12 1 0 -0.023839 -1.653185 -0.007549 13 1 0 -0.096317 -0.767882 1.496203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4386879 1.6231460 1.3721760 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 294.2208365404 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 -0.033065 -0.641930 0.406025 2 C 2 1.9255 1.100 1.276507 0.097082 0.136560 3 C 3 1.9255 1.100 2.375048 -0.748933 -0.466561 4 H 4 1.4430 1.100 3.319782 -0.201243 -0.470108 5 H 5 1.4430 1.100 2.491733 -1.680836 0.098044 6 H 6 1.4430 1.100 2.106360 -1.021982 -1.493767 7 O 7 1.7500 1.100 1.444942 1.255167 0.472134 8 C 8 1.9255 1.100 -1.301913 0.052400 -0.049529 9 O 9 1.7500 1.100 -2.357526 -0.776444 0.118595 10 H 10 1.4430 1.100 -3.150084 -0.301811 -0.197968 11 O 11 1.7500 1.100 -1.405803 1.155681 -0.538708 12 H 12 1.4430 1.100 -0.023839 -1.653185 -0.007549 13 H 13 1.4430 1.100 -0.096317 -0.767882 1.496203 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.35D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999907 0.005201 -0.002137 0.012434 Ang= 1.56 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= 4363308. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 1166. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1188 1099. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1187. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1176 1174. Error on total polarization charges = 0.00437 SCF Done: E(RB3LYP) = -381.725621260 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.001951362 -0.003155584 -0.000073620 2 6 0.004004203 -0.003613531 0.000966608 3 6 -0.001957070 0.000502769 0.002655940 4 1 -0.000404855 0.000393035 0.000085006 5 1 0.000308262 0.000249883 -0.000619479 6 1 0.000901566 0.000763424 -0.000519159 7 8 -0.001176826 0.002330611 -0.002023085 8 6 0.001320576 0.004858990 -0.001316583 9 8 -0.000564569 -0.001615262 0.000604415 10 1 -0.000392047 0.000134768 -0.000117651 11 8 -0.000075903 -0.001893712 0.001385628 12 1 0.000266014 0.001046436 -0.000024065 13 1 -0.000277990 -0.000001826 -0.001003955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858990 RMS 0.001654089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591085 RMS 0.001433244 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 6 7 DE= -1.56D-04 DEPred=-3.87D-04 R= 4.03D-01 Trust test= 4.03D-01 RLast= 7.24D-01 DXMaxT set to 2.57D-01 ITU= 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00454 0.00535 0.02264 0.02892 Eigenvalues --- 0.03636 0.04446 0.06410 0.07190 0.07405 Eigenvalues --- 0.09748 0.11926 0.14148 0.15942 0.16026 Eigenvalues --- 0.16265 0.16513 0.23239 0.24915 0.24997 Eigenvalues --- 0.25155 0.29435 0.30456 0.30476 0.32174 Eigenvalues --- 0.32437 0.32784 0.33503 0.42945 0.51813 Eigenvalues --- 0.53954 0.97356 0.99748 RFO step: Lambda=-1.17717134D-03 EMin= 7.45540668D-04 Quartic linear search produced a step of -0.23451. Iteration 1 RMS(Cart)= 0.08508125 RMS(Int)= 0.00263365 Iteration 2 RMS(Cart)= 0.00368208 RMS(Int)= 0.00031560 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00031557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88685 0.00060 -0.00035 0.01273 0.01238 2.89923 R2 2.86566 0.00010 -0.00032 0.00880 0.00849 2.87415 R3 2.06471 0.00067 0.00007 0.02465 0.02472 2.08942 R4 2.07728 0.00025 -0.00102 0.03565 0.03464 2.11192 R5 2.85736 0.00026 0.00069 0.00237 0.00306 2.86042 R6 2.30061 -0.00103 -0.00020 -0.00223 -0.00243 2.29818 R7 2.06361 0.00002 -0.00073 0.02220 0.02148 2.08509 R8 2.07081 0.00038 -0.00137 0.04604 0.04467 2.11548 R9 2.07173 0.00095 -0.00116 0.04688 0.04572 2.11745 R10 2.55607 -0.00064 0.00048 -0.00316 -0.00268 2.55339 R11 2.28908 -0.00001 -0.00018 0.00120 0.00102 2.29010 R12 1.84540 0.00042 0.00001 0.00265 0.00266 1.84806 A1 2.02951 -0.00459 0.00546 -0.06297 -0.05774 1.97176 A2 1.95383 0.00122 -0.00585 0.04434 0.03855 1.99238 A3 1.85427 0.00213 0.00281 0.00253 0.00401 1.85828 A4 1.89350 0.00132 -0.00064 0.01629 0.01622 1.90972 A5 1.87784 0.00053 0.00068 -0.01612 -0.01610 1.86174 A6 1.84402 -0.00026 -0.00305 0.02049 0.01714 1.86116 A7 2.00700 0.00456 -0.00246 0.04370 0.04107 2.04807 A8 2.12958 -0.00427 0.00453 -0.04646 -0.04212 2.08746 A9 2.14322 -0.00014 -0.00158 0.00498 0.00326 2.14648 A10 1.92753 -0.00022 -0.00086 -0.00395 -0.00482 1.92271 A11 1.92588 -0.00016 0.00185 -0.01119 -0.00937 1.91651 A12 1.91243 0.00068 -0.00010 0.00033 0.00021 1.91264 A13 1.91354 0.00051 0.00040 0.01166 0.01205 1.92559 A14 1.91123 -0.00011 -0.00096 0.01272 0.01176 1.92299 A15 1.87239 -0.00071 -0.00033 -0.00949 -0.00988 1.86252 A16 1.91250 0.00167 -0.00075 0.00819 0.00744 1.91994 A17 2.22699 -0.00267 0.00159 -0.01934 -0.01775 2.20924 A18 2.14287 0.00107 -0.00068 0.01045 0.00976 2.15263 A19 1.87053 -0.00010 -0.00026 -0.00308 -0.00334 1.86719 D1 -2.32625 0.00097 -0.06192 0.00308 -0.05885 -2.38511 D2 0.90143 -0.00095 -0.06941 -0.02567 -0.09449 0.80694 D3 -0.13634 0.00002 -0.06350 0.01219 -0.05199 -0.18833 D4 3.09134 -0.00190 -0.07100 -0.01656 -0.08763 3.00371 D5 1.86833 0.00156 -0.06847 0.06058 -0.00809 1.86024 D6 -1.18717 -0.00036 -0.07597 0.03184 -0.04373 -1.23090 D7 3.02442 0.00076 -0.00337 0.07637 0.07264 3.09706 D8 -0.07404 -0.00111 -0.00916 0.09427 0.08470 0.01066 D9 0.80430 0.00159 0.00091 0.05146 0.05231 0.85660 D10 -2.29416 -0.00029 -0.00489 0.06936 0.06436 -2.22979 D11 -1.18295 0.00097 0.00442 0.02769 0.03261 -1.15034 D12 2.00178 -0.00090 -0.00138 0.04560 0.04466 2.04645 D13 -2.97313 -0.00113 0.00136 -0.04149 -0.04043 -3.01357 D14 -0.85467 -0.00074 0.00251 -0.03688 -0.03468 -0.88934 D15 1.20325 -0.00129 0.00315 -0.05499 -0.05210 1.15115 D16 0.08162 0.00058 0.00913 -0.01531 -0.00589 0.07573 D17 2.20009 0.00097 0.01028 -0.01069 -0.00013 2.19995 D18 -2.02518 0.00041 0.01093 -0.02880 -0.01756 -2.04274 D19 -3.12567 -0.00087 -0.00367 0.01814 0.01454 -3.11113 D20 -0.02473 0.00078 0.00182 0.00039 0.00214 -0.02259 Item Value Threshold Converged? Maximum Force 0.004591 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.201117 0.001800 NO RMS Displacement 0.085523 0.001200 NO Predicted change in Energy=-6.375382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046073 -0.278683 -0.061711 2 6 0 0.043462 -0.242546 1.472068 3 6 0 1.314492 0.208726 2.159112 4 1 0 1.228567 0.065876 3.249827 5 1 0 2.187040 -0.367269 1.758998 6 1 0 1.505621 1.287587 1.924452 7 8 0 -0.939576 -0.620426 2.080221 8 6 0 -1.227457 0.287110 -0.671008 9 8 0 -1.138490 0.278016 -2.019243 10 1 0 -1.963823 0.674619 -2.362640 11 8 0 -2.175115 0.743573 -0.069170 12 1 0 0.923469 0.209885 -0.524308 13 1 0 0.089462 -1.356707 -0.353201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534207 0.000000 3 C 2.603557 1.513669 0.000000 4 H 3.533171 2.158709 1.103381 0.000000 5 H 2.811863 2.166290 1.119465 1.824515 0.000000 6 H 2.920330 2.164224 1.120508 1.823721 1.797292 7 O 2.382471 1.216145 2.403027 2.557310 3.153253 8 C 1.520935 2.547262 3.804895 4.631841 4.241690 9 O 2.354790 3.722533 4.845676 5.780231 5.074511 10 H 3.200428 4.424406 5.604520 6.485500 5.941641 11 O 2.445146 2.875748 4.174765 4.802090 4.858453 12 H 1.105676 2.228143 2.711760 3.789185 2.672678 13 H 1.117579 2.138943 3.203591 4.037711 3.136910 6 7 8 9 10 6 H 0.000000 7 O 3.105441 0.000000 8 C 3.899625 2.911316 0.000000 9 O 4.854203 4.201473 1.351198 0.000000 10 H 5.549047 4.739751 1.885210 0.977952 0.000000 11 O 4.221172 2.829652 1.211868 2.257016 2.304214 12 H 2.738022 3.308160 2.157306 2.547774 3.454258 13 H 3.766364 2.742730 2.130120 2.637401 3.518538 11 12 13 11 O 0.000000 12 H 3.176980 0.000000 13 H 3.101637 1.782990 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 -0.036336 -0.728257 0.361231 2 6 0 1.255954 0.070993 0.149153 3 6 0 2.437236 -0.662877 -0.448509 4 1 0 3.334210 -0.020659 -0.427457 5 1 0 2.623048 -1.609189 0.119971 6 1 0 2.200095 -0.961209 -1.502217 7 8 0 1.310534 1.231407 0.508973 8 6 0 -1.282577 0.035843 -0.058624 9 8 0 -2.376608 -0.741024 0.100466 10 1 0 -3.144502 -0.219438 -0.207232 11 8 0 -1.321262 1.152640 -0.527548 12 1 0 -0.036425 -1.724101 -0.119199 13 1 0 -0.123393 -0.903803 1.461498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5757576 1.6496749 1.3973856 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 295.2591645965 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 -0.036336 -0.728257 0.361231 2 C 2 1.9255 1.100 1.255954 0.070993 0.149153 3 C 3 1.9255 1.100 2.437236 -0.662877 -0.448509 4 H 4 1.4430 1.100 3.334210 -0.020659 -0.427457 5 H 5 1.4430 1.100 2.623048 -1.609189 0.119971 6 H 6 1.4430 1.100 2.200095 -0.961209 -1.502217 7 O 7 1.7500 1.100 1.310534 1.231407 0.508973 8 C 8 1.9255 1.100 -1.282577 0.035843 -0.058624 9 O 9 1.7500 1.100 -2.376608 -0.741024 0.100466 10 H 10 1.4430 1.100 -3.144502 -0.219438 -0.207232 11 O 11 1.7500 1.100 -1.321262 1.152640 -0.527548 12 H 12 1.4430 1.100 -0.036425 -1.724101 -0.119199 13 H 13 1.4430 1.100 -0.123393 -0.903803 1.461498 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.20D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999819 -0.016886 0.007416 -0.004768 Ang= -2.18 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= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1201. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1208 164. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1201. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 971 100. Error on total polarization charges = 0.00457 SCF Done: E(RB3LYP) = -381.724440267 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0093 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 0.001265675 -0.009906664 -0.002373060 2 6 0.002862072 -0.001840157 -0.003265279 3 6 0.008848723 0.004669540 -0.003354923 4 1 0.001229655 0.001609921 -0.007648567 5 1 -0.010222392 0.007368784 0.005616249 6 1 -0.001863884 -0.013334137 0.003443296 7 8 0.000717029 -0.000436421 0.003818263 8 6 0.004264824 0.006951368 0.001096680 9 8 -0.002685591 -0.001012232 0.000209957 10 1 0.000623846 -0.000447243 -0.000150219 11 8 -0.000758306 -0.001417841 -0.003731351 12 1 -0.005920043 -0.003067197 0.004284554 13 1 0.001638394 0.010862280 0.002054401 ------------------------------------------------------------------- Cartesian Forces: Max 0.013334137 RMS 0.005015748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013881658 RMS 0.004115602 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 8 7 DE= 1.18D-03 DEPred=-6.38D-04 R=-1.85D+00 Trust test=-1.85D+00 RLast= 2.64D-01 DXMaxT set to 1.29D-01 ITU= -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00509 0.00534 0.02275 0.03441 Eigenvalues --- 0.04335 0.05491 0.06442 0.07222 0.07459 Eigenvalues --- 0.10008 0.13663 0.15898 0.16020 0.16045 Eigenvalues --- 0.16350 0.22273 0.23648 0.24924 0.25089 Eigenvalues --- 0.26658 0.29508 0.30474 0.31915 0.32252 Eigenvalues --- 0.32507 0.32838 0.33489 0.43384 0.51790 Eigenvalues --- 0.53908 0.97362 0.99818 RFO step: Lambda=-3.79711723D-04 EMin= 7.72863090D-04 Quartic linear search produced a step of -0.74065. Iteration 1 RMS(Cart)= 0.06622944 RMS(Int)= 0.00156295 Iteration 2 RMS(Cart)= 0.00230566 RMS(Int)= 0.00013310 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00013309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89923 -0.00144 -0.00917 0.00256 -0.00661 2.89262 R2 2.87415 0.00134 -0.00629 0.00312 -0.00317 2.87098 R3 2.08942 -0.00785 -0.01831 -0.00073 -0.01904 2.07038 R4 2.11192 -0.01095 -0.02565 -0.00233 -0.02798 2.08394 R5 2.86042 -0.00248 -0.00227 -0.00173 -0.00400 2.85642 R6 2.29818 0.00147 0.00180 -0.00025 0.00156 2.29974 R7 2.08509 -0.00786 -0.01591 -0.00162 -0.01752 2.06756 R8 2.11548 -0.01376 -0.03308 -0.00189 -0.03497 2.08051 R9 2.11745 -0.01388 -0.03386 -0.00174 -0.03560 2.08185 R10 2.55339 -0.00018 0.00198 -0.00106 0.00092 2.55432 R11 2.29010 -0.00179 -0.00075 0.00004 -0.00072 2.28938 R12 1.84806 -0.00066 -0.00197 0.00024 -0.00173 1.84633 A1 1.97176 0.00829 0.04277 -0.00574 0.03701 2.00877 A2 1.99238 -0.00371 -0.02856 -0.00302 -0.03149 1.96089 A3 1.85828 -0.00142 -0.00297 0.01011 0.00744 1.86571 A4 1.90972 -0.00336 -0.01201 -0.00258 -0.01474 1.89498 A5 1.86174 -0.00020 0.01193 0.00026 0.01214 1.87388 A6 1.86116 0.00026 -0.01269 0.00213 -0.01035 1.85081 A7 2.04807 -0.00414 -0.03042 0.00784 -0.02243 2.02564 A8 2.08746 0.00614 0.03119 -0.00448 0.02687 2.11434 A9 2.14648 -0.00199 -0.00242 -0.00211 -0.00439 2.14209 A10 1.92271 0.00071 0.00357 0.00000 0.00357 1.92628 A11 1.91651 0.00108 0.00694 0.00041 0.00736 1.92386 A12 1.91264 0.00069 -0.00016 0.00112 0.00097 1.91361 A13 1.92559 -0.00086 -0.00893 0.00119 -0.00773 1.91786 A14 1.92299 -0.00098 -0.00871 0.00031 -0.00840 1.91459 A15 1.86252 -0.00067 0.00731 -0.00311 0.00422 1.86673 A16 1.91994 -0.00078 -0.00551 0.00229 -0.00336 1.91658 A17 2.20924 0.00422 0.01314 -0.00083 0.01218 2.22142 A18 2.15263 -0.00333 -0.00723 -0.00032 -0.00769 2.14494 A19 1.86719 0.00075 0.00248 0.00082 0.00330 1.87049 D1 -2.38511 0.00212 0.04359 0.05934 0.10312 -2.28198 D2 0.80694 0.00193 0.06998 0.03246 0.10226 0.90919 D3 -0.18833 0.00144 0.03851 0.04827 0.08714 -0.10120 D4 3.00371 0.00125 0.06490 0.02138 0.08627 3.08998 D5 1.86024 -0.00127 0.00600 0.05584 0.06185 1.92209 D6 -1.23090 -0.00146 0.03239 0.02896 0.06099 -1.16992 D7 3.09706 0.00014 -0.05380 0.02556 -0.02813 3.06892 D8 0.01066 -0.00194 -0.06273 0.00275 -0.05994 -0.04928 D9 0.85660 0.00137 -0.03874 0.03624 -0.00242 0.85418 D10 -2.22979 -0.00072 -0.04767 0.01342 -0.03423 -2.26403 D11 -1.15034 0.00283 -0.02415 0.03488 0.01064 -1.13970 D12 2.04645 0.00075 -0.03308 0.01207 -0.02117 2.02528 D13 -3.01357 -0.00049 0.02995 -0.03848 -0.00834 -3.02191 D14 -0.88934 -0.00039 0.02568 -0.03671 -0.01084 -0.90018 D15 1.15115 -0.00017 0.03859 -0.03958 -0.00081 1.15034 D16 0.07573 -0.00004 0.00436 -0.01067 -0.00649 0.06924 D17 2.19995 0.00006 0.00010 -0.00891 -0.00899 2.19096 D18 -2.04274 0.00028 0.01301 -0.01178 0.00104 -2.04170 D19 -3.11113 -0.00126 -0.01077 -0.00839 -0.01905 -3.13018 D20 -0.02259 0.00102 -0.00158 0.01352 0.01184 -0.01075 Item Value Threshold Converged? Maximum Force 0.013882 0.000450 NO RMS Force 0.004116 0.000300 NO Maximum Displacement 0.169143 0.001800 NO RMS Displacement 0.065968 0.001200 NO Predicted change in Energy=-3.886401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010807 -0.315231 -0.034278 2 6 0 0.037003 -0.287607 1.495956 3 6 0 1.309066 0.227883 2.129137 4 1 0 1.275259 0.094646 3.214576 5 1 0 2.181770 -0.299606 1.714106 6 1 0 1.435438 1.295802 1.889865 7 8 0 -0.898923 -0.709933 2.149175 8 6 0 -1.220828 0.307975 -0.668968 9 8 0 -1.092099 0.308877 -2.014509 10 1 0 -1.896356 0.725416 -2.380937 11 8 0 -2.184927 0.770998 -0.099909 12 1 0 0.901650 0.146112 -0.474620 13 1 0 0.035865 -1.375572 -0.336195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530708 0.000000 3 C 2.580856 1.511553 0.000000 4 H 3.510255 2.152452 1.094108 0.000000 5 H 2.787503 2.155866 1.100958 1.796833 0.000000 6 H 2.885712 2.148946 1.101668 1.795353 1.770093 7 O 2.398096 1.216968 2.398982 2.551371 3.138204 8 C 1.519257 2.573665 3.773085 4.621457 4.198317 9 O 2.351005 3.735509 4.789776 5.744006 4.999104 10 H 3.197971 4.449088 5.555451 6.462721 5.869510 11 O 2.450601 2.933326 4.179905 4.839023 4.848184 12 H 1.095600 2.195198 2.636707 3.708422 2.574469 13 H 1.102771 2.130832 3.204680 4.038021 3.156952 6 7 8 9 10 6 H 0.000000 7 O 3.088601 0.000000 8 C 3.818269 3.013584 0.000000 9 O 4.754640 4.290868 1.351685 0.000000 10 H 5.446645 4.855616 1.887175 0.977038 0.000000 11 O 4.164333 2.984181 1.211489 2.252449 2.299661 12 H 2.682817 3.295326 2.137495 2.524438 3.434891 13 H 3.748385 2.737510 2.127051 2.631807 3.511210 11 12 13 11 O 0.000000 12 H 3.171412 0.000000 13 H 3.097662 1.756208 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 -0.038913 -0.668901 0.411977 2 6 0 1.271934 0.080102 0.159510 3 6 0 2.378447 -0.718470 -0.490646 4 1 0 3.303998 -0.135591 -0.516685 5 1 0 2.543067 -1.658239 0.058757 6 1 0 2.083628 -0.993144 -1.515979 7 8 0 1.415964 1.234589 0.516479 8 6 0 -1.291716 0.046182 -0.064763 9 8 0 -2.371318 -0.744315 0.126624 10 1 0 -3.149940 -0.253518 -0.201198 11 8 0 -1.362139 1.145235 -0.569569 12 1 0 -0.030319 -1.678663 -0.013050 13 1 0 -0.129008 -0.798388 1.503408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4582855 1.6261147 1.3894376 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 294.5342520896 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 -0.038913 -0.668901 0.411977 2 C 2 1.9255 1.100 1.271934 0.080102 0.159510 3 C 3 1.9255 1.100 2.378447 -0.718470 -0.490646 4 H 4 1.4430 1.100 3.303998 -0.135591 -0.516685 5 H 5 1.4430 1.100 2.543067 -1.658239 0.058757 6 H 6 1.4430 1.100 2.083628 -0.993144 -1.515979 7 O 7 1.7500 1.100 1.415964 1.234589 0.516479 8 C 8 1.9255 1.100 -1.291716 0.046182 -0.064763 9 O 9 1.7500 1.100 -2.371318 -0.744315 0.126624 10 H 10 1.4430 1.100 -3.149940 -0.253518 -0.201198 11 O 11 1.7500 1.100 -1.362139 1.145235 -0.569569 12 H 12 1.4430 1.100 -0.030319 -1.678663 -0.013050 13 H 13 1.4430 1.100 -0.129008 -0.798388 1.503408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.34D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.005687 0.002052 0.000898 Ang= -0.70 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999902 0.011531 -0.005620 0.005641 Ang= 1.61 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= 4356075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1117 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1172. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1172 1171. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.726076142 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000371547 -0.003462328 -0.000380086 2 6 0.001968434 -0.000815714 -0.000624130 3 6 0.001101346 0.001231533 0.000206698 4 1 -0.000024714 0.000451381 -0.001530238 5 1 -0.002003950 0.001562810 0.000977592 6 1 0.000150437 -0.002517974 0.000455891 7 8 -0.000754899 0.000471605 -0.000436684 8 6 0.000795646 0.002197938 -0.000404985 9 8 -0.000355378 -0.000694387 0.000412182 10 1 -0.000035120 -0.000049864 0.000026643 11 8 0.000389573 -0.000767128 0.000517878 12 1 -0.000928649 -0.000081023 0.000777164 13 1 0.000068819 0.002473150 0.000002076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462328 RMS 0.001160229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002707099 RMS 0.000888619 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 DE= -4.55D-04 DEPred=-3.89D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.1638D-01 4.7020D-01 Trust test= 1.17D+00 RLast= 1.57D-01 DXMaxT set to 2.16D-01 ITU= 1 -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00440 0.00535 0.02275 0.02994 Eigenvalues --- 0.04327 0.04916 0.06252 0.07200 0.07370 Eigenvalues --- 0.10267 0.13880 0.15840 0.16027 0.16039 Eigenvalues --- 0.16272 0.20850 0.24465 0.25012 0.25166 Eigenvalues --- 0.25653 0.29620 0.30540 0.31132 0.32197 Eigenvalues --- 0.32473 0.32775 0.33492 0.42143 0.51789 Eigenvalues --- 0.53823 0.97508 0.99803 RFO step: Lambda=-3.98521505D-04 EMin= 7.04009485D-04 Quartic linear search produced a step of 0.48065. Iteration 1 RMS(Cart)= 0.11333482 RMS(Int)= 0.00450495 Iteration 2 RMS(Cart)= 0.00641401 RMS(Int)= 0.00012303 Iteration 3 RMS(Cart)= 0.00001497 RMS(Int)= 0.00012269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89262 -0.00093 0.00277 -0.00232 0.00046 2.89307 R2 2.87098 -0.00060 0.00256 -0.00113 0.00143 2.87241 R3 2.07038 -0.00110 0.00273 -0.00280 -0.00007 2.07031 R4 2.08394 -0.00238 0.00320 -0.00663 -0.00343 2.08050 R5 2.85642 -0.00036 -0.00045 -0.00355 -0.00400 2.85242 R6 2.29974 0.00018 -0.00042 0.00093 0.00051 2.30025 R7 2.06756 -0.00157 0.00190 -0.00316 -0.00126 2.06630 R8 2.08051 -0.00271 0.00466 -0.00547 -0.00081 2.07970 R9 2.08185 -0.00252 0.00486 -0.00580 -0.00094 2.08091 R10 2.55432 -0.00047 -0.00084 -0.00236 -0.00320 2.55111 R11 2.28938 -0.00036 0.00015 0.00039 0.00054 2.28992 R12 1.84633 -0.00001 0.00045 -0.00020 0.00025 1.84659 A1 2.00877 -0.00201 -0.00997 -0.02445 -0.03451 1.97426 A2 1.96089 0.00030 0.00340 0.00560 0.00869 1.96958 A3 1.86571 0.00109 0.00550 0.01090 0.01621 1.88192 A4 1.89498 0.00054 0.00071 -0.00025 0.00039 1.89537 A5 1.87388 0.00043 -0.00190 0.00133 -0.00046 1.87343 A6 1.85081 -0.00021 0.00327 0.00971 0.01277 1.86359 A7 2.02564 0.00115 0.00896 0.00989 0.01862 2.04426 A8 2.11434 -0.00130 -0.00733 -0.01304 -0.02060 2.09373 A9 2.14209 0.00018 -0.00055 0.00369 0.00292 2.14500 A10 1.92628 0.00001 -0.00060 0.00142 0.00082 1.92710 A11 1.92386 0.00022 -0.00097 -0.00133 -0.00230 1.92156 A12 1.91361 0.00036 0.00057 0.00166 0.00223 1.91584 A13 1.91786 0.00003 0.00208 -0.00072 0.00135 1.91921 A14 1.91459 -0.00018 0.00161 0.00121 0.00281 1.91740 A15 1.86673 -0.00046 -0.00272 -0.00233 -0.00505 1.86168 A16 1.91658 0.00059 0.00196 0.00366 0.00557 1.92215 A17 2.22142 -0.00119 -0.00268 -0.00822 -0.01094 2.21048 A18 2.14494 0.00061 0.00100 0.00461 0.00556 2.15050 A19 1.87049 -0.00004 -0.00002 0.00048 0.00045 1.87094 D1 -2.28198 0.00071 0.02128 0.17218 0.19325 -2.08873 D2 0.90919 -0.00002 0.00373 0.16022 0.16404 1.07323 D3 -0.10120 0.00005 0.01689 0.15637 0.17300 0.07180 D4 3.08998 -0.00068 -0.00065 0.14441 0.14379 -3.04942 D5 1.92209 0.00063 0.02584 0.17770 0.20357 2.12566 D6 -1.16992 -0.00010 0.00829 0.16574 0.17435 -0.99556 D7 3.06892 0.00018 0.02139 0.02419 0.04557 3.11450 D8 -0.04928 -0.00058 0.01190 0.02122 0.03316 -0.01613 D9 0.85418 0.00088 0.02398 0.03573 0.05959 0.91377 D10 -2.26403 0.00011 0.01448 0.03276 0.04717 -2.21686 D11 -1.13970 0.00063 0.02079 0.02387 0.04472 -1.09497 D12 2.02528 -0.00014 0.01129 0.02090 0.03230 2.05758 D13 -3.02191 -0.00053 -0.02344 -0.04722 -0.07081 -3.09271 D14 -0.90018 -0.00034 -0.02188 -0.04807 -0.07009 -0.97028 D15 1.15034 -0.00055 -0.02543 -0.05071 -0.07628 1.07406 D16 0.06924 0.00017 -0.00595 -0.03557 -0.04138 0.02786 D17 2.19096 0.00036 -0.00439 -0.03642 -0.04066 2.15030 D18 -2.04170 0.00015 -0.00794 -0.03905 -0.04685 -2.08856 D19 -3.13018 -0.00040 -0.00217 0.00109 -0.00115 -3.13133 D20 -0.01075 0.00030 0.00672 0.00371 0.01050 -0.00026 Item Value Threshold Converged? Maximum Force 0.002707 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.297119 0.001800 NO RMS Displacement 0.114871 0.001200 NO Predicted change in Energy=-2.663579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028506 -0.394850 -0.058294 2 6 0 0.063712 -0.365460 1.471968 3 6 0 1.265424 0.277696 2.120537 4 1 0 1.201529 0.194635 3.208943 5 1 0 2.189753 -0.199238 1.760940 6 1 0 1.323102 1.338016 1.829034 7 8 0 -0.842954 -0.867161 2.110657 8 6 0 -1.166169 0.341683 -0.641996 9 8 0 -1.119549 0.307281 -1.990742 10 1 0 -1.897733 0.798516 -2.319346 11 8 0 -2.044923 0.900312 -0.022224 12 1 0 0.941643 0.005226 -0.512582 13 1 0 -0.048615 -1.446897 -0.373496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530949 0.000000 3 C 2.594145 1.509437 0.000000 4 H 3.521124 2.150678 1.093439 0.000000 5 H 2.831760 2.152019 1.100528 1.796785 0.000000 6 H 2.870681 2.148345 1.101171 1.796176 1.766032 7 O 2.384715 1.217239 2.399178 2.552167 3.125018 8 C 1.520013 2.545880 3.680805 4.522980 4.162801 9 O 2.354863 3.720626 4.753061 5.695333 5.028237 10 H 3.201075 4.424497 5.476256 6.366481 5.861040 11 O 2.444966 2.877696 3.992176 4.634422 4.724528 12 H 1.095562 2.201502 2.666906 3.735394 2.601632 13 H 1.100955 2.141929 3.304712 4.134169 3.335081 6 7 8 9 10 6 H 0.000000 7 O 3.103855 0.000000 8 C 3.646249 3.023718 0.000000 9 O 4.649693 4.275195 1.349990 0.000000 10 H 5.279573 4.848914 1.886104 0.977171 0.000000 11 O 3.868117 3.019581 1.211773 2.254566 2.304083 12 H 2.721214 3.290475 2.138415 2.554351 3.457710 13 H 3.806374 2.671719 2.126038 2.615249 3.499636 11 12 13 11 O 0.000000 12 H 3.156138 0.000000 13 H 3.101294 1.763127 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 -0.058365 -0.671896 0.486165 2 6 0 1.261815 0.050372 0.204637 3 6 0 2.300716 -0.700403 -0.592497 4 1 0 3.213186 -0.105212 -0.686071 5 1 0 2.527407 -1.661943 -0.107510 6 1 0 1.904054 -0.936689 -1.592201 7 8 0 1.444700 1.173317 0.637324 8 6 0 -1.267293 0.049414 -0.087111 9 8 0 -2.391256 -0.654337 0.165707 10 1 0 -3.136525 -0.159522 -0.227479 11 8 0 -1.262771 1.096266 -0.697417 12 1 0 -0.063619 -1.705527 0.123070 13 1 0 -0.191123 -0.718000 1.578113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3731244 1.6266935 1.4479929 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 295.3577455978 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 -0.058365 -0.671896 0.486165 2 C 2 1.9255 1.100 1.261815 0.050372 0.204637 3 C 3 1.9255 1.100 2.300716 -0.700403 -0.592497 4 H 4 1.4430 1.100 3.213186 -0.105212 -0.686071 5 H 5 1.4430 1.100 2.527407 -1.661943 -0.107510 6 H 6 1.4430 1.100 1.904054 -0.936689 -1.592201 7 O 7 1.7500 1.100 1.444700 1.173317 0.637324 8 C 8 1.9255 1.100 -1.267293 0.049414 -0.087111 9 O 9 1.7500 1.100 -2.391256 -0.654337 0.165707 10 H 10 1.4430 1.100 -3.136525 -0.159522 -0.227479 11 O 11 1.7500 1.100 -1.262771 1.096266 -0.697417 12 H 12 1.4430 1.100 -0.063619 -1.705527 0.123070 13 H 13 1.4430 1.100 -0.191123 -0.718000 1.578113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.41D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999948 -0.000638 -0.000100 0.010154 Ang= -1.17 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 4.66D-15 for 1193. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1202 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 528. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1076 1039. Error on total polarization charges = 0.00443 SCF Done: E(RB3LYP) = -381.726483533 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 -0.000177175 -0.002251137 -0.000249214 2 6 0.000271452 -0.000581348 -0.001223981 3 6 0.001387725 0.001305577 -0.000645854 4 1 0.000105435 0.000246558 -0.001208828 5 1 -0.001804070 0.001003948 0.000898598 6 1 -0.000011592 -0.002132548 0.000634988 7 8 -0.000154285 -0.000214179 0.000973298 8 6 0.001134445 0.000448950 -0.000298022 9 8 -0.000579880 0.000190312 0.000332804 10 1 0.000014942 -0.000102834 -0.000128472 11 8 0.000028581 0.000081505 -0.000097117 12 1 -0.000677772 -0.000155758 0.000669322 13 1 0.000462194 0.002160952 0.000342478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251137 RMS 0.000901945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246281 RMS 0.000675060 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 DE= -4.07D-04 DEPred=-2.66D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 3.6390D-01 1.4162D+00 Trust test= 1.53D+00 RLast= 4.72D-01 DXMaxT set to 3.64D-01 ITU= 1 1 -1 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00027 0.00429 0.00535 0.02283 0.02730 Eigenvalues --- 0.04599 0.04833 0.06507 0.07184 0.07461 Eigenvalues --- 0.10083 0.13698 0.15891 0.16018 0.16036 Eigenvalues --- 0.16385 0.21874 0.24829 0.25079 0.25292 Eigenvalues --- 0.29606 0.29801 0.30536 0.31802 0.32189 Eigenvalues --- 0.32568 0.33356 0.34327 0.45587 0.51803 Eigenvalues --- 0.53780 0.98095 0.99812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-5.47196387D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.15678336 RMS(Int)= 0.11234638 Iteration 2 RMS(Cart)= 0.12685346 RMS(Int)= 0.04340138 Iteration 3 RMS(Cart)= 0.08050386 RMS(Int)= 0.00211312 Iteration 4 RMS(Cart)= 0.00274588 RMS(Int)= 0.00064585 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00064585 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 -0.00058 0.00091 0.00224 0.00315 2.89623 R2 2.87241 -0.00011 0.00286 0.00188 0.00474 2.87714 R3 2.07031 -0.00090 -0.00014 -0.00007 -0.00022 2.07010 R4 2.08050 -0.00219 -0.00686 -0.00207 -0.00894 2.07157 R5 2.85242 -0.00021 -0.00800 -0.00075 -0.00875 2.84368 R6 2.30025 0.00072 0.00102 0.00112 0.00215 2.30239 R7 2.06630 -0.00123 -0.00253 0.00048 -0.00204 2.06426 R8 2.07970 -0.00225 -0.00163 0.00027 -0.00136 2.07834 R9 2.08091 -0.00222 -0.00188 -0.00004 -0.00192 2.07900 R10 2.55111 -0.00022 -0.00641 -0.00135 -0.00776 2.54335 R11 2.28992 -0.00004 0.00107 0.00103 0.00210 2.29202 R12 1.84659 -0.00003 0.00050 0.00021 0.00071 1.84729 A1 1.97426 0.00001 -0.06901 -0.01160 -0.08121 1.89306 A2 1.96958 -0.00030 0.01737 0.00183 0.01689 1.98647 A3 1.88192 0.00023 0.03241 0.00388 0.03526 1.91717 A4 1.89537 -0.00019 0.00078 -0.00451 -0.00439 1.89098 A5 1.87343 0.00034 -0.00091 0.00475 0.00466 1.87809 A6 1.86359 -0.00006 0.02555 0.00707 0.03142 1.89500 A7 2.04426 -0.00095 0.03724 0.00099 0.03735 2.08161 A8 2.09373 0.00129 -0.04121 -0.00007 -0.04211 2.05162 A9 2.14500 -0.00034 0.00584 -0.00081 0.00409 2.14910 A10 1.92710 0.00008 0.00164 0.00174 0.00336 1.93045 A11 1.92156 0.00021 -0.00460 -0.00181 -0.00642 1.91515 A12 1.91584 0.00010 0.00446 -0.00078 0.00365 1.91949 A13 1.91921 -0.00013 0.00270 -0.00192 0.00079 1.91999 A14 1.91740 -0.00015 0.00563 0.00038 0.00596 1.92336 A15 1.86168 -0.00011 -0.01011 0.00239 -0.00773 1.85396 A16 1.92215 0.00059 0.01114 0.00691 0.01796 1.94011 A17 2.21048 -0.00018 -0.02188 -0.00479 -0.02677 2.18371 A18 2.15050 -0.00040 0.01112 -0.00218 0.00884 2.15934 A19 1.87094 0.00028 0.00091 0.00437 0.00528 1.87622 D1 -2.08873 0.00072 0.38650 0.17929 0.56471 -1.52403 D2 1.07323 0.00048 0.32807 0.17304 0.50135 1.57458 D3 0.07180 0.00024 0.34600 0.16549 0.51026 0.58206 D4 -3.04942 -0.00001 0.28757 0.15924 0.44690 -2.60251 D5 2.12566 0.00014 0.40713 0.17777 0.58523 2.71088 D6 -0.99556 -0.00011 0.34871 0.17152 0.52187 -0.47370 D7 3.11450 -0.00016 0.09115 -0.00611 0.08529 -3.08340 D8 -0.01613 -0.00030 0.06631 0.00002 0.06676 0.05064 D9 0.91377 0.00037 0.11917 0.00342 0.12176 1.03553 D10 -2.21686 0.00024 0.09433 0.00954 0.10323 -2.11363 D11 -1.09497 0.00036 0.08944 -0.00504 0.08470 -1.01027 D12 2.05758 0.00022 0.06461 0.00109 0.06618 2.12376 D13 -3.09271 -0.00025 -0.14161 -0.03444 -0.17664 3.01384 D14 -0.97028 -0.00023 -0.14019 -0.03689 -0.17770 -1.14797 D15 1.07406 -0.00018 -0.15257 -0.03552 -0.18871 0.88534 D16 0.02786 0.00002 -0.08275 -0.02798 -0.11010 -0.08224 D17 2.15030 0.00004 -0.08133 -0.03044 -0.11116 2.03913 D18 -2.08856 0.00009 -0.09371 -0.02906 -0.12218 -2.21073 D19 -3.13133 -0.00014 -0.00230 0.00145 -0.00113 -3.13246 D20 -0.00026 -0.00001 0.02099 -0.00445 0.01682 0.01657 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.894514 0.001800 NO RMS Displacement 0.334300 0.001200 NO Predicted change in Energy=-6.141279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049111 -0.617083 -0.108949 2 6 0 0.149820 -0.563750 1.419426 3 6 0 1.099517 0.411700 2.060535 4 1 0 0.965532 0.422756 3.144588 5 1 0 2.135620 0.138936 1.812199 6 1 0 0.939418 1.418804 1.647673 7 8 0 -0.587797 -1.293045 2.058556 8 6 0 -0.980669 0.409446 -0.560453 9 8 0 -1.165635 0.358536 -1.892595 10 1 0 -1.826384 1.040812 -2.123905 11 8 0 -1.571566 1.173957 0.172656 12 1 0 0.993745 -0.406542 -0.622120 13 1 0 -0.306984 -1.604765 -0.424214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532617 0.000000 3 C 2.620764 1.504808 0.000000 4 H 3.536466 2.148201 1.092358 0.000000 5 H 2.935285 2.142765 1.099810 1.795806 0.000000 6 H 2.832525 2.146179 1.100158 1.798207 1.759554 7 O 2.358104 1.218375 2.398580 2.556613 3.086789 8 C 1.522519 2.478919 3.346156 4.185117 3.926056 9 O 2.368298 3.681103 4.556422 5.469846 4.967093 10 H 3.213432 4.362935 5.144533 5.994482 5.657188 11 O 2.431814 2.745402 3.358543 3.979139 4.183611 12 H 1.095448 2.214686 2.806661 3.857022 2.743599 13 H 1.096227 2.165962 3.495476 4.297266 3.742774 6 7 8 9 10 6 H 0.000000 7 O 3.139321 0.000000 8 C 3.095377 3.148338 0.000000 9 O 4.253106 4.321251 1.345885 0.000000 10 H 4.692264 4.947117 1.886330 0.977545 0.000000 11 O 2.922442 3.257380 1.212883 2.257201 2.314488 12 H 2.913211 3.236231 2.137277 2.619613 3.507609 13 H 3.871460 2.517970 2.128252 2.597686 3.492364 11 12 13 11 O 0.000000 12 H 3.116163 0.000000 13 H 3.110743 1.779552 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 -0.109220 0.662663 0.662280 2 6 0 1.242502 0.284750 0.046695 3 6 0 1.979977 -0.917069 0.572250 4 1 0 2.854412 -1.132257 -0.046057 5 1 0 2.289481 -0.737270 1.612183 6 1 0 1.308875 -1.788463 0.597571 7 8 0 1.644990 0.957853 -0.885707 8 6 0 -1.202825 -0.105804 -0.066795 9 8 0 -2.422884 0.240603 0.383610 10 1 0 -3.079864 -0.287341 -0.111615 11 8 0 -1.015825 -0.920165 -0.945961 12 1 0 -0.185861 0.439862 1.732089 13 1 0 -0.299902 1.731908 0.513723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1451964 1.6496698 1.6009597 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 297.7688568434 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 -0.109220 0.662663 0.662280 2 C 2 1.9255 1.100 1.242502 0.284750 0.046695 3 C 3 1.9255 1.100 1.979977 -0.917069 0.572250 4 H 4 1.4430 1.100 2.854412 -1.132257 -0.046057 5 H 5 1.4430 1.100 2.289481 -0.737270 1.612183 6 H 6 1.4430 1.100 1.308875 -1.788463 0.597571 7 O 7 1.7500 1.100 1.644990 0.957853 -0.885707 8 C 8 1.9255 1.100 -1.202825 -0.105804 -0.066795 9 O 9 1.7500 1.100 -2.422884 0.240603 0.383610 10 H 10 1.4430 1.100 -3.079864 -0.287341 -0.111615 11 O 11 1.7500 1.100 -1.015825 -0.920165 -0.945961 12 H 12 1.4430 1.100 -0.185861 0.439862 1.732089 13 H 13 1.4430 1.100 -0.299902 1.731908 0.513723 ------------------------------------------------------------------------------ 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-13362/556884/Gau-26037.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.727838 0.684719 0.016736 0.033626 Ang= 86.59 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= 4234032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 832 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 981 342. Error on total polarization charges = 0.00440 SCF Done: E(RB3LYP) = -381.726906632 A.U. after 14 cycles NFock= 14 Conv=0.23D-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 -0.000830128 0.006063256 0.000079505 2 6 -0.006818658 -0.005982790 -0.003562375 3 6 0.003245067 0.003004302 -0.004123100 4 1 0.000103747 -0.000430918 -0.000820501 5 1 -0.001160940 -0.000150987 0.001130251 6 1 -0.000428444 -0.002123004 0.001450052 7 8 0.002004560 -0.000746904 0.005681991 8 6 0.002895348 -0.002967646 -0.002022203 9 8 -0.000406961 0.001314284 -0.000118343 10 1 -0.000148974 -0.000330880 -0.000022623 11 8 -0.001195522 0.002246137 -0.000031758 12 1 0.000668357 -0.000370573 0.000616015 13 1 0.002072548 0.000475722 0.001743090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818658 RMS 0.002554447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010327311 RMS 0.002339445 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.23D-04 DEPred=-6.14D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 1.36D+00 DXNew= 6.1201D-01 4.0760D+00 Trust test= 6.89D-01 RLast= 1.36D+00 DXMaxT set to 6.12D-01 ITU= 1 1 1 -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00419 0.00535 0.02282 0.02664 Eigenvalues --- 0.04747 0.05057 0.06676 0.07142 0.07529 Eigenvalues --- 0.09490 0.13237 0.15882 0.16018 0.16065 Eigenvalues --- 0.16384 0.21876 0.24743 0.25067 0.25312 Eigenvalues --- 0.29594 0.30225 0.30539 0.32169 0.32253 Eigenvalues --- 0.32544 0.33482 0.36732 0.49294 0.51832 Eigenvalues --- 0.53766 0.98201 1.00167 RFO step: Lambda=-4.83980804D-04 EMin= 7.68347621D-04 Quartic linear search produced a step of -0.22746. Iteration 1 RMS(Cart)= 0.02369296 RMS(Int)= 0.00025239 Iteration 2 RMS(Cart)= 0.00033427 RMS(Int)= 0.00008532 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89623 -0.00068 -0.00072 -0.00179 -0.00250 2.89372 R2 2.87714 0.00006 -0.00108 -0.00191 -0.00298 2.87416 R3 2.07010 0.00021 0.00005 0.00097 0.00102 2.07112 R4 2.07157 -0.00160 0.00203 -0.00444 -0.00240 2.06916 R5 2.84368 0.00031 0.00199 0.00041 0.00240 2.84607 R6 2.30239 0.00221 -0.00049 0.00121 0.00073 2.30312 R7 2.06426 -0.00084 0.00046 -0.00200 -0.00153 2.06273 R8 2.07834 -0.00130 0.00031 -0.00321 -0.00290 2.07543 R9 2.07900 -0.00242 0.00044 -0.00492 -0.00449 2.07451 R10 2.54335 0.00018 0.00176 -0.00107 0.00069 2.54405 R11 2.29202 0.00198 -0.00048 0.00160 0.00112 2.29314 R12 1.84729 -0.00013 -0.00016 0.00008 -0.00008 1.84721 A1 1.89306 0.00617 0.01847 -0.00102 0.01755 1.91061 A2 1.98647 -0.00222 -0.00384 -0.00833 -0.01184 1.97463 A3 1.91717 -0.00288 -0.00802 0.00039 -0.00763 1.90954 A4 1.89098 -0.00186 0.00100 -0.00050 0.00068 1.89166 A5 1.87809 0.00042 -0.00106 0.00926 0.00807 1.88615 A6 1.89500 0.00051 -0.00715 0.00121 -0.00584 1.88916 A7 2.08161 -0.00834 -0.00850 -0.00993 -0.01830 2.06331 A8 2.05162 0.01033 0.00958 0.01319 0.02290 2.07452 A9 2.14910 -0.00195 -0.00093 -0.00358 -0.00437 2.14472 A10 1.93045 -0.00072 -0.00076 -0.00404 -0.00480 1.92565 A11 1.91515 0.00037 0.00146 0.00158 0.00304 1.91819 A12 1.91949 -0.00005 -0.00083 0.00182 0.00098 1.92047 A13 1.91999 -0.00033 -0.00018 -0.00152 -0.00170 1.91829 A14 1.92336 0.00005 -0.00136 -0.00081 -0.00217 1.92119 A15 1.85396 0.00075 0.00176 0.00329 0.00504 1.85899 A16 1.94011 0.00061 -0.00408 0.00598 0.00190 1.94200 A17 2.18371 0.00137 0.00609 -0.00608 0.00000 2.18371 A18 2.15934 -0.00198 -0.00201 0.00001 -0.00199 2.15735 A19 1.87622 0.00018 -0.00120 0.00005 -0.00115 1.87507 D1 -1.52403 0.00044 -0.12845 0.10103 -0.02727 -1.55129 D2 1.57458 0.00131 -0.11404 0.09285 -0.02119 1.55339 D3 0.58206 0.00102 -0.11606 0.09424 -0.02173 0.56033 D4 -2.60251 0.00190 -0.10165 0.08606 -0.01565 -2.61816 D5 2.71088 -0.00202 -0.13312 0.09027 -0.04287 2.66801 D6 -0.47370 -0.00114 -0.11870 0.08208 -0.03679 -0.51049 D7 -3.08340 -0.00014 -0.01940 0.02119 0.00171 -3.08168 D8 0.05064 0.00020 -0.01519 0.00846 -0.00683 0.04380 D9 1.03553 -0.00011 -0.02770 0.03236 0.00479 1.04031 D10 -2.11363 0.00022 -0.02348 0.01963 -0.00376 -2.11739 D11 -1.01027 0.00004 -0.01927 0.02624 0.00698 -1.00329 D12 2.12376 0.00038 -0.01505 0.01351 -0.00157 2.12220 D13 3.01384 0.00076 0.04018 -0.02968 0.01057 3.02441 D14 -1.14797 0.00012 0.04042 -0.03317 0.00731 -1.14066 D15 0.88534 0.00122 0.04292 -0.02719 0.01581 0.90115 D16 -0.08224 -0.00047 0.02504 -0.02143 0.00354 -0.07870 D17 2.03913 -0.00111 0.02528 -0.02492 0.00029 2.03942 D18 -2.21073 -0.00001 0.02779 -0.01895 0.00878 -2.20195 D19 -3.13246 -0.00012 0.00026 -0.01383 -0.01353 3.13719 D20 0.01657 -0.00047 -0.00383 -0.00128 -0.00515 0.01142 Item Value Threshold Converged? Maximum Force 0.010327 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.066927 0.001800 NO RMS Displacement 0.023773 0.001200 NO Predicted change in Energy=-3.419519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043221 -0.599203 -0.100457 2 6 0 0.138100 -0.562152 1.427445 3 6 0 1.109487 0.401030 2.057491 4 1 0 0.988462 0.406516 3.142294 5 1 0 2.138347 0.118209 1.797369 6 1 0 0.952312 1.410468 1.655670 7 8 0 -0.598815 -1.280632 2.080221 8 6 0 -0.990445 0.413398 -0.568894 9 8 0 -1.157264 0.359125 -1.903667 10 1 0 -1.831668 1.025429 -2.141851 11 8 0 -1.606983 1.167379 0.154929 12 1 0 0.994791 -0.376533 -0.596567 13 1 0 -0.285819 -1.593274 -0.420585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531293 0.000000 3 C 2.606555 1.506078 0.000000 4 H 3.524257 2.145260 1.091548 0.000000 5 H 2.916500 2.144930 1.098273 1.792814 0.000000 6 H 2.819433 2.146219 1.097783 1.794235 1.759742 7 O 2.373165 1.218759 2.397249 2.548316 3.086878 8 C 1.520940 2.492124 3.362702 4.205834 3.933913 9 O 2.368781 3.690938 4.564065 5.483440 4.961528 10 H 3.212776 4.374960 5.164759 6.021493 5.665820 11 O 2.430886 2.766927 3.403857 4.029838 4.222068 12 H 1.095990 2.205674 2.767992 3.819986 2.698781 13 H 1.094955 2.158271 3.473469 4.279843 3.704736 6 7 8 9 10 6 H 0.000000 7 O 3.135005 0.000000 8 C 3.117232 3.168741 0.000000 9 O 4.269017 4.344195 1.346251 0.000000 10 H 4.724401 4.966260 1.885851 0.977504 0.000000 11 O 2.976794 3.273516 1.213478 2.256843 2.312106 12 H 2.875369 3.243789 2.136801 2.623175 3.513157 13 H 3.855679 2.539634 2.131953 2.602078 3.494283 11 12 13 11 O 0.000000 12 H 3.117313 0.000000 13 H 3.114144 1.775215 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 -0.104437 0.617285 0.684862 2 6 0 1.247894 0.281132 0.049990 3 6 0 1.987327 -0.932035 0.549727 4 1 0 2.869275 -1.118825 -0.065703 5 1 0 2.286094 -0.783109 1.596035 6 1 0 1.325708 -1.807931 0.535805 7 8 0 1.660415 0.979239 -0.859870 8 6 0 -1.211711 -0.101687 -0.070307 9 8 0 -2.424879 0.227313 0.411746 10 1 0 -3.090440 -0.259785 -0.112923 11 8 0 -1.042265 -0.862410 -1.000423 12 1 0 -0.166384 0.333823 1.741747 13 1 0 -0.284859 1.694519 0.607789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1547769 1.6275537 1.5950421 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 297.3093638800 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 -0.104437 0.617285 0.684862 2 C 2 1.9255 1.100 1.247894 0.281132 0.049990 3 C 3 1.9255 1.100 1.987327 -0.932035 0.549727 4 H 4 1.4430 1.100 2.869275 -1.118825 -0.065703 5 H 5 1.4430 1.100 2.286094 -0.783109 1.596035 6 H 6 1.4430 1.100 1.325708 -1.807931 0.535805 7 O 7 1.7500 1.100 1.660415 0.979239 -0.859870 8 C 8 1.9255 1.100 -1.211711 -0.101687 -0.070307 9 O 9 1.7500 1.100 -2.424879 0.227313 0.411746 10 H 10 1.4430 1.100 -3.090440 -0.259785 -0.112923 11 O 11 1.7500 1.100 -1.042265 -0.862410 -1.000423 12 H 12 1.4430 1.100 -0.166384 0.333823 1.741747 13 H 13 1.4430 1.100 -0.284859 1.694519 0.607789 ------------------------------------------------------------------------------ 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-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999783 -0.020730 -0.001107 0.001653 Ang= -2.39 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= 4248300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1177. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1182 1133. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1174. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-15 for 973 210. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.727389627 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000007512 0.003190525 0.000052467 2 6 -0.004976529 -0.002415687 -0.001293175 3 6 0.001806398 0.001426967 -0.002125362 4 1 0.000282523 -0.000159805 -0.000066394 5 1 -0.000412042 -0.000233130 0.000568229 6 1 -0.000411600 -0.000739460 0.000531255 7 8 0.002109164 -0.000570239 0.002029743 8 6 0.000600000 -0.002888420 -0.000637417 9 8 0.000117049 0.001007344 0.000247057 10 1 0.000048578 -0.000146660 -0.000032042 11 8 -0.000235641 0.001826279 -0.000361029 12 1 0.000264472 -0.000364980 0.000633421 13 1 0.000800115 0.000067265 0.000453248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976529 RMS 0.001414400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968669 RMS 0.001217721 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.83D-04 DEPred=-3.42D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 1.0293D+00 2.6109D-01 Trust test= 1.41D+00 RLast= 8.70D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 1 -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00420 0.00531 0.02277 0.02641 Eigenvalues --- 0.04651 0.05238 0.06208 0.07185 0.07403 Eigenvalues --- 0.09228 0.13403 0.15868 0.16015 0.16101 Eigenvalues --- 0.16357 0.20482 0.22871 0.25061 0.25266 Eigenvalues --- 0.25984 0.29628 0.30546 0.31408 0.32202 Eigenvalues --- 0.32554 0.33047 0.33518 0.38372 0.51792 Eigenvalues --- 0.53826 0.98418 0.99663 RFO step: Lambda=-1.15999225D-03 EMin= 9.78910697D-04 Quartic linear search produced a step of 0.60605. Iteration 1 RMS(Cart)= 0.12330913 RMS(Int)= 0.01746371 Iteration 2 RMS(Cart)= 0.03131873 RMS(Int)= 0.00035500 Iteration 3 RMS(Cart)= 0.00048675 RMS(Int)= 0.00007880 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89372 -0.00053 -0.00152 -0.00298 -0.00450 2.88922 R2 2.87416 -0.00025 -0.00181 -0.00543 -0.00724 2.86692 R3 2.07112 -0.00014 0.00062 0.00213 0.00275 2.07387 R4 2.06916 -0.00043 -0.00146 -0.00158 -0.00304 2.06613 R5 2.84607 0.00056 0.00145 0.00362 0.00507 2.85115 R6 2.30312 0.00015 0.00044 0.00041 0.00085 2.30397 R7 2.06273 -0.00010 -0.00093 0.00011 -0.00082 2.06191 R8 2.07543 -0.00046 -0.00176 -0.00046 -0.00222 2.07322 R9 2.07451 -0.00081 -0.00272 -0.00310 -0.00582 2.06869 R10 2.54405 -0.00027 0.00042 -0.00347 -0.00306 2.54099 R11 2.29314 0.00104 0.00068 0.00392 0.00460 2.29774 R12 1.84721 -0.00013 -0.00005 0.00008 0.00003 1.84725 A1 1.91061 0.00332 0.01064 -0.00402 0.00659 1.91720 A2 1.97463 -0.00146 -0.00718 -0.01284 -0.02011 1.95452 A3 1.90954 -0.00121 -0.00463 -0.00345 -0.00833 1.90121 A4 1.89166 -0.00094 0.00041 0.00007 0.00051 1.89218 A5 1.88615 0.00009 0.00489 0.01603 0.02090 1.90705 A6 1.88916 0.00023 -0.00354 0.00572 0.00192 1.89108 A7 2.06331 -0.00450 -0.01109 -0.01783 -0.02895 2.03436 A8 2.07452 0.00497 0.01388 0.01943 0.03328 2.10780 A9 2.14472 -0.00044 -0.00265 -0.00124 -0.00393 2.14079 A10 1.92565 0.00004 -0.00291 -0.00370 -0.00663 1.91902 A11 1.91819 0.00003 0.00184 -0.00268 -0.00087 1.91732 A12 1.92047 -0.00026 0.00060 0.00289 0.00347 1.92394 A13 1.91829 -0.00033 -0.00103 -0.00469 -0.00575 1.91254 A14 1.92119 0.00001 -0.00131 0.00023 -0.00109 1.92011 A15 1.85899 0.00052 0.00305 0.00832 0.01135 1.87034 A16 1.94200 -0.00002 0.00115 0.01111 0.01225 1.95425 A17 2.18371 0.00126 0.00000 -0.01127 -0.01128 2.17244 A18 2.15735 -0.00122 -0.00121 0.00018 -0.00104 2.15631 A19 1.87507 0.00013 -0.00070 -0.00090 -0.00160 1.87347 D1 -1.55129 0.00033 -0.01653 0.26714 0.25050 -1.30079 D2 1.55339 0.00117 -0.01284 0.27771 0.26494 1.81833 D3 0.56033 0.00051 -0.01317 0.25578 0.24241 0.80275 D4 -2.61816 0.00135 -0.00949 0.26635 0.25685 -2.36132 D5 2.66801 -0.00102 -0.02598 0.25209 0.22615 2.89416 D6 -0.51049 -0.00018 -0.02230 0.26267 0.24058 -0.26990 D7 -3.08168 -0.00063 0.00104 0.02655 0.02751 -3.05417 D8 0.04380 0.00028 -0.00414 0.02735 0.02314 0.06694 D9 1.04031 -0.00033 0.00290 0.04496 0.04787 1.08818 D10 -2.11739 0.00058 -0.00228 0.04576 0.04349 -2.07389 D11 -1.00329 -0.00014 0.00423 0.02950 0.03379 -0.96950 D12 2.12220 0.00077 -0.00095 0.03030 0.02941 2.15161 D13 3.02441 0.00065 0.00641 -0.03021 -0.02391 3.00050 D14 -1.14066 0.00028 0.00443 -0.04023 -0.03588 -1.17654 D15 0.90115 0.00078 0.00958 -0.02997 -0.02047 0.88068 D16 -0.07870 -0.00034 0.00215 -0.04168 -0.03946 -0.11816 D17 2.03942 -0.00071 0.00017 -0.05169 -0.05143 1.98799 D18 -2.20195 -0.00021 0.00532 -0.04144 -0.03603 -2.23798 D19 3.13719 0.00040 -0.00820 -0.00630 -0.01451 3.12268 D20 0.01142 -0.00052 -0.00312 -0.00696 -0.01007 0.00135 Item Value Threshold Converged? Maximum Force 0.004969 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.429742 0.001800 NO RMS Displacement 0.152559 0.001200 NO Predicted change in Energy=-5.699364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018291 -0.672700 -0.094660 2 6 0 0.159484 -0.646283 1.427488 3 6 0 1.022384 0.447789 2.006082 4 1 0 0.934505 0.455400 3.093623 5 1 0 2.069789 0.285251 1.722974 6 1 0 0.724902 1.419620 1.599350 7 8 0 -0.423064 -1.461487 2.122149 8 6 0 -0.903306 0.444719 -0.545944 9 8 0 -1.143952 0.395341 -1.867947 10 1 0 -1.753825 1.129056 -2.080696 11 8 0 -1.389837 1.277046 0.194976 12 1 0 0.985109 -0.549712 -0.599156 13 1 0 -0.406755 -1.634280 -0.394840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528911 0.000000 3 C 2.583954 1.508761 0.000000 4 H 3.503885 2.142515 1.091113 0.000000 5 H 2.903465 2.145771 1.097099 1.787876 0.000000 6 H 2.783303 2.148765 1.094706 1.790672 1.763746 7 O 2.393997 1.219210 2.397525 2.541891 3.069975 8 C 1.517110 2.492838 3.197050 4.077268 3.743357 9 O 2.374040 3.693754 4.438903 5.379663 4.820266 10 H 3.214196 4.372635 4.987305 5.869797 5.458932 11 O 2.422441 2.760195 3.128351 3.805236 3.909917 12 H 1.097442 2.190495 2.789921 3.827458 2.695549 13 H 1.093347 2.148871 3.484519 4.281953 3.781932 6 7 8 9 10 6 H 0.000000 7 O 3.145142 0.000000 8 C 2.864224 3.314056 0.000000 9 O 4.069879 4.459636 1.344634 0.000000 10 H 4.446488 5.113290 1.883391 0.977520 0.000000 11 O 2.542580 3.485428 1.215912 2.256882 2.309344 12 H 2.963006 3.196840 2.134909 2.652519 3.537652 13 H 3.818867 2.522966 2.142809 2.613974 3.506099 11 12 13 11 O 0.000000 12 H 3.099687 0.000000 13 H 3.128922 1.776322 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 -0.102899 0.738340 0.573223 2 6 0 1.258274 0.288945 0.041413 3 6 0 1.786367 -1.024440 0.563427 4 1 0 2.684484 -1.309651 0.013365 5 1 0 2.022450 -0.933259 1.630937 6 1 0 1.024238 -1.804290 0.466601 7 8 0 1.859187 0.959700 -0.780453 8 6 0 -1.203857 -0.085575 -0.067619 9 8 0 -2.426803 0.345672 0.288009 10 1 0 -3.079690 -0.216951 -0.173227 11 8 0 -1.013989 -1.012738 -0.831007 12 1 0 -0.175671 0.626628 1.662537 13 1 0 -0.250278 1.792824 0.324725 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1514218 1.6923233 1.5516534 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 297.9167129681 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 -0.102899 0.738340 0.573223 2 C 2 1.9255 1.100 1.258274 0.288945 0.041413 3 C 3 1.9255 1.100 1.786367 -1.024440 0.563427 4 H 4 1.4430 1.100 2.684484 -1.309651 0.013365 5 H 5 1.4430 1.100 2.022450 -0.933259 1.630937 6 H 6 1.4430 1.100 1.024238 -1.804290 0.466601 7 O 7 1.7500 1.100 1.859187 0.959700 -0.780453 8 C 8 1.9255 1.100 -1.203857 -0.085575 -0.067619 9 O 9 1.7500 1.100 -2.426803 0.345672 0.288009 10 H 10 1.4430 1.100 -3.079690 -0.216951 -0.173227 11 O 11 1.7500 1.100 -1.013989 -1.012738 -0.831007 12 H 12 1.4430 1.100 -0.175671 0.626628 1.662537 13 H 13 1.4430 1.100 -0.250278 1.792824 0.324725 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.51D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999024 0.035590 0.016555 0.020271 Ang= 5.06 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= 4212675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1156 166. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1079 553. Error on total polarization charges = 0.00439 SCF Done: E(RB3LYP) = -381.727546743 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000744811 -0.000258531 0.000762663 2 6 -0.000701238 0.001688327 0.001708677 3 6 0.001342763 0.000122815 0.000863078 4 1 0.000609550 0.000016261 0.000646202 5 1 0.000378831 -0.000463733 0.000112131 6 1 -0.000074182 -0.000483475 0.000211253 7 8 0.001605697 -0.000045712 -0.002312828 8 6 -0.002132658 -0.000909268 0.001724200 9 8 0.000515038 0.000333599 0.000397389 10 1 0.000129953 0.000027134 -0.000218981 11 8 -0.000825975 0.000726903 -0.003178961 12 1 -0.000087048 -0.000606516 0.000841387 13 1 -0.000015921 -0.000147804 -0.001556210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178961 RMS 0.001052391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007259466 RMS 0.001823076 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.57D-04 DEPred=-5.70D-04 R= 2.76D-01 Trust test= 2.76D-01 RLast= 6.21D-01 DXMaxT set to 6.12D-01 ITU= 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00414 0.00555 0.01926 0.02336 Eigenvalues --- 0.04032 0.05026 0.05720 0.07250 0.07334 Eigenvalues --- 0.08822 0.12919 0.14768 0.16020 0.16122 Eigenvalues --- 0.16156 0.16851 0.24787 0.25100 0.25274 Eigenvalues --- 0.29308 0.29818 0.31057 0.32153 0.32503 Eigenvalues --- 0.32566 0.33045 0.34154 0.38096 0.51791 Eigenvalues --- 0.53852 0.98771 0.99861 RFO step: Lambda=-1.12648816D-03 EMin= 2.89764864D-03 Quartic linear search produced a step of -0.38367. Iteration 1 RMS(Cart)= 0.10940687 RMS(Int)= 0.00435258 Iteration 2 RMS(Cart)= 0.00591559 RMS(Int)= 0.00037967 Iteration 3 RMS(Cart)= 0.00001554 RMS(Int)= 0.00037954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88922 0.00153 0.00173 -0.00372 -0.00199 2.88723 R2 2.86692 0.00191 0.00278 -0.00787 -0.00509 2.86183 R3 2.07387 -0.00053 -0.00105 0.00080 -0.00026 2.07361 R4 2.06613 0.00056 0.00117 0.00459 0.00576 2.07188 R5 2.85115 0.00141 -0.00195 0.01505 0.01310 2.86425 R6 2.30397 -0.00205 -0.00033 -0.00285 -0.00317 2.30080 R7 2.06191 0.00060 0.00032 0.00253 0.00284 2.06475 R8 2.07322 0.00040 0.00085 -0.00018 0.00067 2.07389 R9 2.06869 -0.00049 0.00223 -0.00396 -0.00173 2.06696 R10 2.54099 -0.00030 0.00117 0.00021 0.00138 2.54237 R11 2.29774 -0.00111 -0.00177 0.00284 0.00108 2.29882 R12 1.84725 -0.00001 -0.00001 -0.00041 -0.00042 1.84682 A1 1.91720 0.00726 -0.00253 0.07117 0.06842 1.98562 A2 1.95452 -0.00318 0.00772 -0.03865 -0.03174 1.92278 A3 1.90121 -0.00042 0.00320 -0.02351 -0.02107 1.88014 A4 1.89218 -0.00089 -0.00020 0.00431 0.00438 1.89655 A5 1.90705 -0.00332 -0.00802 0.00703 -0.00095 1.90610 A6 1.89108 0.00039 -0.00074 -0.02059 -0.02196 1.86912 A7 2.03436 0.00337 0.01111 -0.03735 -0.02717 2.00719 A8 2.10780 -0.00317 -0.01277 0.04144 0.02771 2.13551 A9 2.14079 -0.00016 0.00151 -0.00237 -0.00176 2.13903 A10 1.91902 0.00067 0.00254 -0.00258 -0.00004 1.91898 A11 1.91732 -0.00050 0.00033 -0.00380 -0.00347 1.91385 A12 1.92394 -0.00014 -0.00133 0.00257 0.00125 1.92519 A13 1.91254 -0.00041 0.00221 -0.00962 -0.00742 1.90512 A14 1.92011 -0.00001 0.00042 -0.00339 -0.00298 1.91713 A15 1.87034 0.00037 -0.00435 0.01714 0.01279 1.88313 A16 1.95425 -0.00280 -0.00470 -0.00414 -0.00893 1.94532 A17 2.17244 0.00504 0.00433 0.01551 0.01975 2.19219 A18 2.15631 -0.00223 0.00040 -0.01095 -0.01064 2.14567 A19 1.87347 0.00038 0.00061 -0.00295 -0.00234 1.87113 D1 -1.30079 -0.00185 -0.09611 -0.04416 -0.14043 -1.44122 D2 1.81833 -0.00032 -0.10165 0.03984 -0.06132 1.75701 D3 0.80275 -0.00012 -0.09301 -0.01562 -0.10953 0.69321 D4 -2.36132 0.00142 -0.09854 0.06839 -0.03043 -2.39174 D5 2.89416 -0.00191 -0.08677 -0.08110 -0.16776 2.72641 D6 -0.26990 -0.00037 -0.09230 0.00291 -0.08865 -0.35855 D7 -3.05417 -0.00109 -0.01056 -0.04121 -0.05171 -3.10588 D8 0.06694 -0.00050 -0.00888 -0.01943 -0.02813 0.03882 D9 1.08818 -0.00114 -0.01836 -0.04089 -0.05970 1.02848 D10 -2.07389 -0.00055 -0.01669 -0.01910 -0.03612 -2.11001 D11 -0.96950 0.00077 -0.01296 -0.02261 -0.03536 -1.00487 D12 2.15161 0.00136 -0.01129 -0.00083 -0.01179 2.13982 D13 3.00050 0.00109 0.00917 0.08530 0.09414 3.09464 D14 -1.17654 0.00069 0.01377 0.06933 0.08276 -1.09378 D15 0.88068 0.00075 0.00785 0.08955 0.09707 0.97775 D16 -0.11816 -0.00044 0.01514 -0.00103 0.01444 -0.10372 D17 1.98799 -0.00084 0.01973 -0.01701 0.00306 1.99105 D18 -2.23798 -0.00078 0.01382 0.00322 0.01737 -2.22061 D19 3.12268 0.00048 0.00557 0.00050 0.00589 3.12857 D20 0.00135 -0.00020 0.00386 -0.02141 -0.01737 -0.01603 Item Value Threshold Converged? Maximum Force 0.007259 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.368992 0.001800 NO RMS Displacement 0.108822 0.001200 NO Predicted change in Energy=-8.482259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015742 -0.601483 -0.060808 2 6 0 0.118644 -0.613053 1.461082 3 6 0 1.077850 0.414854 2.027353 4 1 0 1.074458 0.366398 3.118891 5 1 0 2.092689 0.213914 1.661118 6 1 0 0.794913 1.419232 1.699406 7 8 0 -0.455385 -1.428398 2.159714 8 6 0 -0.980433 0.443896 -0.580428 9 8 0 -1.096656 0.384085 -1.919427 10 1 0 -1.738024 1.072004 -2.184983 11 8 0 -1.585099 1.250369 0.100609 12 1 0 0.964404 -0.436894 -0.525893 13 1 0 -0.357895 -1.595164 -0.373235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527856 0.000000 3 C 2.566964 1.515695 0.000000 4 H 3.497973 2.149705 1.092618 0.000000 5 H 2.841722 2.149591 1.097453 1.784698 0.000000 6 H 2.799787 2.155069 1.093790 1.789285 1.771575 7 O 2.409936 1.217531 2.401230 2.545924 3.072208 8 C 1.514414 2.548112 3.322332 4.232439 3.810708 9 O 2.365202 3.728146 4.506272 5.486227 4.798039 10 H 3.206078 4.424978 5.109282 6.044751 5.495741 11 O 2.432754 2.868095 3.391419 4.118820 4.127414 12 H 1.097306 2.166660 2.693958 3.733877 2.545505 13 H 1.096394 2.134561 3.444468 4.253740 3.662884 6 7 8 9 10 6 H 0.000000 7 O 3.143902 0.000000 8 C 3.049717 3.359990 0.000000 9 O 4.212542 4.509513 1.345363 0.000000 10 H 4.650249 5.174317 1.882302 0.977296 0.000000 11 O 2.872129 3.562577 1.216482 2.251570 2.297635 12 H 2.902738 3.195522 2.135686 2.619906 3.511762 13 H 3.835543 2.540304 2.142020 2.617995 3.507274 11 12 13 11 O 0.000000 12 H 3.120789 0.000000 13 H 3.134902 1.764474 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 -0.086716 0.642042 0.578999 2 6 0 1.281120 0.263715 0.013101 3 6 0 1.874983 -1.013555 0.572778 4 1 0 2.825561 -1.230113 0.079505 5 1 0 2.046412 -0.899550 1.650747 6 1 0 1.183327 -1.848595 0.428914 7 8 0 1.875200 0.969150 -0.781764 8 6 0 -1.242484 -0.074045 -0.087988 9 8 0 -2.424847 0.325429 0.414446 10 1 0 -3.122532 -0.163158 -0.064747 11 8 0 -1.145541 -0.910522 -0.965904 12 1 0 -0.120590 0.435990 1.656252 13 1 0 -0.212090 1.724021 0.453766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1549613 1.5957587 1.5197784 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 295.5496941308 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 -0.086716 0.642042 0.578999 2 C 2 1.9255 1.100 1.281120 0.263715 0.013101 3 C 3 1.9255 1.100 1.874983 -1.013555 0.572778 4 H 4 1.4430 1.100 2.825561 -1.230113 0.079505 5 H 5 1.4430 1.100 2.046412 -0.899550 1.650747 6 H 6 1.4430 1.100 1.183327 -1.848595 0.428914 7 O 7 1.7500 1.100 1.875200 0.969150 -0.781764 8 C 8 1.9255 1.100 -1.242484 -0.074045 -0.087988 9 O 9 1.7500 1.100 -2.424847 0.325429 0.414446 10 H 10 1.4430 1.100 -3.122532 -0.163158 -0.064747 11 O 11 1.7500 1.100 -1.145541 -0.910522 -0.965904 12 H 12 1.4430 1.100 -0.120590 0.435990 1.656252 13 H 13 1.4430 1.100 -0.212090 1.724021 0.453766 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.52D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999624 -0.025930 -0.008704 0.001868 Ang= -3.14 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= 4341627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1202. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1189 61. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1202. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-14 for 963 933. Error on total polarization charges = 0.00440 SCF Done: E(RB3LYP) = -381.727258867 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -0.001376451 -0.009051196 -0.000591182 2 6 0.007767005 0.006416644 0.002623017 3 6 -0.002720146 -0.002503269 0.004218430 4 1 0.000077436 0.000537715 -0.000147131 5 1 -0.000519949 0.000588883 -0.000655514 6 1 0.000248121 0.001103625 -0.001103496 7 8 -0.001860286 0.000507914 -0.004233064 8 6 -0.001999809 0.003799411 0.002752179 9 8 0.000395892 -0.001267580 -0.000196938 10 1 0.000261576 0.000149386 -0.000122676 11 8 0.001846920 -0.002463324 -0.000077595 12 1 -0.000938036 0.000645197 -0.000293913 13 1 -0.001182272 0.001536593 -0.002172116 ------------------------------------------------------------------- Cartesian Forces: Max 0.009051196 RMS 0.002758526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008111348 RMS 0.002091879 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 14 13 DE= 2.88D-04 DEPred=-8.48D-04 R=-3.39D-01 Trust test=-3.39D-01 RLast= 3.43D-01 DXMaxT set to 3.06D-01 ITU= -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00441 0.00560 0.02284 0.03059 Eigenvalues --- 0.04072 0.05126 0.06197 0.07254 0.07433 Eigenvalues --- 0.10027 0.13709 0.15767 0.16020 0.16107 Eigenvalues --- 0.16306 0.20201 0.24986 0.25191 0.25672 Eigenvalues --- 0.27788 0.29608 0.31080 0.31697 0.32336 Eigenvalues --- 0.32549 0.33006 0.33556 0.37733 0.51791 Eigenvalues --- 0.53850 0.98683 0.99856 RFO step: Lambda=-3.15884384D-04 EMin= 3.32799442D-03 Quartic linear search produced a step of -0.60183. Iteration 1 RMS(Cart)= 0.05961231 RMS(Int)= 0.00151107 Iteration 2 RMS(Cart)= 0.00186892 RMS(Int)= 0.00008594 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00008593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88723 0.00090 0.00120 0.00439 0.00559 2.89282 R2 2.86183 -0.00098 0.00307 0.00319 0.00626 2.86809 R3 2.07361 -0.00062 0.00016 -0.00093 -0.00077 2.07283 R4 2.07188 -0.00040 -0.00347 0.00039 -0.00308 2.06881 R5 2.86425 -0.00116 -0.00789 -0.00035 -0.00823 2.85602 R6 2.30080 -0.00189 0.00191 -0.00108 0.00083 2.30163 R7 2.06475 -0.00017 -0.00171 0.00075 -0.00097 2.06378 R8 2.07389 -0.00037 -0.00040 0.00095 0.00054 2.07443 R9 2.06696 0.00128 0.00104 0.00128 0.00232 2.06929 R10 2.54237 0.00031 -0.00083 0.00038 -0.00045 2.54192 R11 2.29882 -0.00259 -0.00065 -0.00164 -0.00229 2.29653 R12 1.84682 -0.00003 0.00025 -0.00002 0.00024 1.84706 A1 1.98562 -0.00624 -0.04118 0.00573 -0.03534 1.95028 A2 1.92278 0.00210 0.01910 -0.00117 0.01807 1.94084 A3 1.88014 0.00414 0.01268 0.01151 0.02431 1.90444 A4 1.89655 0.00089 -0.00263 -0.00303 -0.00573 1.89083 A5 1.90610 -0.00013 0.00057 -0.01110 -0.01037 1.89573 A6 1.86912 -0.00049 0.01322 -0.00246 0.01077 1.87989 A7 2.00719 0.00701 0.01635 0.01712 0.03372 2.04091 A8 2.13551 -0.00811 -0.01667 -0.01788 -0.03431 2.10119 A9 2.13903 0.00118 0.00106 0.00069 0.00200 2.14103 A10 1.91898 0.00103 0.00002 0.00440 0.00442 1.92340 A11 1.91385 -0.00034 0.00209 -0.00316 -0.00108 1.91277 A12 1.92519 -0.00025 -0.00075 -0.00058 -0.00135 1.92384 A13 1.90512 0.00024 0.00446 0.00009 0.00456 1.90968 A14 1.91713 -0.00004 0.00179 0.00167 0.00345 1.92058 A15 1.88313 -0.00068 -0.00770 -0.00256 -0.01027 1.87285 A16 1.94532 -0.00105 0.00537 -0.00707 -0.00168 1.94365 A17 2.19219 -0.00137 -0.01189 0.00799 -0.00387 2.18832 A18 2.14567 0.00242 0.00640 -0.00092 0.00551 2.15118 A19 1.87113 0.00020 0.00141 0.00208 0.00349 1.87462 D1 -1.44122 0.00136 0.08452 -0.00097 0.08337 -1.35786 D2 1.75701 -0.00023 0.03691 0.00021 0.03704 1.79404 D3 0.69321 -0.00034 0.06592 -0.00172 0.06423 0.75744 D4 -2.39174 -0.00193 0.01831 -0.00054 0.01789 -2.37385 D5 2.72641 0.00258 0.10096 0.00127 0.10223 2.82864 D6 -0.35855 0.00099 0.05335 0.00245 0.05590 -0.30265 D7 -3.10588 -0.00059 0.03112 -0.01084 0.02023 -3.08565 D8 0.03882 -0.00068 0.01693 -0.00909 0.00774 0.04655 D9 1.02848 0.00033 0.03593 -0.01103 0.02501 1.05349 D10 -2.11001 0.00024 0.02174 -0.00927 0.01253 -2.09749 D11 -1.00487 0.00048 0.02128 -0.00028 0.02101 -0.98386 D12 2.13982 0.00039 0.00709 0.00147 0.00852 2.14835 D13 3.09464 -0.00080 -0.05665 -0.00986 -0.06656 3.02808 D14 -1.09378 -0.00007 -0.04981 -0.00899 -0.05885 -1.15263 D15 0.97775 -0.00127 -0.05842 -0.01444 -0.07291 0.90484 D16 -0.10372 0.00045 -0.00869 -0.01172 -0.02036 -0.12408 D17 1.99105 0.00118 -0.00184 -0.01084 -0.01264 1.97841 D18 -2.22061 -0.00001 -0.01045 -0.01630 -0.02670 -2.24731 D19 3.12857 0.00022 -0.00354 0.00681 0.00335 3.13192 D20 -0.01603 0.00031 0.01046 0.00513 0.01551 -0.00052 Item Value Threshold Converged? Maximum Force 0.008111 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.183561 0.001800 NO RMS Displacement 0.059652 0.001200 NO Predicted change in Energy=-3.692613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000485 -0.640671 -0.081887 2 6 0 0.152077 -0.626335 1.441238 3 6 0 1.054255 0.434229 2.028964 4 1 0 0.993914 0.418796 3.119294 5 1 0 2.090727 0.249355 1.718187 6 1 0 0.772383 1.422725 1.651485 7 8 0 -0.428325 -1.449245 2.126371 8 6 0 -0.945631 0.445237 -0.562504 9 8 0 -1.128242 0.381972 -1.893673 10 1 0 -1.749043 1.096320 -2.137942 11 8 0 -1.487962 1.270291 0.146051 12 1 0 0.967292 -0.500594 -0.578847 13 1 0 -0.397234 -1.612319 -0.393339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530814 0.000000 3 C 2.592987 1.511339 0.000000 4 H 3.515517 2.148688 1.092107 0.000000 5 H 2.899238 2.145203 1.097741 1.787403 0.000000 6 H 2.803481 2.151193 1.095019 1.792041 1.766148 7 O 2.390239 1.217972 2.398960 2.549164 3.065531 8 C 1.517726 2.523532 3.273435 4.161511 3.802551 9 O 2.366475 3.711810 4.489222 5.443780 4.839926 10 H 3.209666 4.403672 5.065565 5.968364 5.507351 11 O 2.432349 2.822132 3.272191 3.965466 4.039918 12 H 1.096897 2.182001 2.771667 3.810804 2.664750 13 H 1.094766 2.153968 3.487511 4.289442 3.756904 6 7 8 9 10 6 H 0.000000 7 O 3.148877 0.000000 8 C 2.967963 3.329672 0.000000 9 O 4.154960 4.472583 1.345125 0.000000 10 H 4.563319 5.138926 1.884511 0.977422 0.000000 11 O 2.720060 3.527091 1.215273 2.253661 2.305440 12 H 2.951529 3.188399 2.134043 2.626586 3.515592 13 H 3.841979 2.525173 2.136092 2.600494 3.493959 11 12 13 11 O 0.000000 12 H 3.112842 0.000000 13 H 3.128908 1.769824 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 -0.097390 0.703297 0.564298 2 6 0 1.271441 0.275799 0.028631 3 6 0 1.848454 -1.010528 0.573208 4 1 0 2.764382 -1.269485 0.037751 5 1 0 2.071630 -0.890737 1.641327 6 1 0 1.118362 -1.821514 0.481925 7 8 0 1.854640 0.963163 -0.790431 8 6 0 -1.223738 -0.086317 -0.077061 9 8 0 -2.426079 0.342387 0.347144 10 1 0 -3.104851 -0.195753 -0.105656 11 8 0 -1.082897 -0.986990 -0.880702 12 1 0 -0.157478 0.569355 1.651327 13 1 0 -0.249964 1.766143 0.350780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1436328 1.6435449 1.5301423 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 296.5384793863 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 -0.097390 0.703297 0.564298 2 C 2 1.9255 1.100 1.271441 0.275799 0.028631 3 C 3 1.9255 1.100 1.848454 -1.010528 0.573208 4 H 4 1.4430 1.100 2.764382 -1.269485 0.037751 5 H 5 1.4430 1.100 2.071630 -0.890737 1.641327 6 H 6 1.4430 1.100 1.118362 -1.821514 0.481925 7 O 7 1.7500 1.100 1.854640 0.963163 -0.790431 8 C 8 1.9255 1.100 -1.223738 -0.086317 -0.077061 9 O 9 1.7500 1.100 -2.426079 0.342387 0.347144 10 H 10 1.4430 1.100 -3.104851 -0.195753 -0.105656 11 O 11 1.7500 1.100 -1.082897 -0.986990 -0.880702 12 H 12 1.4430 1.100 -0.157478 0.569355 1.651327 13 H 13 1.4430 1.100 -0.249964 1.766143 0.350780 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999968 -0.005727 -0.005469 -0.000591 Ang= -0.91 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999787 0.020245 0.003199 -0.002529 Ang= 2.37 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= 4219788. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1181. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1153 1037. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1063 661. Error on total polarization charges = 0.00437 SCF Done: E(RB3LYP) = -381.727984375 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000217875 -0.000693149 0.000336788 2 6 0.000200624 0.001188314 -0.000087466 3 6 -0.000285186 -0.000399950 0.000031866 4 1 0.000085483 -0.000115854 -0.000180769 5 1 -0.000177138 0.000068827 -0.000101796 6 1 0.000032428 0.000047989 -0.000104676 7 8 0.000078210 -0.000261520 -0.000385797 8 6 -0.000596235 0.000438655 0.001403088 9 8 0.000239910 -0.000148477 -0.000470703 10 1 0.000097156 -0.000046589 0.000001593 11 8 0.000506479 -0.000379901 -0.000425705 12 1 -0.000038378 0.000088651 0.000086077 13 1 0.000074522 0.000213004 -0.000102502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403088 RMS 0.000397775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828145 RMS 0.000267299 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 Update second derivatives using D2CorX and points 11 12 14 13 15 DE= -4.38D-04 DEPred=-3.69D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.1463D-01 4.1530D-01 Trust test= 1.19D+00 RLast= 1.38D-01 DXMaxT set to 4.15D-01 ITU= 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00438 0.00556 0.02283 0.03112 Eigenvalues --- 0.03992 0.05053 0.06335 0.07188 0.07446 Eigenvalues --- 0.09726 0.13405 0.15761 0.16006 0.16097 Eigenvalues --- 0.16308 0.20448 0.23849 0.25189 0.25354 Eigenvalues --- 0.26435 0.29933 0.31399 0.32090 0.32549 Eigenvalues --- 0.32965 0.33008 0.33761 0.37524 0.51792 Eigenvalues --- 0.53965 0.98581 0.99467 RFO step: Lambda=-3.30672646D-05 EMin= 2.36869611D-03 Quartic linear search produced a step of 0.01015. Iteration 1 RMS(Cart)= 0.01839670 RMS(Int)= 0.00015241 Iteration 2 RMS(Cart)= 0.00018774 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89282 -0.00083 0.00004 -0.00243 -0.00239 2.89043 R2 2.86809 -0.00041 0.00001 -0.00148 -0.00147 2.86662 R3 2.07283 -0.00006 -0.00001 0.00000 -0.00001 2.07283 R4 2.06881 -0.00019 0.00003 -0.00032 -0.00029 2.06851 R5 2.85602 -0.00062 0.00005 -0.00134 -0.00129 2.85473 R6 2.30163 -0.00008 -0.00002 -0.00023 -0.00025 2.30138 R7 2.06378 -0.00018 0.00002 -0.00034 -0.00032 2.06347 R8 2.07443 -0.00015 0.00001 -0.00022 -0.00021 2.07422 R9 2.06929 0.00007 0.00001 0.00001 0.00001 2.06930 R10 2.54192 0.00043 0.00001 0.00083 0.00084 2.54275 R11 2.29653 -0.00073 -0.00001 -0.00061 -0.00062 2.29591 R12 1.84706 -0.00010 -0.00000 -0.00019 -0.00019 1.84687 A1 1.95028 -0.00020 0.00034 0.00347 0.00380 1.95408 A2 1.94084 -0.00005 -0.00014 -0.00411 -0.00424 1.93660 A3 1.90444 0.00025 0.00003 0.00221 0.00223 1.90668 A4 1.89083 -0.00005 -0.00001 -0.00204 -0.00205 1.88877 A5 1.89573 0.00007 -0.00011 0.00093 0.00081 1.89654 A6 1.87989 -0.00001 -0.00011 -0.00052 -0.00064 1.87926 A7 2.04091 -0.00002 0.00007 0.00014 0.00020 2.04111 A8 2.10119 -0.00044 -0.00007 -0.00178 -0.00186 2.09933 A9 2.14103 0.00046 0.00000 0.00155 0.00154 2.14258 A10 1.92340 0.00000 0.00004 0.00019 0.00024 1.92364 A11 1.91277 -0.00011 -0.00005 -0.00224 -0.00229 1.91048 A12 1.92384 0.00001 -0.00000 0.00086 0.00086 1.92470 A13 1.90968 0.00005 -0.00003 -0.00041 -0.00044 1.90924 A14 1.92058 0.00011 0.00000 0.00149 0.00149 1.92207 A15 1.87285 -0.00005 0.00003 0.00008 0.00010 1.87296 A16 1.94365 -0.00064 -0.00011 -0.00311 -0.00322 1.94043 A17 2.18832 0.00028 0.00016 0.00216 0.00232 2.19064 A18 2.15118 0.00036 -0.00005 0.00097 0.00092 2.15209 A19 1.87462 0.00003 0.00001 0.00027 0.00028 1.87490 D1 -1.35786 0.00013 -0.00058 0.02495 0.02438 -1.33347 D2 1.79404 0.00027 -0.00025 0.03365 0.03340 1.82744 D3 0.75744 -0.00011 -0.00046 0.02187 0.02141 0.77885 D4 -2.37385 0.00003 -0.00013 0.03056 0.03043 -2.34342 D5 2.82864 -0.00000 -0.00067 0.02013 0.01946 2.84810 D6 -0.30265 0.00014 -0.00033 0.02882 0.02848 -0.27417 D7 -3.08565 -0.00029 -0.00032 -0.01177 -0.01210 -3.09775 D8 0.04655 -0.00005 -0.00021 -0.00826 -0.00846 0.03809 D9 1.05349 -0.00006 -0.00035 -0.00746 -0.00782 1.04568 D10 -2.09749 0.00019 -0.00024 -0.00394 -0.00418 -2.10167 D11 -0.98386 -0.00006 -0.00015 -0.00624 -0.00638 -0.99024 D12 2.14835 0.00019 -0.00003 -0.00272 -0.00275 2.14560 D13 3.02808 0.00018 0.00028 0.01409 0.01437 3.04245 D14 -1.15263 0.00018 0.00024 0.01227 0.01252 -1.14010 D15 0.90484 0.00004 0.00025 0.01153 0.01178 0.91662 D16 -0.12408 0.00003 -0.00006 0.00516 0.00509 -0.11898 D17 1.97841 0.00002 -0.00010 0.00334 0.00324 1.98165 D18 -2.24731 -0.00011 -0.00009 0.00260 0.00250 -2.24481 D19 3.13192 0.00016 0.00009 0.00272 0.00282 3.13474 D20 -0.00052 -0.00008 -0.00002 -0.00071 -0.00073 -0.00125 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.052632 0.001800 NO RMS Displacement 0.018399 0.001200 NO Predicted change in Energy=-1.696287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009121 -0.647073 -0.077112 2 6 0 0.153524 -0.631004 1.443680 3 6 0 1.047062 0.439213 2.025325 4 1 0 1.005609 0.413595 3.116176 5 1 0 2.080578 0.271600 1.695868 6 1 0 0.744531 1.426114 1.659832 7 8 0 -0.406052 -1.467036 2.130015 8 6 0 -0.942176 0.447408 -0.559450 9 8 0 -1.116748 0.385011 -1.892185 10 1 0 -1.727931 1.105798 -2.141334 11 8 0 -1.478816 1.278779 0.145479 12 1 0 0.958788 -0.517365 -0.576614 13 1 0 -0.415522 -1.615279 -0.386281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529549 0.000000 3 C 2.591483 1.510657 0.000000 4 H 3.514510 2.148134 1.091939 0.000000 5 H 2.890374 2.142855 1.097629 1.786896 0.000000 6 H 2.807680 2.151219 1.095027 1.792845 1.766132 7 O 2.387740 1.217839 2.399226 2.549917 3.065072 8 C 1.516947 2.525087 3.261626 4.159957 3.775501 9 O 2.363583 3.711317 4.475702 5.439568 4.807274 10 H 3.207472 4.405529 5.050344 5.965970 5.470352 11 O 2.432788 2.827920 3.258644 3.968118 4.010911 12 H 1.096893 2.177832 2.773612 3.808620 2.654253 13 H 1.094610 2.154384 3.489404 4.289890 3.758480 6 7 8 9 10 6 H 0.000000 7 O 3.148846 0.000000 8 C 2.954329 3.344510 0.000000 9 O 4.143077 4.484781 1.345567 0.000000 10 H 4.545826 5.158611 1.885006 0.977320 0.000000 11 O 2.694113 3.553690 1.214943 2.254327 2.306836 12 H 2.970641 3.176556 2.131840 2.617796 3.507344 13 H 3.844785 2.520677 2.135891 2.600120 3.493836 11 12 13 11 O 0.000000 12 H 3.112790 0.000000 13 H 3.128727 1.769285 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 -0.095474 0.712488 0.547071 2 6 0 1.273732 0.272085 0.026647 3 6 0 1.830512 -1.021190 0.573931 4 1 0 2.757450 -1.280990 0.058548 5 1 0 2.029702 -0.908351 1.647421 6 1 0 1.098104 -1.827414 0.461390 7 8 0 1.876236 0.961402 -0.776448 8 6 0 -1.223905 -0.083260 -0.081068 9 8 0 -2.422913 0.353014 0.346245 10 1 0 -3.105857 -0.189658 -0.094491 11 8 0 -1.089108 -0.994641 -0.873091 12 1 0 -0.157713 0.595025 1.635879 13 1 0 -0.244601 1.772446 0.318116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1452520 1.6466027 1.5250119 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 296.5685816657 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 -0.095474 0.712488 0.547071 2 C 2 1.9255 1.100 1.273732 0.272085 0.026647 3 C 3 1.9255 1.100 1.830512 -1.021190 0.573931 4 H 4 1.4430 1.100 2.757450 -1.280990 0.058548 5 H 5 1.4430 1.100 2.029702 -0.908351 1.647421 6 H 6 1.4430 1.100 1.098104 -1.827414 0.461390 7 O 7 1.7500 1.100 1.876236 0.961402 -0.776448 8 C 8 1.9255 1.100 -1.223905 -0.083260 -0.081068 9 O 9 1.7500 1.100 -2.422913 0.353014 0.346245 10 H 10 1.4430 1.100 -3.105857 -0.189658 -0.094491 11 O 11 1.7500 1.100 -1.089108 -0.994641 -0.873091 12 H 12 1.4430 1.100 -0.157713 0.595025 1.635879 13 H 13 1.4430 1.100 -0.244601 1.772446 0.318116 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.52D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001715 0.001283 0.002419 Ang= 0.37 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= 4241163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1178 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-15 for 1085 556. Error on total polarization charges = 0.00436 SCF Done: E(RB3LYP) = -381.728003299 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000010340 -0.000316224 0.000166665 2 6 0.000363649 0.000391021 -0.000394884 3 6 -0.000160031 -0.000264899 0.000127949 4 1 -0.000005636 -0.000004046 -0.000080192 5 1 -0.000053192 0.000141237 -0.000048449 6 1 0.000020158 -0.000018127 -0.000003416 7 8 -0.000229622 -0.000243075 0.000330947 8 6 -0.000098223 0.000403702 0.000568110 9 8 -0.000058774 0.000046667 -0.000297218 10 1 -0.000005086 -0.000015194 -0.000033291 11 8 0.000168052 -0.000286396 -0.000276908 12 1 0.000012060 0.000040973 -0.000112196 13 1 0.000036305 0.000124361 0.000052884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568110 RMS 0.000211614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458773 RMS 0.000118780 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 11 12 14 13 15 16 DE= -1.89D-05 DEPred=-1.70D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 6.9845D-01 2.1772D-01 Trust test= 1.12D+00 RLast= 7.26D-02 DXMaxT set to 4.15D-01 ITU= 1 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00203 0.00393 0.00530 0.02284 0.03226 Eigenvalues --- 0.04128 0.05067 0.06310 0.07203 0.07430 Eigenvalues --- 0.09670 0.13646 0.15774 0.16032 0.16098 Eigenvalues --- 0.16345 0.20529 0.23986 0.25216 0.25669 Eigenvalues --- 0.26434 0.29992 0.31437 0.32159 0.32535 Eigenvalues --- 0.32624 0.33599 0.33924 0.37449 0.51792 Eigenvalues --- 0.53692 0.98239 1.00211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-5.97905360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51707 -0.51707 Iteration 1 RMS(Cart)= 0.00993434 RMS(Int)= 0.00005045 Iteration 2 RMS(Cart)= 0.00005937 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 -0.00008 -0.00124 0.00080 -0.00044 2.88999 R2 2.86662 0.00012 -0.00076 0.00110 0.00034 2.86695 R3 2.07283 0.00006 -0.00000 0.00027 0.00026 2.07309 R4 2.06851 -0.00014 -0.00015 -0.00026 -0.00041 2.06810 R5 2.85473 -0.00022 -0.00067 -0.00010 -0.00077 2.85396 R6 2.30138 0.00046 -0.00013 0.00060 0.00047 2.30185 R7 2.06347 -0.00008 -0.00016 -0.00005 -0.00021 2.06325 R8 2.07422 -0.00005 -0.00011 0.00002 -0.00009 2.07413 R9 2.06930 -0.00002 0.00001 -0.00016 -0.00015 2.06915 R10 2.54275 0.00033 0.00043 0.00036 0.00079 2.54355 R11 2.29591 -0.00043 -0.00032 -0.00024 -0.00056 2.29535 R12 1.84687 0.00000 -0.00010 0.00008 -0.00002 1.84684 A1 1.95408 -0.00005 0.00197 -0.00049 0.00148 1.95556 A2 1.93660 0.00010 -0.00219 0.00180 -0.00039 1.93621 A3 1.90668 -0.00001 0.00116 -0.00084 0.00031 1.90699 A4 1.88877 -0.00009 -0.00106 -0.00005 -0.00111 1.88766 A5 1.89654 0.00005 0.00042 -0.00055 -0.00014 1.89640 A6 1.87926 -0.00000 -0.00033 0.00011 -0.00022 1.87904 A7 2.04111 0.00005 0.00010 0.00061 0.00071 2.04181 A8 2.09933 0.00007 -0.00096 0.00067 -0.00030 2.09903 A9 2.14258 -0.00012 0.00080 -0.00122 -0.00042 2.14215 A10 1.92364 -0.00000 0.00012 0.00014 0.00026 1.92390 A11 1.91048 0.00010 -0.00118 0.00148 0.00030 1.91078 A12 1.92470 -0.00003 0.00044 -0.00074 -0.00030 1.92440 A13 1.90924 0.00001 -0.00023 0.00047 0.00024 1.90947 A14 1.92207 0.00000 0.00077 -0.00055 0.00022 1.92230 A15 1.87296 -0.00009 0.00005 -0.00080 -0.00075 1.87221 A16 1.94043 0.00002 -0.00166 0.00108 -0.00058 1.93985 A17 2.19064 0.00003 0.00120 -0.00031 0.00088 2.19153 A18 2.15209 -0.00005 0.00048 -0.00078 -0.00030 2.15179 A19 1.87490 0.00007 0.00014 0.00041 0.00055 1.87545 D1 -1.33347 0.00010 0.01261 0.00075 0.01336 -1.32011 D2 1.82744 0.00005 0.01727 -0.00303 0.01424 1.84168 D3 0.77885 0.00001 0.01107 0.00161 0.01268 0.79153 D4 -2.34342 -0.00003 0.01573 -0.00216 0.01357 -2.32986 D5 2.84810 0.00007 0.01006 0.00232 0.01238 2.86048 D6 -0.27417 0.00002 0.01472 -0.00146 0.01326 -0.26091 D7 -3.09775 0.00001 -0.00625 0.00150 -0.00476 -3.10250 D8 0.03809 0.00001 -0.00438 -0.00025 -0.00462 0.03347 D9 1.04568 -0.00002 -0.00404 -0.00042 -0.00446 1.04122 D10 -2.10167 -0.00002 -0.00216 -0.00217 -0.00433 -2.10600 D11 -0.99024 0.00000 -0.00330 -0.00023 -0.00353 -0.99376 D12 2.14560 0.00000 -0.00142 -0.00197 -0.00339 2.14221 D13 3.04245 -0.00002 0.00743 0.00115 0.00859 3.05103 D14 -1.14010 0.00006 0.00647 0.00276 0.00924 -1.13087 D15 0.91662 -0.00001 0.00609 0.00224 0.00833 0.92495 D16 -0.11898 0.00003 0.00263 0.00505 0.00768 -0.11130 D17 1.98165 0.00011 0.00168 0.00666 0.00833 1.98998 D18 -2.24481 0.00004 0.00129 0.00614 0.00743 -2.23739 D19 3.13474 -0.00001 0.00146 -0.00173 -0.00027 3.13446 D20 -0.00125 -0.00001 -0.00038 -0.00003 -0.00040 -0.00166 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.030623 0.001800 NO RMS Displacement 0.009934 0.001200 NO Predicted change in Energy=-2.990711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012319 -0.650995 -0.075355 2 6 0 0.155162 -0.633789 1.444668 3 6 0 1.043484 0.441357 2.024154 4 1 0 1.012232 0.409564 3.115068 5 1 0 2.075479 0.286044 1.684225 6 1 0 0.728326 1.427104 1.666540 7 8 0 -0.396464 -1.474106 2.132643 8 6 0 -0.938956 0.448762 -0.558626 9 8 0 -1.111796 0.386997 -1.892039 10 1 0 -1.718889 1.110666 -2.142782 11 8 0 -1.472202 1.283153 0.144795 12 1 0 0.955144 -0.528145 -0.577751 13 1 0 -0.425474 -1.616852 -0.382142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529318 0.000000 3 C 2.591503 1.510251 0.000000 4 H 3.514725 2.147881 1.091825 0.000000 5 H 2.886704 2.142684 1.097583 1.786915 0.000000 6 H 2.810916 2.150587 1.094947 1.792826 1.765546 7 O 2.387537 1.218086 2.398795 2.549078 3.067525 8 C 1.517126 2.526300 3.255898 4.159892 3.760807 9 O 2.363603 3.712250 4.470431 5.439038 4.791511 10 H 3.207816 4.407379 5.044009 5.966201 5.451900 11 O 2.433239 2.830662 3.251044 3.969647 3.993759 12 H 1.097032 2.177455 2.778065 3.810443 2.652280 13 H 1.094393 2.154248 3.490604 4.289970 3.761070 6 7 8 9 10 6 H 0.000000 7 O 3.146335 0.000000 8 C 2.947600 3.351812 0.000000 9 O 4.139004 4.491489 1.345986 0.000000 10 H 4.538714 5.168086 1.885727 0.977308 0.000000 11 O 2.679320 3.565281 1.214645 2.254258 2.307296 12 H 2.985178 3.172999 2.131274 2.614781 3.505065 13 H 3.846300 2.519000 2.135783 2.601199 3.494586 11 12 13 11 O 0.000000 12 H 3.113661 0.000000 13 H 3.127832 1.769083 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 -0.094668 0.717693 0.539655 2 6 0 1.275145 0.271128 0.026812 3 6 0 1.822310 -1.025841 0.573932 4 1 0 2.755450 -1.284591 0.069570 5 1 0 2.006982 -0.919921 1.650670 6 1 0 1.089826 -1.829794 0.447296 7 8 0 1.886562 0.959767 -0.770483 8 6 0 -1.223962 -0.082114 -0.082175 9 8 0 -2.422490 0.357531 0.344349 10 1 0 -3.106735 -0.187182 -0.091801 11 8 0 -1.091184 -0.998469 -0.868321 12 1 0 -0.159371 0.610130 1.629483 13 1 0 -0.242203 1.775527 0.301085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1473668 1.6476638 1.5221903 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 296.5557356952 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 -0.094668 0.717693 0.539655 2 C 2 1.9255 1.100 1.275145 0.271128 0.026812 3 C 3 1.9255 1.100 1.822310 -1.025841 0.573932 4 H 4 1.4430 1.100 2.755450 -1.284591 0.069570 5 H 5 1.4430 1.100 2.006982 -0.919921 1.650670 6 H 6 1.4430 1.100 1.089826 -1.829794 0.447296 7 O 7 1.7500 1.100 1.886562 0.959767 -0.770483 8 C 8 1.9255 1.100 -1.223962 -0.082114 -0.082175 9 O 9 1.7500 1.100 -2.422490 0.357531 0.344349 10 H 10 1.4430 1.100 -3.106735 -0.187182 -0.091801 11 O 11 1.7500 1.100 -1.091184 -0.998469 -0.868321 12 H 12 1.4430 1.100 -0.159371 0.610130 1.629483 13 H 13 1.4430 1.100 -0.242203 1.775527 0.301085 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.52D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000959 0.000698 0.001074 Ang= 0.18 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= 4276908. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1181. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 921 358. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1090 556. Error on total polarization charges = 0.00436 SCF Done: E(RB3LYP) = -381.728006910 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000034071 0.000007323 0.000023408 2 6 0.000148998 0.000005819 -0.000188085 3 6 0.000060853 -0.000155726 0.000050642 4 1 -0.000044464 -0.000002516 -0.000023317 5 1 -0.000015766 0.000114255 -0.000012535 6 1 -0.000037802 0.000024381 0.000013549 7 8 -0.000142700 -0.000061555 0.000171744 8 6 0.000012154 0.000201844 0.000053392 9 8 0.000002950 -0.000032458 -0.000117710 10 1 -0.000004354 -0.000011670 0.000040813 11 8 -0.000007642 -0.000075184 -0.000023456 12 1 -0.000006365 -0.000007696 -0.000040952 13 1 0.000000066 -0.000006818 0.000052507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201844 RMS 0.000077303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203748 RMS 0.000052100 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 11 14 13 15 16 17 DE= -3.61D-06 DEPred=-2.99D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 6.9845D-01 1.1938D-01 Trust test= 1.21D+00 RLast= 3.98D-02 DXMaxT set to 4.15D-01 ITU= 1 1 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00146 0.00320 0.00515 0.02285 0.03160 Eigenvalues --- 0.04307 0.05166 0.06393 0.07242 0.07505 Eigenvalues --- 0.09895 0.13482 0.15710 0.16053 0.16246 Eigenvalues --- 0.16634 0.20988 0.24119 0.25362 0.26079 Eigenvalues --- 0.26560 0.30056 0.31375 0.32194 0.32548 Eigenvalues --- 0.33188 0.33538 0.35193 0.37588 0.51781 Eigenvalues --- 0.53667 0.97871 1.00003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-3.97939814D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30102 -1.41828 0.11726 Iteration 1 RMS(Cart)= 0.01081754 RMS(Int)= 0.00007710 Iteration 2 RMS(Cart)= 0.00008350 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88999 -0.00000 -0.00029 -0.00016 -0.00044 2.88955 R2 2.86695 0.00008 0.00061 -0.00027 0.00034 2.86730 R3 2.07309 0.00001 0.00034 -0.00029 0.00006 2.07315 R4 2.06810 -0.00001 -0.00050 0.00034 -0.00016 2.06794 R5 2.85396 -0.00002 -0.00085 0.00032 -0.00053 2.85343 R6 2.30185 0.00020 0.00064 -0.00016 0.00048 2.30233 R7 2.06325 -0.00003 -0.00024 0.00002 -0.00022 2.06303 R8 2.07413 -0.00002 -0.00009 -0.00009 -0.00018 2.07395 R9 2.06915 0.00003 -0.00020 0.00028 0.00008 2.06923 R10 2.54355 0.00008 0.00093 -0.00030 0.00063 2.54418 R11 2.29535 -0.00006 -0.00066 0.00026 -0.00040 2.29494 R12 1.84684 -0.00002 -0.00001 -0.00010 -0.00010 1.84674 A1 1.95556 0.00003 0.00148 0.00008 0.00156 1.95712 A2 1.93621 0.00004 -0.00001 0.00008 0.00007 1.93629 A3 1.90699 -0.00007 0.00014 -0.00081 -0.00067 1.90632 A4 1.88766 -0.00004 -0.00121 0.00068 -0.00052 1.88714 A5 1.89640 0.00002 -0.00028 -0.00001 -0.00028 1.89611 A6 1.87904 0.00001 -0.00021 -0.00002 -0.00023 1.87881 A7 2.04181 0.00004 0.00090 -0.00018 0.00072 2.04254 A8 2.09903 0.00005 -0.00017 -0.00003 -0.00020 2.09884 A9 2.14215 -0.00009 -0.00073 0.00023 -0.00051 2.14164 A10 1.92390 -0.00005 0.00031 -0.00058 -0.00027 1.92364 A11 1.91078 0.00014 0.00066 0.00117 0.00183 1.91261 A12 1.92440 -0.00004 -0.00049 -0.00061 -0.00110 1.92330 A13 1.90947 0.00001 0.00036 0.00038 0.00073 1.91021 A14 1.92230 -0.00001 0.00011 -0.00048 -0.00037 1.92193 A15 1.87221 -0.00005 -0.00098 0.00017 -0.00081 1.87140 A16 1.93985 -0.00001 -0.00038 -0.00052 -0.00089 1.93896 A17 2.19153 -0.00000 0.00088 -0.00011 0.00077 2.19229 A18 2.15179 0.00001 -0.00050 0.00063 0.00012 2.15191 A19 1.87545 -0.00007 0.00068 -0.00127 -0.00059 1.87486 D1 -1.32011 0.00004 0.01452 -0.00298 0.01154 -1.30857 D2 1.84168 -0.00001 0.01461 -0.00413 0.01049 1.85217 D3 0.79153 0.00004 0.01399 -0.00199 0.01200 0.80354 D4 -2.32986 -0.00001 0.01408 -0.00314 0.01095 -2.31891 D5 2.86048 0.00003 0.01382 -0.00248 0.01134 2.87182 D6 -0.26091 -0.00002 0.01391 -0.00362 0.01029 -0.25062 D7 -3.10250 0.00005 -0.00477 -0.00043 -0.00520 -3.10771 D8 0.03347 0.00001 -0.00502 -0.00099 -0.00601 0.02746 D9 1.04122 0.00000 -0.00489 -0.00106 -0.00595 1.03527 D10 -2.10600 -0.00004 -0.00514 -0.00162 -0.00676 -2.11275 D11 -0.99376 0.00000 -0.00384 -0.00140 -0.00524 -0.99900 D12 2.14221 -0.00004 -0.00409 -0.00195 -0.00605 2.13616 D13 3.05103 -0.00005 0.00949 0.00309 0.01257 3.06361 D14 -1.13087 0.00003 0.01055 0.00393 0.01448 -1.11639 D15 0.92495 0.00002 0.00946 0.00448 0.01394 0.93889 D16 -0.11130 0.00000 0.00940 0.00426 0.01366 -0.09764 D17 1.98998 0.00008 0.01046 0.00510 0.01557 2.00555 D18 -2.23739 0.00007 0.00937 0.00566 0.01503 -2.22236 D19 3.13446 -0.00004 -0.00068 -0.00075 -0.00143 3.13304 D20 -0.00166 0.00000 -0.00044 -0.00021 -0.00065 -0.00230 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.033546 0.001800 NO RMS Displacement 0.010818 0.001200 NO Predicted change in Energy=-1.959698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015237 -0.654440 -0.073703 2 6 0 0.156500 -0.636022 1.445594 3 6 0 1.040938 0.442968 2.023148 4 1 0 1.022290 0.402323 3.113941 5 1 0 2.070525 0.302963 1.669834 6 1 0 0.710574 1.427963 1.677251 7 8 0 -0.390188 -1.478425 2.135405 8 6 0 -0.935682 0.450115 -0.558433 9 8 0 -1.105471 0.388745 -1.892593 10 1 0 -1.709546 1.114509 -2.144354 11 8 0 -1.467228 1.286543 0.143484 12 1 0 0.951682 -0.539267 -0.579020 13 1 0 -0.435433 -1.618214 -0.377157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529084 0.000000 3 C 2.591639 1.509972 0.000000 4 H 3.514866 2.147354 1.091709 0.000000 5 H 2.882177 2.143704 1.097489 1.787208 0.000000 6 H 2.815856 2.149581 1.094989 1.792535 1.764978 7 O 2.387404 1.218339 2.398431 2.547516 3.073305 8 C 1.517308 2.527584 3.251406 4.162003 3.744878 9 O 2.363304 3.712979 4.465763 5.439939 4.773384 10 H 3.207406 4.408425 5.038273 5.968232 5.430982 11 O 2.433693 2.833415 3.245867 3.975319 3.976540 12 H 1.097061 2.177324 2.782810 3.811763 2.649246 13 H 1.094307 2.153487 3.491361 4.288972 3.763099 6 7 8 9 10 6 H 0.000000 7 O 3.141445 0.000000 8 C 2.943575 3.357618 0.000000 9 O 4.137848 4.496969 1.346320 0.000000 10 H 4.534302 5.174973 1.885584 0.977252 0.000000 11 O 2.667445 3.573908 1.214430 2.254444 2.307057 12 H 3.003146 3.170290 2.131066 2.611237 3.502481 13 H 3.848781 2.516855 2.135671 2.602572 3.494870 11 12 13 11 O 0.000000 12 H 3.115561 0.000000 13 H 3.126224 1.768888 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 -0.094115 0.722010 0.533362 2 6 0 1.276455 0.270576 0.027554 3 6 0 1.815712 -1.029404 0.574609 4 1 0 2.756972 -1.283794 0.083546 5 1 0 1.981689 -0.933125 1.655194 6 1 0 1.085834 -1.832568 0.428983 7 8 0 1.894824 0.957835 -0.765948 8 6 0 -1.224061 -0.081351 -0.083126 9 8 0 -2.421928 0.360636 0.343885 10 1 0 -3.106761 -0.185401 -0.089555 11 8 0 -1.092964 -1.000734 -0.865680 12 1 0 -0.161296 0.624163 1.623984 13 1 0 -0.239846 1.777843 0.285397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1483923 1.6482743 1.5201987 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 296.5422437161 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 -0.094115 0.722010 0.533362 2 C 2 1.9255 1.100 1.276455 0.270576 0.027554 3 C 3 1.9255 1.100 1.815712 -1.029404 0.574609 4 H 4 1.4430 1.100 2.756972 -1.283794 0.083546 5 H 5 1.4430 1.100 1.981689 -0.933125 1.655194 6 H 6 1.4430 1.100 1.085834 -1.832568 0.428983 7 O 7 1.7500 1.100 1.894824 0.957835 -0.765948 8 C 8 1.9255 1.100 -1.224061 -0.081351 -0.083126 9 O 9 1.7500 1.100 -2.421928 0.360636 0.343885 10 H 10 1.4430 1.100 -3.106761 -0.185401 -0.089555 11 O 11 1.7500 1.100 -1.092964 -1.000734 -0.865680 12 H 12 1.4430 1.100 -0.161296 0.624163 1.623984 13 H 13 1.4430 1.100 -0.239846 1.777843 0.285397 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.53D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000662 0.000618 0.000859 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= 4255443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1154 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1087 555. Error on total polarization charges = 0.00436 SCF Done: E(RB3LYP) = -381.728009212 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000022924 0.000133270 -0.000035096 2 6 -0.000055224 -0.000204996 0.000045295 3 6 0.000190566 -0.000028896 0.000012541 4 1 -0.000043913 0.000006257 0.000044181 5 1 -0.000002545 0.000047289 0.000003419 6 1 -0.000078671 0.000028217 0.000016188 7 8 -0.000005218 0.000101250 -0.000028935 8 6 0.000147671 -0.000139263 -0.000241405 9 8 -0.000016182 0.000032803 0.000120955 10 1 -0.000031504 0.000023918 -0.000027594 11 8 -0.000114422 0.000083822 0.000070816 12 1 0.000012566 -0.000028779 0.000013489 13 1 -0.000026048 -0.000054891 0.000006145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241405 RMS 0.000084169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150704 RMS 0.000049223 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 11 14 13 15 16 17 18 DE= -2.30D-06 DEPred=-1.96D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 6.9845D-01 1.4015D-01 Trust test= 1.17D+00 RLast= 4.67D-02 DXMaxT set to 4.15D-01 ITU= 1 1 1 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00102 0.00263 0.00513 0.02281 0.03122 Eigenvalues --- 0.04189 0.05143 0.06384 0.07016 0.07537 Eigenvalues --- 0.10037 0.13528 0.15624 0.16064 0.16174 Eigenvalues --- 0.16477 0.20761 0.24932 0.25359 0.25802 Eigenvalues --- 0.26683 0.30159 0.31521 0.32178 0.32556 Eigenvalues --- 0.33364 0.33916 0.35370 0.38035 0.51930 Eigenvalues --- 0.55319 0.99197 1.04139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-1.82863368D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15811 -2.00000 0.84917 -0.00728 Iteration 1 RMS(Cart)= 0.00860257 RMS(Int)= 0.00006010 Iteration 2 RMS(Cart)= 0.00006213 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88955 0.00008 -0.00016 0.00016 0.00000 2.88955 R2 2.86730 0.00004 0.00011 0.00010 0.00021 2.86751 R3 2.07315 -0.00000 -0.00016 0.00009 -0.00006 2.07308 R4 2.06794 0.00006 0.00015 0.00002 0.00018 2.06812 R5 2.85343 0.00011 0.00003 0.00013 0.00016 2.85360 R6 2.30233 -0.00008 0.00016 -0.00009 0.00007 2.30239 R7 2.06303 0.00004 -0.00008 0.00013 0.00005 2.06308 R8 2.07395 -0.00000 -0.00013 -0.00011 -0.00024 2.07371 R9 2.06923 0.00004 0.00022 0.00007 0.00029 2.06952 R10 2.54418 -0.00009 0.00007 0.00006 0.00012 2.54430 R11 2.29494 0.00015 0.00000 -0.00003 -0.00003 2.29491 R12 1.84674 0.00005 -0.00010 0.00023 0.00012 1.84686 A1 1.95712 0.00006 0.00059 0.00050 0.00109 1.95822 A2 1.93629 -0.00003 0.00038 -0.00027 0.00011 1.93640 A3 1.90632 -0.00004 -0.00102 0.00007 -0.00095 1.90537 A4 1.88714 0.00002 0.00032 0.00017 0.00049 1.88762 A5 1.89611 -0.00003 -0.00020 -0.00042 -0.00063 1.89549 A6 1.87881 0.00001 -0.00009 -0.00007 -0.00016 1.87864 A7 2.04254 0.00004 0.00024 0.00028 0.00052 2.04306 A8 2.09884 0.00001 0.00001 -0.00016 -0.00015 2.09869 A9 2.14164 -0.00004 -0.00022 -0.00012 -0.00034 2.14130 A10 1.92364 -0.00003 -0.00053 0.00018 -0.00036 1.92328 A11 1.91261 0.00008 0.00185 0.00040 0.00225 1.91486 A12 1.92330 -0.00007 -0.00102 -0.00088 -0.00190 1.92141 A13 1.91021 0.00001 0.00065 0.00044 0.00108 1.91129 A14 1.92193 -0.00001 -0.00060 -0.00021 -0.00081 1.92112 A15 1.87140 0.00001 -0.00031 0.00008 -0.00023 1.87118 A16 1.93896 0.00010 -0.00057 0.00071 0.00014 1.93910 A17 2.19229 -0.00002 0.00016 0.00016 0.00032 2.19261 A18 2.15191 -0.00008 0.00040 -0.00087 -0.00047 2.15145 A19 1.87486 0.00003 -0.00114 0.00148 0.00033 1.87519 D1 -1.30857 -0.00002 0.00230 0.00299 0.00529 -1.30328 D2 1.85217 -0.00004 0.00040 0.00300 0.00340 1.85557 D3 0.80354 0.00004 0.00338 0.00337 0.00674 0.81028 D4 -2.31891 0.00001 0.00148 0.00338 0.00486 -2.31405 D5 2.87182 0.00000 0.00286 0.00316 0.00602 2.87784 D6 -0.25062 -0.00002 0.00096 0.00317 0.00413 -0.24650 D7 -3.10771 0.00003 -0.00211 -0.00223 -0.00434 -3.11204 D8 0.02746 -0.00001 -0.00313 -0.00242 -0.00554 0.02191 D9 1.03527 0.00001 -0.00319 -0.00233 -0.00552 1.02975 D10 -2.11275 -0.00003 -0.00421 -0.00252 -0.00673 -2.11948 D11 -0.99900 0.00000 -0.00315 -0.00211 -0.00526 -1.00426 D12 2.13616 -0.00003 -0.00417 -0.00230 -0.00647 2.12969 D13 3.06361 -0.00004 0.00744 0.00545 0.01289 3.07650 D14 -1.11639 0.00001 0.00908 0.00636 0.01544 -1.10095 D15 0.93889 0.00003 0.00922 0.00618 0.01539 0.95428 D16 -0.09764 -0.00001 0.00939 0.00544 0.01483 -0.08281 D17 2.00555 0.00004 0.01104 0.00635 0.01739 2.02293 D18 -2.22236 0.00006 0.01117 0.00617 0.01733 -2.20502 D19 3.13304 -0.00003 -0.00141 -0.00011 -0.00152 3.13152 D20 -0.00230 0.00001 -0.00042 0.00007 -0.00035 -0.00265 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.025187 0.001800 NO RMS Displacement 0.008603 0.001200 NO Predicted change in Energy=-7.063757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016872 -0.656482 -0.072568 2 6 0 0.156923 -0.636828 1.446480 3 6 0 1.040494 0.443609 2.022876 4 1 0 1.033094 0.394603 3.113485 5 1 0 2.067299 0.316292 1.657274 6 1 0 0.697263 1.428372 1.688556 7 8 0 -0.389272 -1.478507 2.137626 8 6 0 -0.933616 0.450521 -0.559074 9 8 0 -1.100306 0.390382 -1.893747 10 1 0 -1.703211 1.116802 -2.146668 11 8 0 -1.466104 1.287233 0.141764 12 1 0 0.949899 -0.547101 -0.579381 13 1 0 -0.441865 -1.619135 -0.373225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529084 0.000000 3 C 2.592124 1.510058 0.000000 4 H 3.515415 2.147192 1.091735 0.000000 5 H 2.877919 2.145323 1.097362 1.787810 0.000000 6 H 2.821022 2.148400 1.095142 1.792173 1.764852 7 O 2.387334 1.218374 2.398318 2.546363 3.080062 8 C 1.517419 2.528606 3.250172 4.166385 3.733056 9 O 2.363566 3.713879 4.463831 5.442774 4.759093 10 H 3.207828 4.409765 5.036487 5.973119 5.415491 11 O 2.433976 2.835227 3.245507 3.984207 3.965405 12 H 1.097028 2.177378 2.785938 3.811954 2.645120 13 H 1.094401 2.152858 3.491933 4.288099 3.763603 6 7 8 9 10 6 H 0.000000 7 O 3.135629 0.000000 8 C 2.944113 3.360007 0.000000 9 O 4.140238 4.500032 1.346386 0.000000 10 H 4.535228 5.178536 1.885911 0.977318 0.000000 11 O 2.663202 3.576640 1.214415 2.254208 2.306986 12 H 3.018254 3.169073 2.131500 2.609554 3.501993 13 H 3.851734 2.515336 2.135377 2.604552 3.495919 11 12 13 11 O 0.000000 12 H 3.117996 0.000000 13 H 3.124301 1.768831 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 -0.093791 0.724029 0.530600 2 6 0 1.277400 0.270418 0.028436 3 6 0 1.813259 -1.031035 0.575567 4 1 0 2.762003 -1.279370 0.095879 5 1 0 1.962353 -0.943570 1.659229 6 1 0 1.087716 -1.834911 0.412143 7 8 0 1.898417 0.956354 -0.764195 8 6 0 -1.224203 -0.080722 -0.083488 9 8 0 -2.421858 0.360530 0.345084 10 1 0 -3.107203 -0.185381 -0.087851 11 8 0 -1.094108 -0.999835 -0.866502 12 1 0 -0.162078 0.631878 1.621616 13 1 0 -0.238391 1.778824 0.277201 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488994 1.6477509 1.5194464 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 296.5192328305 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 -0.093791 0.724029 0.530600 2 C 2 1.9255 1.100 1.277400 0.270418 0.028436 3 C 3 1.9255 1.100 1.813259 -1.031035 0.575567 4 H 4 1.4430 1.100 2.762003 -1.279370 0.095879 5 H 5 1.4430 1.100 1.962353 -0.943570 1.659229 6 H 6 1.4430 1.100 1.087716 -1.834911 0.412143 7 O 7 1.7500 1.100 1.898417 0.956354 -0.764195 8 C 8 1.9255 1.100 -1.224203 -0.080722 -0.083488 9 O 9 1.7500 1.100 -2.421858 0.360530 0.345084 10 H 10 1.4430 1.100 -3.107203 -0.185381 -0.087851 11 O 11 1.7500 1.100 -1.094108 -0.999835 -0.866502 12 H 12 1.4430 1.100 -0.162078 0.631878 1.621616 13 H 13 1.4430 1.100 -0.238391 1.778824 0.277201 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.53D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000037 0.000315 0.000360 Ang= -0.05 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= 4212675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1172. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1151 1036. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1172. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 942 913. Error on total polarization charges = 0.00437 SCF Done: E(RB3LYP) = -381.728010504 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000015179 0.000075130 -0.000089127 2 6 -0.000094042 -0.000104349 0.000128906 3 6 0.000105565 0.000025702 0.000001661 4 1 -0.000020889 0.000001197 0.000019230 5 1 -0.000001287 0.000001242 0.000006049 6 1 -0.000050161 0.000007522 0.000008229 7 8 0.000037704 0.000075197 -0.000078216 8 6 0.000038139 -0.000108743 -0.000279992 9 8 0.000037119 -0.000018100 0.000103752 10 1 0.000021787 -0.000014993 0.000039627 11 8 -0.000068281 0.000088685 0.000144267 12 1 0.000014014 -0.000011263 0.000014743 13 1 -0.000004488 -0.000017227 -0.000019129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279992 RMS 0.000075045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176509 RMS 0.000044289 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 14 13 15 16 17 18 19 DE= -1.29D-06 DEPred=-7.06D-07 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 6.9845D-01 1.2861D-01 Trust test= 1.83D+00 RLast= 4.29D-02 DXMaxT set to 4.15D-01 ITU= 1 1 1 1 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00083 0.00227 0.00519 0.02280 0.03124 Eigenvalues --- 0.04038 0.05055 0.06296 0.06773 0.07420 Eigenvalues --- 0.09865 0.13662 0.15662 0.15947 0.16104 Eigenvalues --- 0.16620 0.20857 0.24585 0.25444 0.25944 Eigenvalues --- 0.27282 0.30297 0.31862 0.32016 0.32550 Eigenvalues --- 0.32737 0.33732 0.34662 0.38265 0.51909 Eigenvalues --- 0.56110 0.99223 1.05968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-4.08240580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34968 -0.04307 -0.92012 0.69834 -0.08482 Iteration 1 RMS(Cart)= 0.00234214 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88955 0.00007 -0.00007 0.00034 0.00027 2.88982 R2 2.86751 -0.00005 -0.00015 -0.00005 -0.00020 2.86730 R3 2.07308 -0.00000 -0.00017 0.00011 -0.00006 2.07303 R4 2.06812 0.00002 0.00024 -0.00014 0.00010 2.06821 R5 2.85360 0.00007 0.00026 -0.00001 0.00025 2.85385 R6 2.30239 -0.00011 -0.00014 0.00000 -0.00014 2.30226 R7 2.06308 0.00002 0.00005 -0.00001 0.00004 2.06312 R8 2.07371 0.00000 -0.00010 -0.00001 -0.00011 2.07360 R9 2.06952 0.00002 0.00022 -0.00010 0.00012 2.06964 R10 2.54430 -0.00015 -0.00018 -0.00013 -0.00031 2.54399 R11 2.29491 0.00018 0.00016 0.00005 0.00020 2.29512 R12 1.84686 -0.00003 0.00001 -0.00004 -0.00003 1.84683 A1 1.95822 -0.00002 0.00028 -0.00039 -0.00011 1.95810 A2 1.93640 -0.00001 -0.00006 0.00016 0.00009 1.93649 A3 1.90537 0.00002 -0.00054 0.00036 -0.00018 1.90519 A4 1.88762 0.00003 0.00052 -0.00008 0.00044 1.88807 A5 1.89549 -0.00001 -0.00015 -0.00007 -0.00022 1.89527 A6 1.87864 -0.00001 -0.00005 0.00002 -0.00003 1.87862 A7 2.04306 -0.00001 -0.00001 -0.00007 -0.00009 2.04297 A8 2.09869 -0.00001 -0.00009 0.00011 0.00003 2.09871 A9 2.14130 0.00002 0.00012 -0.00005 0.00007 2.14137 A10 1.92328 -0.00000 -0.00035 0.00026 -0.00009 1.92319 A11 1.91486 0.00001 0.00097 -0.00025 0.00072 1.91558 A12 1.92141 -0.00004 -0.00074 -0.00014 -0.00089 1.92052 A13 1.91129 0.00001 0.00042 0.00003 0.00045 1.91175 A14 1.92112 0.00000 -0.00041 0.00005 -0.00036 1.92076 A15 1.87118 0.00002 0.00014 0.00005 0.00019 1.87136 A16 1.93910 -0.00001 -0.00014 0.00026 0.00012 1.93922 A17 2.19261 -0.00006 -0.00000 -0.00028 -0.00028 2.19233 A18 2.15145 0.00006 0.00014 0.00002 0.00016 2.15161 A19 1.87519 -0.00006 -0.00038 0.00012 -0.00026 1.87493 D1 -1.30328 -0.00002 -0.00074 -0.00009 -0.00083 -1.30411 D2 1.85557 -0.00002 -0.00150 0.00002 -0.00148 1.85408 D3 0.81028 0.00000 0.00007 -0.00034 -0.00027 0.81001 D4 -2.31405 0.00000 -0.00069 -0.00024 -0.00093 -2.31498 D5 2.87784 -0.00000 -0.00036 0.00000 -0.00036 2.87748 D6 -0.24650 -0.00000 -0.00112 0.00011 -0.00102 -0.24751 D7 -3.11204 -0.00000 -0.00122 -0.00051 -0.00173 -3.11377 D8 0.02191 -0.00001 -0.00166 -0.00041 -0.00208 0.01984 D9 1.02975 0.00001 -0.00168 -0.00040 -0.00208 1.02767 D10 -2.11948 -0.00000 -0.00212 -0.00030 -0.00243 -2.12191 D11 -1.00426 -0.00000 -0.00182 -0.00035 -0.00217 -1.00643 D12 2.12969 -0.00001 -0.00227 -0.00025 -0.00252 2.12717 D13 3.07650 -0.00001 0.00431 0.00001 0.00433 3.08083 D14 -1.10095 0.00001 0.00524 0.00006 0.00529 -1.09566 D15 0.95428 0.00002 0.00554 -0.00013 0.00542 0.95970 D16 -0.08281 -0.00001 0.00509 -0.00009 0.00500 -0.07781 D17 2.02293 0.00000 0.00602 -0.00005 0.00597 2.02890 D18 -2.20502 0.00002 0.00632 -0.00023 0.00609 -2.19893 D19 3.13152 -0.00000 -0.00056 0.00021 -0.00036 3.13116 D20 -0.00265 0.00000 -0.00013 0.00012 -0.00002 -0.00266 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007020 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-1.728340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017031 -0.656744 -0.072440 2 6 0 0.156469 -0.636490 1.446779 3 6 0 1.040992 0.443573 2.022761 4 1 0 1.036763 0.392338 3.113308 5 1 0 2.066778 0.318973 1.653559 6 1 0 0.694638 1.428438 1.691766 7 8 0 -0.391149 -1.476857 2.138268 8 6 0 -0.933536 0.450116 -0.559383 9 8 0 -1.098408 0.391010 -1.894164 10 1 0 -1.701565 1.117226 -2.147001 11 8 0 -1.467558 1.285802 0.141697 12 1 0 0.949844 -0.548222 -0.579176 13 1 0 -0.442511 -1.619402 -0.372575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529229 0.000000 3 C 2.592292 1.510190 0.000000 4 H 3.515685 2.147259 1.091757 0.000000 5 H 2.876345 2.145915 1.097302 1.788066 0.000000 6 H 2.822565 2.147922 1.095207 1.792019 1.764977 7 O 2.387421 1.218301 2.398420 2.546277 3.082426 8 C 1.517311 2.528539 3.250581 4.168222 3.730442 9 O 2.363438 3.713808 4.463418 5.443687 4.754990 10 H 3.207558 4.409429 5.036105 5.974508 5.411274 11 O 2.433797 2.834768 3.246626 3.987526 3.963839 12 H 1.096998 2.177551 2.786044 3.811383 2.642853 13 H 1.094452 2.152891 3.492031 4.287975 3.762851 6 7 8 9 10 6 H 0.000000 7 O 3.133533 0.000000 8 C 2.945460 3.359275 0.000000 9 O 4.141275 4.499961 1.346223 0.000000 10 H 4.535942 5.177836 1.885586 0.977300 0.000000 11 O 2.664235 3.574526 1.214523 2.254253 2.306798 12 H 3.021504 3.169405 2.131711 2.608963 3.501680 13 H 3.852783 2.515410 2.135160 2.605223 3.496131 11 12 13 11 O 0.000000 12 H 3.118836 0.000000 13 H 3.123365 1.768831 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 -0.093994 0.723978 0.530973 2 6 0 1.277367 0.270455 0.028752 3 6 0 1.813507 -1.030832 0.576364 4 1 0 2.764438 -1.276896 0.099795 5 1 0 1.957808 -0.945453 1.660781 6 1 0 1.089782 -1.835398 0.407915 7 8 0 1.897829 0.955870 -0.764652 8 6 0 -1.224176 -0.080490 -0.083644 9 8 0 -2.421774 0.358992 0.346391 10 1 0 -3.106767 -0.186642 -0.087407 11 8 0 -1.093634 -0.997991 -0.868639 12 1 0 -0.162329 0.631946 1.621966 13 1 0 -0.238529 1.778811 0.277475 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1485362 1.6474708 1.5201293 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 296.5245292089 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 -0.093994 0.723978 0.530973 2 C 2 1.9255 1.100 1.277367 0.270455 0.028752 3 C 3 1.9255 1.100 1.813507 -1.030832 0.576364 4 H 4 1.4430 1.100 2.764438 -1.276896 0.099795 5 H 5 1.4430 1.100 1.957808 -0.945453 1.660781 6 H 6 1.4430 1.100 1.089782 -1.835398 0.407915 7 O 7 1.7500 1.100 1.897829 0.955870 -0.764652 8 C 8 1.9255 1.100 -1.224176 -0.080490 -0.083644 9 O 9 1.7500 1.100 -2.421774 0.358992 0.346391 10 H 10 1.4430 1.100 -3.106767 -0.186642 -0.087407 11 O 11 1.7500 1.100 -1.093634 -0.997991 -0.868639 12 H 12 1.4430 1.100 -0.162329 0.631946 1.621966 13 H 13 1.4430 1.100 -0.238529 1.778811 0.277475 ------------------------------------------------------------------------------ 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-13362/556884/Gau-26037.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000291 0.000037 -0.000075 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= 4205568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1183. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 868 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1183. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 942 911. Error on total polarization charges = 0.00437 SCF Done: E(RB3LYP) = -381.728010852 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000010136 -0.000000381 -0.000016909 2 6 -0.000021360 -0.000011180 0.000049143 3 6 0.000002129 0.000006251 0.000002607 4 1 -0.000009292 -0.000002325 0.000003816 5 1 0.000001718 -0.000000794 0.000003807 6 1 -0.000015258 0.000006238 0.000002499 7 8 0.000010634 0.000009331 -0.000029801 8 6 0.000005228 -0.000038690 -0.000075464 9 8 0.000010150 0.000015559 0.000039744 10 1 0.000007676 -0.000003484 -0.000001450 11 8 -0.000018234 0.000020259 0.000032959 12 1 0.000010286 0.000000439 0.000003398 13 1 0.000006187 -0.000001222 -0.000014348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075464 RMS 0.000020466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044092 RMS 0.000012970 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 14 13 15 16 17 18 19 20 DE= -3.48D-07 DEPred=-1.73D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.45D-02 DXMaxT set to 4.15D-01 ITU= 0 1 1 1 1 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00081 0.00201 0.00515 0.02283 0.03142 Eigenvalues --- 0.04085 0.05043 0.06309 0.06690 0.07347 Eigenvalues --- 0.09780 0.13395 0.15666 0.15722 0.16133 Eigenvalues --- 0.17010 0.21171 0.23365 0.25523 0.26363 Eigenvalues --- 0.27325 0.29982 0.31252 0.32002 0.32472 Eigenvalues --- 0.32606 0.33594 0.35289 0.37702 0.51571 Eigenvalues --- 0.52722 0.95185 0.99857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-4.59146441D-08. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.35935 -0.44786 0.08850 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00056841 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88982 0.00002 0.00010 0.00000 0.00010 2.88992 R2 2.86730 -0.00000 -0.00009 0.00008 -0.00002 2.86729 R3 2.07303 0.00000 -0.00001 -0.00000 -0.00002 2.07301 R4 2.06821 0.00001 0.00002 0.00000 0.00002 2.06824 R5 2.85385 0.00001 0.00008 -0.00003 0.00005 2.85389 R6 2.30226 -0.00003 -0.00005 0.00000 -0.00005 2.30220 R7 2.06312 -0.00000 0.00001 -0.00002 -0.00001 2.06312 R8 2.07360 0.00001 -0.00002 0.00001 -0.00001 2.07360 R9 2.06964 0.00001 0.00002 0.00001 0.00003 2.06967 R10 2.54399 -0.00004 -0.00012 -0.00001 -0.00014 2.54386 R11 2.29512 0.00004 0.00008 0.00000 0.00008 2.29519 R12 1.84683 -0.00001 -0.00002 0.00002 -0.00001 1.84682 A1 1.95810 -0.00003 -0.00014 -0.00014 -0.00028 1.95782 A2 1.93649 0.00000 0.00002 0.00002 0.00004 1.93653 A3 1.90519 0.00002 0.00002 0.00006 0.00008 1.90527 A4 1.88807 0.00002 0.00012 0.00004 0.00015 1.88822 A5 1.89527 0.00000 -0.00002 0.00002 0.00000 1.89527 A6 1.87862 -0.00001 0.00001 -0.00000 0.00000 1.87862 A7 2.04297 -0.00002 -0.00008 -0.00006 -0.00013 2.04284 A8 2.09871 -0.00000 0.00002 -0.00001 0.00001 2.09873 A9 2.14137 0.00002 0.00006 0.00007 0.00012 2.14149 A10 1.92319 0.00000 -0.00000 0.00001 0.00001 1.92320 A11 1.91558 -0.00001 0.00006 -0.00004 0.00002 1.91560 A12 1.92052 -0.00000 -0.00015 0.00004 -0.00011 1.92041 A13 1.91175 0.00000 0.00007 -0.00001 0.00006 1.91181 A14 1.92076 0.00000 -0.00006 0.00002 -0.00004 1.92072 A15 1.87136 0.00001 0.00009 -0.00003 0.00006 1.87142 A16 1.93922 0.00002 0.00003 0.00012 0.00015 1.93937 A17 2.19233 -0.00002 -0.00013 -0.00003 -0.00016 2.19217 A18 2.15161 0.00001 0.00010 -0.00009 0.00001 2.15162 A19 1.87493 0.00000 -0.00012 0.00016 0.00004 1.87497 D1 -1.30411 -0.00000 -0.00076 0.00000 -0.00076 -1.30487 D2 1.85408 -0.00000 -0.00083 -0.00002 -0.00085 1.85323 D3 0.81001 -0.00000 -0.00069 -0.00003 -0.00073 0.80928 D4 -2.31498 -0.00000 -0.00076 -0.00005 -0.00082 -2.31580 D5 2.87748 0.00000 -0.00066 0.00002 -0.00064 2.87683 D6 -0.24751 0.00000 -0.00073 -0.00000 -0.00073 -0.24825 D7 -3.11377 -0.00001 -0.00024 -0.00046 -0.00070 -3.11447 D8 0.01984 -0.00001 -0.00026 -0.00044 -0.00070 0.01914 D9 1.02767 -0.00000 -0.00026 -0.00042 -0.00068 1.02699 D10 -2.12191 0.00000 -0.00028 -0.00040 -0.00068 -2.12259 D11 -1.00643 -0.00000 -0.00031 -0.00046 -0.00077 -1.00720 D12 2.12717 -0.00000 -0.00033 -0.00044 -0.00077 2.12641 D13 3.08083 0.00000 0.00041 -0.00016 0.00026 3.08108 D14 -1.09566 0.00000 0.00053 -0.00018 0.00035 -1.09530 D15 0.95970 0.00000 0.00058 -0.00021 0.00037 0.96007 D16 -0.07781 -0.00000 0.00048 -0.00014 0.00035 -0.07746 D17 2.02890 -0.00000 0.00061 -0.00016 0.00044 2.02934 D18 -2.19893 -0.00000 0.00066 -0.00020 0.00046 -2.19847 D19 3.13116 0.00000 0.00001 -0.00001 -0.00001 3.13115 D20 -0.00266 -0.00000 0.00002 -0.00003 -0.00001 -0.00267 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.231507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016919 -0.656816 -0.072470 2 6 0 0.156264 -0.636327 1.446836 3 6 0 1.041175 0.443561 2.022619 4 1 0 1.036988 0.392510 3.113171 5 1 0 2.066888 0.318653 1.653326 6 1 0 0.694955 1.428453 1.691510 7 8 0 -0.391920 -1.476238 2.138380 8 6 0 -0.933735 0.449809 -0.559333 9 8 0 -1.097953 0.391483 -1.894157 10 1 0 -1.701365 1.117537 -2.146840 11 8 0 -1.468518 1.284796 0.142071 12 1 0 0.950000 -0.548073 -0.579055 13 1 0 -0.442135 -1.619586 -0.372659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529281 0.000000 3 C 2.592255 1.510216 0.000000 4 H 3.515695 2.147289 1.091755 0.000000 5 H 2.876136 2.145951 1.097299 1.788098 0.000000 6 H 2.822540 2.147876 1.095222 1.792005 1.765025 7 O 2.387453 1.218273 2.398498 2.546412 3.082636 8 C 1.517303 2.528341 3.250659 4.168252 3.730522 9 O 2.363495 3.713716 4.463150 5.443464 4.754593 10 H 3.207600 4.409233 5.035887 5.974275 5.411026 11 O 2.433726 2.834262 3.246951 3.987627 3.964393 12 H 1.096989 2.177622 2.785741 3.811141 2.642380 13 H 1.094463 2.153008 3.492011 4.288047 3.762523 6 7 8 9 10 6 H 0.000000 7 O 3.133404 0.000000 8 C 2.945619 3.358702 0.000000 9 O 4.140873 4.499802 1.346151 0.000000 10 H 4.535631 5.177395 1.885549 0.977297 0.000000 11 O 2.664960 3.573180 1.214563 2.254229 2.306796 12 H 3.021120 3.169651 2.131810 2.608902 3.501706 13 H 3.852831 2.515628 2.135161 2.605657 3.496458 11 12 13 11 O 0.000000 12 H 3.119080 0.000000 13 H 3.123114 1.768836 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 -0.094035 0.723917 0.531397 2 6 0 1.277271 0.270429 0.028834 3 6 0 1.813570 -1.030728 0.576670 4 1 0 2.764517 -1.276783 0.100137 5 1 0 1.957797 -0.945201 1.661082 6 1 0 1.089892 -1.835356 0.408214 7 8 0 1.897370 0.955679 -0.764953 8 6 0 -1.224090 -0.080321 -0.083732 9 8 0 -2.421757 0.358135 0.346935 10 1 0 -3.106596 -0.187351 -0.087288 11 8 0 -1.093238 -0.996987 -0.869712 12 1 0 -0.162328 0.631423 1.622344 13 1 0 -0.238579 1.778867 0.278343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1483728 1.6474197 1.5205809 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 296.5305897531 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 -0.094035 0.723917 0.531397 2 C 2 1.9255 1.100 1.277271 0.270429 0.028834 3 C 3 1.9255 1.100 1.813570 -1.030728 0.576670 4 H 4 1.4430 1.100 2.764517 -1.276783 0.100137 5 H 5 1.4430 1.100 1.957797 -0.945201 1.661082 6 H 6 1.4430 1.100 1.089892 -1.835356 0.408214 7 O 7 1.7500 1.100 1.897370 0.955679 -0.764953 8 C 8 1.9255 1.100 -1.224090 -0.080321 -0.083732 9 O 9 1.7500 1.100 -2.421757 0.358135 0.346935 10 H 10 1.4430 1.100 -3.106596 -0.187351 -0.087288 11 O 11 1.7500 1.100 -1.093238 -0.996987 -0.869712 12 H 12 1.4430 1.100 -0.162328 0.631423 1.622344 13 H 13 1.4430 1.100 -0.238579 1.778867 0.278343 ------------------------------------------------------------------------------ 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-13362/556884/Gau-26037.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000148 -0.000001 -0.000043 Ang= -0.02 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= 4212675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1181. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1163 12. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1172 35. Error on total polarization charges = 0.00437 SCF Done: E(RB3LYP) = -381.728010918 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000009698 -0.000000656 -0.000002116 2 6 -0.000000866 0.000002275 0.000001810 3 6 -0.000018681 -0.000001684 0.000002919 4 1 -0.000007153 -0.000002161 0.000006128 5 1 0.000000024 0.000002027 0.000005500 6 1 -0.000006351 0.000002161 0.000004471 7 8 0.000003247 -0.000006343 -0.000002858 8 6 -0.000008038 0.000001263 -0.000009404 9 8 0.000011961 0.000005018 -0.000000284 10 1 0.000005103 -0.000001380 -0.000000747 11 8 -0.000002282 -0.000007160 0.000003992 12 1 0.000007497 0.000004578 -0.000001943 13 1 0.000005841 0.000002061 -0.000007468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018681 RMS 0.000005816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009205 RMS 0.000003204 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 14 13 15 16 17 18 19 20 21 DE= -6.60D-08 DEPred=-2.23D-08 R= 2.96D+00 Trust test= 2.96D+00 RLast= 2.77D-03 DXMaxT set to 4.15D-01 ITU= 0 0 1 1 1 1 1 -1 0 1 1 1 1 -1 0 1 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00077 0.00211 0.00383 0.02280 0.03109 Eigenvalues --- 0.04125 0.05078 0.06326 0.06829 0.07396 Eigenvalues --- 0.09904 0.12742 0.15585 0.15895 0.16129 Eigenvalues --- 0.17108 0.19452 0.23445 0.25456 0.26221 Eigenvalues --- 0.27376 0.30124 0.31492 0.32040 0.32478 Eigenvalues --- 0.32652 0.33535 0.35266 0.37248 0.51654 Eigenvalues --- 0.53024 0.96100 0.99554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-1.74872566D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.58029 -0.57376 -0.00653 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044789 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88992 0.00000 0.00006 -0.00001 0.00005 2.88997 R2 2.86729 0.00000 -0.00001 0.00000 -0.00001 2.86728 R3 2.07301 0.00000 -0.00001 0.00000 -0.00001 2.07300 R4 2.06824 0.00000 0.00001 -0.00001 0.00001 2.06824 R5 2.85389 -0.00000 0.00003 -0.00003 0.00000 2.85390 R6 2.30220 0.00000 -0.00003 0.00001 -0.00002 2.30218 R7 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06312 R8 2.07360 0.00000 -0.00000 0.00001 0.00000 2.07360 R9 2.06967 0.00000 0.00002 -0.00001 0.00000 2.06967 R10 2.54386 -0.00000 -0.00008 0.00002 -0.00006 2.54380 R11 2.29519 0.00000 0.00005 -0.00002 0.00003 2.29522 R12 1.84682 -0.00000 -0.00000 -0.00000 -0.00001 1.84682 A1 1.95782 -0.00001 -0.00016 0.00003 -0.00013 1.95769 A2 1.93653 0.00000 0.00003 0.00002 0.00005 1.93658 A3 1.90527 0.00001 0.00005 -0.00000 0.00004 1.90532 A4 1.88822 0.00000 0.00009 -0.00002 0.00007 1.88829 A5 1.89527 -0.00000 -0.00000 -0.00003 -0.00003 1.89524 A6 1.87862 -0.00000 0.00000 0.00000 0.00001 1.87863 A7 2.04284 -0.00001 -0.00008 0.00001 -0.00007 2.04277 A8 2.09873 0.00001 0.00001 0.00002 0.00003 2.09876 A9 2.14149 -0.00000 0.00007 -0.00003 0.00004 2.14154 A10 1.92320 0.00000 0.00001 0.00003 0.00004 1.92324 A11 1.91560 -0.00000 0.00002 -0.00005 -0.00003 1.91557 A12 1.92041 0.00000 -0.00007 0.00006 -0.00001 1.92040 A13 1.91181 -0.00000 0.00004 -0.00004 -0.00000 1.91180 A14 1.92072 -0.00000 -0.00002 0.00002 -0.00001 1.92071 A15 1.87142 -0.00000 0.00004 -0.00002 0.00001 1.87143 A16 1.93937 -0.00000 0.00009 -0.00004 0.00005 1.93942 A17 2.19217 -0.00001 -0.00009 0.00001 -0.00009 2.19209 A18 2.15162 0.00001 0.00001 0.00003 0.00004 2.15165 A19 1.87497 -0.00000 0.00002 -0.00003 -0.00000 1.87497 D1 -1.30487 -0.00000 -0.00045 0.00022 -0.00023 -1.30510 D2 1.85323 -0.00000 -0.00050 0.00029 -0.00021 1.85302 D3 0.80928 -0.00000 -0.00043 0.00023 -0.00019 0.80908 D4 -2.31580 -0.00000 -0.00048 0.00030 -0.00018 -2.31598 D5 2.87683 0.00000 -0.00038 0.00024 -0.00013 2.87670 D6 -0.24825 0.00000 -0.00043 0.00032 -0.00011 -0.24836 D7 -3.11447 -0.00000 -0.00042 -0.00043 -0.00085 -3.11532 D8 0.01914 -0.00000 -0.00042 -0.00043 -0.00085 0.01829 D9 1.02699 -0.00000 -0.00041 -0.00046 -0.00087 1.02612 D10 -2.12259 -0.00000 -0.00041 -0.00046 -0.00087 -2.12346 D11 -1.00720 -0.00000 -0.00046 -0.00044 -0.00090 -1.00810 D12 2.12641 -0.00000 -0.00046 -0.00044 -0.00090 2.12551 D13 3.08108 0.00000 0.00018 -0.00019 -0.00001 3.08107 D14 -1.09530 -0.00000 0.00024 -0.00025 -0.00001 -1.09531 D15 0.96007 -0.00000 0.00025 -0.00027 -0.00002 0.96005 D16 -0.07746 0.00000 0.00023 -0.00026 -0.00003 -0.07749 D17 2.02934 -0.00000 0.00030 -0.00032 -0.00003 2.02931 D18 -2.19847 -0.00000 0.00031 -0.00034 -0.00004 -2.19851 D19 3.13115 0.00000 -0.00001 -0.00004 -0.00005 3.13110 D20 -0.00267 -0.00000 -0.00001 -0.00004 -0.00005 -0.00272 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-8.742405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,12) 1.097 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5102 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2183 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0952 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3462 -DE/DX = 0.0 ! ! R11 R(8,11) 1.2146 -DE/DX = 0.0 ! ! R12 R(9,10) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.175 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.9552 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1641 -DE/DX = 0.0 ! ! A4 A(8,1,12) 108.187 -DE/DX = 0.0 ! ! A5 A(8,1,13) 108.5911 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0461 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2482 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.6986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.1913 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.756 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.0311 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.5384 -DE/DX = 0.0 ! ! A14 A(4,3,6) 110.0491 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.2244 -DE/DX = 0.0 ! ! A16 A(1,8,9) 111.1177 -DE/DX = 0.0 ! ! A17 A(1,8,11) 125.6021 -DE/DX = 0.0 ! ! A18 A(9,8,11) 123.2785 -DE/DX = 0.0 ! ! A19 A(8,9,10) 107.4281 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -74.7637 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 106.1824 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 46.3683 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -132.6856 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 164.8304 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -14.2235 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -178.446 -DE/DX = 0.0 ! ! D8 D(2,1,8,11) 1.0965 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 58.842 -DE/DX = 0.0 ! ! D10 D(12,1,8,11) -121.6155 -DE/DX = 0.0 ! ! D11 D(13,1,8,9) -57.7084 -DE/DX = 0.0 ! ! D12 D(13,1,8,11) 121.8341 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 176.5332 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -62.7562 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) 55.0081 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) -4.4381 -DE/DX = 0.0 ! ! D17 D(7,2,3,5) 116.2726 -DE/DX = 0.0 ! ! D18 D(7,2,3,6) -125.9631 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 179.4019 -DE/DX = 0.0 ! ! D20 D(11,8,9,10) -0.1532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016919 -0.656816 -0.072470 2 6 0 0.156264 -0.636327 1.446836 3 6 0 1.041175 0.443561 2.022619 4 1 0 1.036988 0.392510 3.113171 5 1 0 2.066888 0.318653 1.653326 6 1 0 0.694955 1.428453 1.691510 7 8 0 -0.391920 -1.476238 2.138380 8 6 0 -0.933735 0.449809 -0.559333 9 8 0 -1.097953 0.391483 -1.894157 10 1 0 -1.701365 1.117537 -2.146840 11 8 0 -1.468518 1.284796 0.142071 12 1 0 0.950000 -0.548073 -0.579055 13 1 0 -0.442135 -1.619586 -0.372659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529281 0.000000 3 C 2.592255 1.510216 0.000000 4 H 3.515695 2.147289 1.091755 0.000000 5 H 2.876136 2.145951 1.097299 1.788098 0.000000 6 H 2.822540 2.147876 1.095222 1.792005 1.765025 7 O 2.387453 1.218273 2.398498 2.546412 3.082636 8 C 1.517303 2.528341 3.250659 4.168252 3.730522 9 O 2.363495 3.713716 4.463150 5.443464 4.754593 10 H 3.207600 4.409233 5.035887 5.974275 5.411026 11 O 2.433726 2.834262 3.246951 3.987627 3.964393 12 H 1.096989 2.177622 2.785741 3.811141 2.642380 13 H 1.094463 2.153008 3.492011 4.288047 3.762523 6 7 8 9 10 6 H 0.000000 7 O 3.133404 0.000000 8 C 2.945619 3.358702 0.000000 9 O 4.140873 4.499802 1.346151 0.000000 10 H 4.535631 5.177395 1.885549 0.977297 0.000000 11 O 2.664960 3.573180 1.214563 2.254229 2.306796 12 H 3.021120 3.169651 2.131810 2.608902 3.501706 13 H 3.852831 2.515628 2.135161 2.605657 3.496458 11 12 13 11 O 0.000000 12 H 3.119080 0.000000 13 H 3.123114 1.768836 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 -0.094035 0.723917 0.531397 2 6 0 1.277271 0.270429 0.028834 3 6 0 1.813570 -1.030728 0.576670 4 1 0 2.764517 -1.276783 0.100137 5 1 0 1.957797 -0.945201 1.661082 6 1 0 1.089892 -1.835356 0.408214 7 8 0 1.897370 0.955679 -0.764953 8 6 0 -1.224090 -0.080321 -0.083732 9 8 0 -2.421757 0.358135 0.346935 10 1 0 -3.106596 -0.187351 -0.087288 11 8 0 -1.093238 -0.996987 -0.869712 12 1 0 -0.162328 0.631423 1.622344 13 1 0 -0.238579 1.778867 0.278343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1483728 1.6474197 1.5205809 ********************************************************************** 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 -- -19.20608 -19.15377 -19.15090 -10.33967 -10.29096 Alpha occ. eigenvalues -- -10.21167 -10.18819 -1.11679 -1.04988 -1.02733 Alpha occ. eigenvalues -- -0.79264 -0.73353 -0.63330 -0.53525 -0.50945 Alpha occ. eigenvalues -- -0.49185 -0.48769 -0.46092 -0.44087 -0.43344 Alpha occ. eigenvalues -- -0.40046 -0.39552 -0.38218 -0.36174 -0.33027 Alpha occ. eigenvalues -- -0.29085 -0.25940 Alpha virt. eigenvalues -- -0.02567 -0.00207 0.08271 0.10405 0.14075 Alpha virt. eigenvalues -- 0.15351 0.16920 0.17725 0.20038 0.23148 Alpha virt. eigenvalues -- 0.27517 0.29771 0.32814 0.36462 0.49327 Alpha virt. eigenvalues -- 0.53229 0.54172 0.55673 0.57936 0.61380 Alpha virt. eigenvalues -- 0.63738 0.66175 0.67976 0.69143 0.72803 Alpha virt. eigenvalues -- 0.74868 0.79533 0.81244 0.82543 0.83381 Alpha virt. eigenvalues -- 0.86330 0.88612 0.90342 0.91638 0.92942 Alpha virt. eigenvalues -- 0.96180 0.96314 0.97688 1.00389 1.08931 Alpha virt. eigenvalues -- 1.09043 1.11052 1.19248 1.27615 1.37641 Alpha virt. eigenvalues -- 1.39644 1.41043 1.45563 1.51238 1.57742 Alpha virt. eigenvalues -- 1.60728 1.69768 1.70416 1.73417 1.76803 Alpha virt. eigenvalues -- 1.78020 1.80147 1.83669 1.87452 1.89424 Alpha virt. eigenvalues -- 1.91197 1.92507 1.95464 2.01694 2.04352 Alpha virt. eigenvalues -- 2.10017 2.14320 2.18777 2.28543 2.34416 Alpha virt. eigenvalues -- 2.38063 2.42093 2.43832 2.49843 2.58878 Alpha virt. eigenvalues -- 2.60027 2.67586 2.73325 2.84295 2.93725 Alpha virt. eigenvalues -- 2.96023 2.96690 3.09601 3.81390 3.96910 Alpha virt. eigenvalues -- 4.06323 4.12698 4.24206 4.43583 4.54275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.571610 0.274339 -0.123069 0.005853 0.001765 -0.000260 2 C 0.274339 4.433283 0.334590 -0.021848 -0.018966 -0.019818 3 C -0.123069 0.334590 5.355326 0.352021 0.349229 0.346149 4 H 0.005853 -0.021848 0.352021 0.523134 -0.020735 -0.020335 5 H 0.001765 -0.018966 0.349229 -0.020735 0.517485 -0.022345 6 H -0.000260 -0.019818 0.346149 -0.020335 -0.022345 0.510636 7 O -0.077355 0.591138 -0.082369 0.004440 0.001142 0.001792 8 C 0.303993 -0.019427 0.000544 -0.000045 0.000003 0.002293 9 O -0.095822 0.001871 -0.000076 0.000001 0.000003 0.000041 10 H 0.009885 -0.000217 0.000020 -0.000000 -0.000001 -0.000014 11 O -0.095439 0.012696 -0.004689 0.000051 0.000165 0.008784 12 H 0.333358 -0.019393 0.003769 -0.000100 0.001181 -0.000616 13 H 0.332457 -0.021137 0.005443 -0.000151 -0.000145 0.000042 7 8 9 10 11 12 1 C -0.077355 0.303993 -0.095822 0.009885 -0.095439 0.333358 2 C 0.591138 -0.019427 0.001871 -0.000217 0.012696 -0.019393 3 C -0.082369 0.000544 -0.000076 0.000020 -0.004689 0.003769 4 H 0.004440 -0.000045 0.000001 -0.000000 0.000051 -0.000100 5 H 0.001142 0.000003 0.000003 -0.000001 0.000165 0.001181 6 H 0.001792 0.002293 0.000041 -0.000014 0.008784 -0.000616 7 O 8.023993 -0.000452 -0.000015 0.000002 -0.000573 0.001932 8 C -0.000452 4.273029 0.299555 -0.005249 0.580235 -0.016896 9 O -0.000015 0.299555 8.216841 0.221687 -0.080638 0.000636 10 H 0.000002 -0.005249 0.221687 0.328411 0.008482 -0.000224 11 O -0.000573 0.580235 -0.080638 0.008482 8.056210 0.001161 12 H 0.001932 -0.016896 0.000636 -0.000224 0.001161 0.496873 13 H 0.005854 -0.014557 0.000669 -0.000161 0.001149 -0.018769 13 1 C 0.332457 2 C -0.021137 3 C 0.005443 4 H -0.000151 5 H -0.000145 6 H 0.000042 7 O 0.005854 8 C -0.014557 9 O 0.000669 10 H -0.000161 11 O 0.001149 12 H -0.018769 13 H 0.496145 Mulliken charges: 1 1 C -0.441315 2 C 0.472890 3 C -0.536887 4 H 0.177716 5 H 0.191219 6 H 0.193650 7 O -0.469529 8 C 0.596974 9 O -0.564752 10 H 0.437379 11 O -0.487594 12 H 0.217088 13 H 0.213162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011065 2 C 0.472890 3 C 0.025697 7 O -0.469529 8 C 0.596974 9 O -0.127373 11 O -0.487594 Electronic spatial extent (au): = 814.9904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3599 Y= -0.6270 Z= 3.3881 Tot= 4.1763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9461 YY= -42.3471 ZZ= -41.3637 XY= -3.2139 XZ= 4.6704 YZ= -0.6427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2728 YY= -2.1282 ZZ= -1.1447 XY= -3.2139 XZ= 4.6704 YZ= -0.6427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8845 YYY= 2.2704 ZZZ= 2.0597 XYY= -2.5812 XXY= -15.1460 XXZ= 1.1785 XZZ= -1.3893 YZZ= 0.9130 YYZ= 3.0363 XYZ= 6.1280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -550.2348 YYYY= -190.9429 ZZZZ= -119.0981 XXXY= 11.2220 XXXZ= 26.5621 YYYX= 0.4176 YYYZ= 0.8564 ZZZX= 0.3284 ZZZY= 0.0098 XXYY= -150.8994 XXZZ= -136.8941 YYZZ= -56.5864 XXYZ= 1.7580 YYXZ= -0.1087 ZZXY= -2.7313 N-N= 2.965305897531D+02 E-N=-1.486647992782D+03 KE= 3.783226251203D+02 B after Tr= -0.393512 0.054428 -0.058923 Rot= 0.995436 0.091778 0.015888 -0.020761 Ang= 10.95 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 H,9,B9,8,A8,1,D7,0 O,8,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.52928148 B2=1.51021574 B3=1.09175452 B4=1.09729934 B5=1.09522246 B6=1.21827287 B7=1.51730269 B8=1.34615094 B9=0.97729698 B10=1.21456321 B11=1.09698908 B12=1.09446297 A1=117.04609743 A2=110.1912506 A3=109.75598091 A4=110.03111169 A5=120.24818339 A6=112.17501695 A7=111.11773216 A8=107.42811454 A9=125.60210772 A10=110.95523042 A11=109.16405179 D1=176.53315715 D2=-62.75617384 D3=55.00813784 D4=-179.05388911 D5=-74.76368012 D6=-178.44604165 D7=179.40186538 D8=1.09646173 D9=46.36830761 D10=164.8304 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\\0,1\C,-0.0169185877,-0.65681 59941,-0.0724696074\C,0.1562642633,-0.6363271683,1.4468360721\C,1.0411 749911,0.4435612506,2.0226186513\H,1.0369882125,0.392509769,3.11317086 96\H,2.0668876327,0.3186527682,1.653325695\H,0.6949551509,1.4284527506 ,1.6915102058\O,-0.391919886,-1.4762380843,2.1383796944\C,-0.933734887 8,0.4498090144,-0.5593334727\O,-1.0979529018,0.3914829486,-1.894156635 1\H,-1.701365076,1.117536856,-2.1468399419\O,-1.4685177548,1.284795693 2,0.1420710543\H,0.9499999626,-0.5480728682,-0.5790547374\H,-0.4421353 725,-1.6195859933,-0.3726592269\\Version=ES64L-G16RevC.01\State=1-A\HF =-381.7280109\RMSD=3.784e-09\RMSF=5.816e-06\Dipole=0.8494654,0.514275, -1.3090826\Quadrupole=2.6551908,-2.5892737,-0.0659171,-0.1796134,3.833 1396,0.9821371\PG=C01 [X(C4H6O3)]\\@ The archive entry for this job was punched. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 59 minutes 30.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.1 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:49:43 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-13362/556884/Gau-26037.chk" ----------------------------------- C4H6O3 acetoacetic acid in water C1 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0169185877,-0.6568159941,-0.0724696074 C,0,0.1562642633,-0.6363271683,1.4468360721 C,0,1.0411749911,0.4435612506,2.0226186513 H,0,1.0369882125,0.392509769,3.1131708696 H,0,2.0668876327,0.3186527682,1.653325695 H,0,0.6949551509,1.4284527506,1.6915102058 O,0,-0.391919886,-1.4762380843,2.1383796944 C,0,-0.9337348878,0.4498090144,-0.5593334727 O,0,-1.0979529018,0.3914829486,-1.8941566351 H,0,-1.701365076,1.117536856,-2.1468399419 O,0,-1.4685177548,1.2847956932,0.1420710543 H,0,0.9499999626,-0.5480728682,-0.5790547374 H,0,-0.4421353725,-1.6195859933,-0.3726592269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5173 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5102 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.2183 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3462 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.2146 calculate D2E/DX2 analytically ! ! R12 R(9,10) 0.9773 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 112.175 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.9552 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1641 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 108.187 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 108.5911 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.6372 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0461 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.2482 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.6986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.1913 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.756 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.0311 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.5384 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 110.0491 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 107.2244 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 111.1177 calculate D2E/DX2 analytically ! ! A17 A(1,8,11) 125.6021 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 123.2785 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 107.4281 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -74.7637 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 106.1824 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 46.3683 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -132.6856 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 164.8304 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -14.2235 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -178.446 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,11) 1.0965 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 58.842 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,11) -121.6155 calculate D2E/DX2 analytically ! ! D11 D(13,1,8,9) -57.7084 calculate D2E/DX2 analytically ! ! D12 D(13,1,8,11) 121.8341 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 176.5332 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -62.7562 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) 55.0081 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,4) -4.4381 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,5) 116.2726 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,6) -125.9631 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 179.4019 calculate D2E/DX2 analytically ! ! D20 D(11,8,9,10) -0.1532 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 -0.016919 -0.656816 -0.072470 2 6 0 0.156264 -0.636327 1.446836 3 6 0 1.041175 0.443561 2.022619 4 1 0 1.036988 0.392510 3.113171 5 1 0 2.066888 0.318653 1.653326 6 1 0 0.694955 1.428453 1.691510 7 8 0 -0.391920 -1.476238 2.138380 8 6 0 -0.933735 0.449809 -0.559333 9 8 0 -1.097953 0.391483 -1.894157 10 1 0 -1.701365 1.117537 -2.146840 11 8 0 -1.468518 1.284796 0.142071 12 1 0 0.950000 -0.548073 -0.579055 13 1 0 -0.442135 -1.619586 -0.372659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529281 0.000000 3 C 2.592255 1.510216 0.000000 4 H 3.515695 2.147289 1.091755 0.000000 5 H 2.876136 2.145951 1.097299 1.788098 0.000000 6 H 2.822540 2.147876 1.095222 1.792005 1.765025 7 O 2.387453 1.218273 2.398498 2.546412 3.082636 8 C 1.517303 2.528341 3.250659 4.168252 3.730522 9 O 2.363495 3.713716 4.463150 5.443464 4.754593 10 H 3.207600 4.409233 5.035887 5.974275 5.411026 11 O 2.433726 2.834262 3.246951 3.987627 3.964393 12 H 1.096989 2.177622 2.785741 3.811141 2.642380 13 H 1.094463 2.153008 3.492011 4.288047 3.762523 6 7 8 9 10 6 H 0.000000 7 O 3.133404 0.000000 8 C 2.945619 3.358702 0.000000 9 O 4.140873 4.499802 1.346151 0.000000 10 H 4.535631 5.177395 1.885549 0.977297 0.000000 11 O 2.664960 3.573180 1.214563 2.254229 2.306796 12 H 3.021120 3.169651 2.131810 2.608902 3.501706 13 H 3.852831 2.515628 2.135161 2.605657 3.496458 11 12 13 11 O 0.000000 12 H 3.119080 0.000000 13 H 3.123114 1.768836 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 -0.094035 0.723917 0.531397 2 6 0 1.277271 0.270429 0.028834 3 6 0 1.813570 -1.030728 0.576670 4 1 0 2.764517 -1.276783 0.100137 5 1 0 1.957797 -0.945201 1.661082 6 1 0 1.089892 -1.835356 0.408214 7 8 0 1.897370 0.955679 -0.764953 8 6 0 -1.224090 -0.080321 -0.083732 9 8 0 -2.421757 0.358135 0.346935 10 1 0 -3.106596 -0.187351 -0.087288 11 8 0 -1.093238 -0.996987 -0.869712 12 1 0 -0.162328 0.631423 1.622344 13 1 0 -0.238579 1.778867 0.278343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1483728 1.6474197 1.5205809 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 296.5305897531 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 -0.094035 0.723917 0.531397 2 C 2 1.9255 1.100 1.277271 0.270429 0.028834 3 C 3 1.9255 1.100 1.813570 -1.030728 0.576670 4 H 4 1.4430 1.100 2.764517 -1.276783 0.100137 5 H 5 1.4430 1.100 1.957797 -0.945201 1.661082 6 H 6 1.4430 1.100 1.089892 -1.835356 0.408214 7 O 7 1.7500 1.100 1.897370 0.955679 -0.764953 8 C 8 1.9255 1.100 -1.224090 -0.080321 -0.083732 9 O 9 1.7500 1.100 -2.421757 0.358135 0.346935 10 H 10 1.4430 1.100 -3.106596 -0.187351 -0.087288 11 O 11 1.7500 1.100 -1.093238 -0.996987 -0.869712 12 H 12 1.4430 1.100 -0.162328 0.631423 1.622344 13 H 13 1.4430 1.100 -0.238579 1.778867 0.278343 ------------------------------------------------------------------------------ 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-13362/556884/Gau-26037.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= 4212675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1181. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1163 12. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1157 164. Error on total polarization charges = 0.00437 SCF Done: E(RB3LYP) = -381.728010918 A.U. after 1 cycles NFock= 1 Conv=0.38D-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= 3.38D+01 2.47D+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= 9.86D+00 1.04D+00. 39 vectors produced by pass 2 Test12= 5.79D-15 2.38D-09 XBig12= 4.88D-02 3.94D-02. 39 vectors produced by pass 3 Test12= 5.79D-15 2.38D-09 XBig12= 1.05D-04 1.83D-03. 39 vectors produced by pass 4 Test12= 5.79D-15 2.38D-09 XBig12= 1.66D-07 7.09D-05. 24 vectors produced by pass 5 Test12= 5.79D-15 2.38D-09 XBig12= 1.71D-10 2.12D-06. 3 vectors produced by pass 6 Test12= 5.79D-15 2.38D-09 XBig12= 1.02D-13 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 222 with 42 vectors. Isotropic polarizability for W= 0.000000 58.14 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 -- -19.20608 -19.15377 -19.15090 -10.33967 -10.29096 Alpha occ. eigenvalues -- -10.21167 -10.18819 -1.11679 -1.04988 -1.02733 Alpha occ. eigenvalues -- -0.79264 -0.73353 -0.63330 -0.53525 -0.50945 Alpha occ. eigenvalues -- -0.49185 -0.48769 -0.46092 -0.44087 -0.43344 Alpha occ. eigenvalues -- -0.40046 -0.39552 -0.38218 -0.36174 -0.33027 Alpha occ. eigenvalues -- -0.29085 -0.25940 Alpha virt. eigenvalues -- -0.02567 -0.00207 0.08271 0.10405 0.14075 Alpha virt. eigenvalues -- 0.15351 0.16920 0.17725 0.20038 0.23148 Alpha virt. eigenvalues -- 0.27517 0.29771 0.32814 0.36462 0.49327 Alpha virt. eigenvalues -- 0.53229 0.54172 0.55673 0.57936 0.61380 Alpha virt. eigenvalues -- 0.63738 0.66175 0.67976 0.69143 0.72803 Alpha virt. eigenvalues -- 0.74868 0.79533 0.81244 0.82543 0.83381 Alpha virt. eigenvalues -- 0.86330 0.88612 0.90342 0.91638 0.92942 Alpha virt. eigenvalues -- 0.96180 0.96314 0.97688 1.00389 1.08931 Alpha virt. eigenvalues -- 1.09043 1.11052 1.19248 1.27615 1.37641 Alpha virt. eigenvalues -- 1.39644 1.41043 1.45563 1.51238 1.57742 Alpha virt. eigenvalues -- 1.60728 1.69768 1.70416 1.73417 1.76803 Alpha virt. eigenvalues -- 1.78020 1.80147 1.83669 1.87452 1.89424 Alpha virt. eigenvalues -- 1.91197 1.92507 1.95464 2.01694 2.04352 Alpha virt. eigenvalues -- 2.10017 2.14320 2.18777 2.28543 2.34416 Alpha virt. eigenvalues -- 2.38063 2.42093 2.43832 2.49843 2.58878 Alpha virt. eigenvalues -- 2.60027 2.67586 2.73325 2.84295 2.93725 Alpha virt. eigenvalues -- 2.96023 2.96690 3.09601 3.81390 3.96910 Alpha virt. eigenvalues -- 4.06323 4.12698 4.24206 4.43583 4.54275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.571610 0.274339 -0.123069 0.005853 0.001765 -0.000260 2 C 0.274339 4.433283 0.334590 -0.021848 -0.018966 -0.019818 3 C -0.123069 0.334590 5.355326 0.352021 0.349229 0.346149 4 H 0.005853 -0.021848 0.352021 0.523134 -0.020735 -0.020335 5 H 0.001765 -0.018966 0.349229 -0.020735 0.517485 -0.022345 6 H -0.000260 -0.019818 0.346149 -0.020335 -0.022345 0.510636 7 O -0.077355 0.591137 -0.082369 0.004440 0.001142 0.001792 8 C 0.303993 -0.019427 0.000544 -0.000045 0.000003 0.002293 9 O -0.095822 0.001871 -0.000076 0.000001 0.000003 0.000041 10 H 0.009885 -0.000217 0.000020 -0.000000 -0.000001 -0.000014 11 O -0.095439 0.012696 -0.004689 0.000051 0.000165 0.008784 12 H 0.333358 -0.019393 0.003769 -0.000100 0.001181 -0.000616 13 H 0.332457 -0.021137 0.005443 -0.000151 -0.000145 0.000042 7 8 9 10 11 12 1 C -0.077355 0.303993 -0.095822 0.009885 -0.095439 0.333358 2 C 0.591137 -0.019427 0.001871 -0.000217 0.012696 -0.019393 3 C -0.082369 0.000544 -0.000076 0.000020 -0.004689 0.003769 4 H 0.004440 -0.000045 0.000001 -0.000000 0.000051 -0.000100 5 H 0.001142 0.000003 0.000003 -0.000001 0.000165 0.001181 6 H 0.001792 0.002293 0.000041 -0.000014 0.008784 -0.000616 7 O 8.023994 -0.000452 -0.000015 0.000002 -0.000573 0.001932 8 C -0.000452 4.273029 0.299555 -0.005249 0.580235 -0.016896 9 O -0.000015 0.299555 8.216841 0.221687 -0.080638 0.000636 10 H 0.000002 -0.005249 0.221687 0.328411 0.008482 -0.000224 11 O -0.000573 0.580235 -0.080638 0.008482 8.056211 0.001161 12 H 0.001932 -0.016896 0.000636 -0.000224 0.001161 0.496873 13 H 0.005854 -0.014557 0.000669 -0.000161 0.001149 -0.018769 13 1 C 0.332457 2 C -0.021137 3 C 0.005443 4 H -0.000151 5 H -0.000145 6 H 0.000042 7 O 0.005854 8 C -0.014557 9 O 0.000669 10 H -0.000161 11 O 0.001149 12 H -0.018769 13 H 0.496145 Mulliken charges: 1 1 C -0.441315 2 C 0.472890 3 C -0.536887 4 H 0.177715 5 H 0.191219 6 H 0.193650 7 O -0.469530 8 C 0.596974 9 O -0.564752 10 H 0.437379 11 O -0.487595 12 H 0.217088 13 H 0.213162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011065 2 C 0.472890 3 C 0.025698 7 O -0.469530 8 C 0.596974 9 O -0.127373 11 O -0.487595 APT charges: 1 1 C -0.224678 2 C 0.989994 3 C -0.157276 4 H 0.004906 5 H 0.033780 6 H 0.062284 7 O -0.799254 8 C 1.390787 9 O -0.847707 10 H 0.342836 11 O -0.875056 12 H 0.048644 13 H 0.030740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145294 2 C 0.989994 3 C -0.056306 7 O -0.799254 8 C 1.390787 9 O -0.504871 11 O -0.875056 Electronic spatial extent (au): = 814.9904 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3599 Y= -0.6270 Z= 3.3881 Tot= 4.1763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9461 YY= -42.3471 ZZ= -41.3637 XY= -3.2139 XZ= 4.6704 YZ= -0.6427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2728 YY= -2.1282 ZZ= -1.1447 XY= -3.2139 XZ= 4.6704 YZ= -0.6427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8845 YYY= 2.2704 ZZZ= 2.0597 XYY= -2.5812 XXY= -15.1460 XXZ= 1.1785 XZZ= -1.3893 YZZ= 0.9130 YYZ= 3.0363 XYZ= 6.1280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -550.2348 YYYY= -190.9429 ZZZZ= -119.0981 XXXY= 11.2220 XXXZ= 26.5621 YYYX= 0.4176 YYYZ= 0.8564 ZZZX= 0.3284 ZZZY= 0.0099 XXYY= -150.8994 XXZZ= -136.8941 YYZZ= -56.5864 XXYZ= 1.7580 YYXZ= -0.1087 ZZXY= -2.7313 N-N= 2.965305897531D+02 E-N=-1.486647996791D+03 KE= 3.783226274752D+02 Exact polarizability: 65.507 -0.336 56.932 -4.490 0.925 51.969 Approx polarizability: 70.340 1.336 70.315 -9.600 2.366 66.791 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 --- -15.0815 -9.7409 -0.0009 -0.0004 0.0002 7.1814 Low frequencies --- 23.4221 51.9027 125.5092 Diagonal vibrational polarizability: 71.8058068 20.4615766 119.5782218 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 -- 21.9511 51.8773 125.5056 Red. masses -- 5.6130 3.5864 1.1087 Frc consts -- 0.0016 0.0057 0.0103 IR Inten -- 1.6392 7.3594 0.0956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.14 -0.01 0.10 -0.18 -0.00 0.01 -0.02 2 6 -0.00 -0.00 -0.01 0.02 0.05 -0.04 -0.01 0.00 -0.01 3 6 -0.10 0.04 0.18 -0.14 -0.06 -0.13 -0.03 -0.01 -0.02 4 1 -0.09 -0.07 0.27 -0.02 0.02 0.07 -0.29 -0.29 -0.40 5 1 -0.17 0.16 0.18 -0.42 -0.26 -0.07 0.51 0.23 -0.11 6 1 -0.13 0.05 0.23 -0.11 -0.01 -0.47 -0.25 0.08 0.52 7 8 0.09 -0.13 -0.05 0.20 0.11 0.15 0.04 0.03 0.04 8 6 0.00 0.04 -0.04 -0.02 -0.04 0.01 -0.00 -0.00 -0.00 9 8 0.01 -0.24 0.26 -0.00 -0.02 0.05 -0.01 -0.01 -0.00 10 1 0.02 -0.26 0.27 -0.02 -0.09 0.16 -0.00 -0.02 0.01 11 8 0.01 0.20 -0.23 -0.05 -0.13 0.11 0.00 -0.01 0.01 12 1 -0.05 0.36 -0.13 -0.00 0.33 -0.16 0.01 0.02 -0.02 13 1 0.02 0.08 -0.37 -0.03 0.04 -0.39 -0.01 0.01 -0.03 4 5 6 A A A Frequencies -- 169.2155 338.0240 400.1179 Red. masses -- 5.4177 3.1013 3.0063 Frc consts -- 0.0914 0.2088 0.2836 IR Inten -- 3.2759 4.8184 0.9139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.12 0.04 -0.10 0.04 0.03 -0.06 0.09 2 6 -0.09 0.03 0.01 0.01 0.09 -0.03 0.08 0.04 -0.13 3 6 -0.27 -0.10 -0.12 -0.22 0.05 0.08 -0.04 0.06 0.01 4 1 -0.29 -0.17 -0.13 -0.21 -0.22 0.23 0.01 -0.07 0.18 5 1 -0.28 -0.26 -0.10 -0.35 0.12 0.09 -0.19 0.19 0.02 6 1 -0.38 0.03 -0.25 -0.39 0.21 0.06 -0.09 0.10 0.03 7 8 -0.10 -0.07 -0.09 -0.03 0.09 -0.06 0.21 -0.01 -0.07 8 6 0.11 0.07 0.08 0.09 -0.09 -0.06 -0.07 0.05 0.04 9 8 0.00 -0.10 -0.08 0.19 0.06 0.05 -0.17 -0.08 -0.05 10 1 0.13 -0.21 -0.15 0.05 0.16 0.14 -0.02 -0.22 -0.12 11 8 0.34 0.06 0.12 -0.04 -0.10 -0.07 -0.03 0.05 0.06 12 1 0.02 0.18 0.12 0.06 -0.41 0.02 0.24 -0.51 0.07 13 1 0.00 0.16 0.08 -0.12 -0.06 0.33 -0.03 0.05 0.58 7 8 9 A A A Frequencies -- 498.1133 513.9433 559.9495 Red. masses -- 3.5588 1.7308 3.0518 Frc consts -- 0.5203 0.2694 0.5638 IR Inten -- 6.3898 27.8322 84.6549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.11 -0.04 0.03 -0.03 0.14 0.01 -0.04 2 6 0.12 0.20 0.25 -0.06 -0.02 0.01 0.15 -0.04 0.03 3 6 0.02 0.05 -0.05 0.02 0.00 -0.01 0.03 -0.15 0.09 4 1 -0.15 0.03 -0.39 0.03 0.14 -0.06 0.00 -0.48 0.20 5 1 0.25 -0.48 -0.04 0.06 0.00 -0.02 -0.08 -0.16 0.11 6 1 -0.19 0.28 -0.29 0.11 -0.08 -0.00 -0.20 0.06 0.05 7 8 0.05 -0.13 -0.08 -0.00 -0.04 0.04 -0.14 0.16 -0.04 8 6 0.02 -0.02 -0.05 -0.01 0.12 -0.17 0.03 0.11 -0.04 9 8 0.01 -0.06 -0.04 0.03 0.02 0.03 -0.05 -0.07 -0.06 10 1 0.07 -0.15 -0.02 -0.01 -0.41 0.62 0.16 -0.53 0.18 11 8 -0.16 -0.06 -0.03 0.04 -0.05 0.04 -0.10 0.02 0.05 12 1 -0.21 0.06 0.09 -0.17 -0.39 -0.08 0.03 0.09 -0.04 13 1 -0.11 0.10 0.11 0.07 0.13 0.35 0.35 0.02 -0.10 10 11 12 A A A Frequencies -- 652.3443 658.9683 814.8815 Red. masses -- 3.2988 1.6036 3.4212 Frc consts -- 0.8271 0.4103 1.3385 IR Inten -- 35.0006 134.4154 4.7606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.07 0.00 -0.03 0.06 0.13 -0.24 -0.15 2 6 0.15 0.07 0.07 -0.02 -0.00 -0.02 0.00 -0.05 0.10 3 6 0.04 -0.05 0.04 -0.02 0.03 -0.02 -0.07 0.25 -0.06 4 1 -0.06 -0.33 -0.02 -0.00 0.06 -0.00 -0.18 0.21 -0.24 5 1 0.04 -0.34 0.06 -0.03 0.09 -0.02 -0.03 -0.05 -0.04 6 1 -0.26 0.25 -0.14 0.02 -0.00 0.01 -0.25 0.44 -0.24 7 8 0.01 0.04 -0.08 0.02 -0.01 0.01 -0.06 -0.08 0.07 8 6 -0.13 -0.07 -0.02 0.01 -0.10 0.12 0.02 0.08 0.01 9 8 -0.13 0.12 0.08 0.01 0.06 -0.09 -0.02 -0.02 0.00 10 1 -0.38 0.17 0.42 0.06 -0.60 0.67 0.14 -0.12 -0.13 11 8 0.20 -0.01 -0.03 -0.02 0.04 -0.05 0.01 0.06 0.07 12 1 -0.15 -0.01 -0.06 0.11 0.22 0.08 0.10 -0.08 -0.14 13 1 -0.13 -0.14 -0.12 -0.10 -0.10 -0.18 0.36 -0.23 -0.24 13 14 15 A A A Frequencies -- 874.6550 915.2397 1043.5491 Red. masses -- 2.4149 2.1147 1.8445 Frc consts -- 1.0885 1.0437 1.1835 IR Inten -- 3.5690 4.5386 10.0741 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.18 0.19 0.11 -0.08 -0.05 0.13 -0.03 2 6 0.04 -0.07 0.01 -0.06 0.03 0.02 -0.02 -0.10 -0.05 3 6 -0.03 0.08 -0.10 -0.04 -0.02 0.07 0.13 0.08 -0.03 4 1 0.07 -0.03 0.16 -0.10 0.29 -0.20 0.02 -0.53 0.09 5 1 -0.23 0.45 -0.10 0.21 -0.26 0.05 -0.22 -0.08 0.03 6 1 -0.04 0.04 0.12 0.13 -0.14 -0.07 -0.35 0.53 -0.16 7 8 -0.01 -0.02 0.02 -0.04 0.00 0.02 -0.03 -0.04 0.07 8 6 -0.05 -0.00 -0.13 -0.02 -0.10 0.04 -0.02 -0.05 0.06 9 8 -0.08 0.01 0.04 -0.08 0.03 0.01 0.03 -0.01 -0.02 10 1 -0.27 0.16 0.14 -0.17 0.08 0.08 -0.07 0.06 0.05 11 8 0.02 -0.10 -0.06 0.02 -0.04 -0.07 -0.01 0.00 -0.02 12 1 -0.05 0.38 0.20 0.60 -0.24 -0.08 0.08 -0.16 -0.04 13 1 0.47 0.01 -0.19 0.19 0.19 0.27 0.07 0.21 0.26 16 17 18 A A A Frequencies -- 1052.0554 1167.1637 1190.2122 Red. masses -- 2.0030 2.6920 1.5395 Frc consts -- 1.3062 2.1607 1.2849 IR Inten -- 41.4468 375.1864 16.6653 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.13 0.02 0.03 0.03 0.03 -0.04 -0.00 2 6 0.10 0.04 0.14 -0.01 -0.07 -0.07 -0.09 0.11 0.04 3 6 -0.03 -0.04 -0.13 0.01 0.03 0.04 0.07 -0.03 -0.05 4 1 0.18 -0.02 0.28 -0.08 -0.01 -0.12 0.12 -0.34 0.22 5 1 -0.21 0.57 -0.14 0.02 -0.14 0.04 -0.14 0.06 -0.02 6 1 0.08 -0.21 0.29 -0.04 0.11 -0.12 -0.05 0.04 0.13 7 8 -0.05 -0.04 0.01 -0.00 0.00 0.02 -0.01 -0.04 0.03 8 6 0.04 -0.07 0.08 0.23 -0.01 -0.01 0.02 0.06 -0.07 9 8 -0.04 0.03 0.00 -0.17 0.11 0.10 -0.02 0.01 0.02 10 1 0.07 -0.06 -0.06 0.50 -0.39 -0.36 0.10 -0.08 -0.06 11 8 0.00 0.02 -0.01 0.00 -0.08 -0.06 0.00 -0.02 0.00 12 1 -0.26 -0.31 -0.17 -0.37 -0.06 -0.01 0.68 0.13 0.04 13 1 -0.10 0.10 0.22 -0.35 -0.03 -0.03 -0.45 -0.12 -0.10 19 20 21 A A A Frequencies -- 1259.8079 1315.9714 1399.7950 Red. masses -- 1.6245 1.6190 2.4077 Frc consts -- 1.5191 1.6519 2.7796 IR Inten -- 24.7316 39.4981 199.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.00 -0.16 0.00 -0.01 -0.18 -0.03 -0.02 2 6 -0.15 0.14 0.00 0.10 -0.04 0.03 0.04 -0.00 0.01 3 6 0.05 -0.02 -0.01 -0.03 -0.01 -0.00 -0.03 0.04 -0.03 4 1 0.05 -0.28 0.14 0.01 0.19 -0.02 0.02 -0.08 0.13 5 1 -0.05 -0.14 0.02 0.06 0.12 -0.02 0.07 -0.20 -0.02 6 1 0.04 -0.05 0.12 -0.03 0.00 -0.04 0.11 -0.12 0.14 7 8 0.04 -0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 8 6 -0.01 -0.04 0.04 -0.08 0.01 0.00 0.28 0.01 -0.00 9 8 -0.01 0.03 0.02 0.03 0.05 0.04 -0.08 -0.02 -0.02 10 1 0.22 -0.14 -0.14 0.47 -0.30 -0.28 -0.49 0.30 0.28 11 8 0.01 -0.01 -0.02 0.02 -0.04 -0.04 -0.04 0.01 0.01 12 1 -0.28 -0.07 -0.03 0.55 0.16 0.06 0.40 0.04 0.02 13 1 0.79 0.05 -0.05 0.36 0.12 0.16 0.42 0.06 0.04 22 23 24 A A A Frequencies -- 1405.9302 1462.3486 1483.4378 Red. masses -- 1.3685 1.0968 1.0626 Frc consts -- 1.5938 1.3819 1.3777 IR Inten -- 54.0479 30.6746 23.1433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 0.03 -0.06 -0.05 0.01 -0.01 -0.01 2 6 -0.04 0.05 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 3 6 0.05 -0.13 0.06 0.02 -0.00 0.01 -0.05 0.01 0.01 4 1 0.02 0.33 -0.25 -0.07 -0.01 -0.16 0.11 -0.23 0.42 5 1 -0.07 0.61 0.00 -0.20 -0.02 0.04 0.64 0.18 -0.10 6 1 -0.34 0.33 -0.38 0.04 -0.03 0.08 0.07 0.01 -0.48 7 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 8 6 0.06 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 9 8 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.11 0.07 0.06 -0.03 0.02 0.02 -0.00 0.00 0.00 11 8 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 12 1 0.04 -0.01 -0.00 -0.14 0.66 0.01 -0.07 0.16 0.00 13 1 0.14 -0.00 -0.03 -0.05 0.11 0.66 -0.02 0.03 0.16 25 26 27 A A A Frequencies -- 1494.6553 1799.2699 1811.8865 Red. masses -- 1.0518 9.9911 10.0965 Frc consts -- 1.3845 19.0570 19.5292 IR Inten -- 23.6134 285.1203 402.1241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 0.04 -0.01 0.01 -0.02 -0.04 2 6 -0.02 -0.01 -0.02 -0.29 -0.35 0.37 -0.21 -0.22 0.29 3 6 -0.00 -0.04 -0.04 0.01 0.03 -0.02 0.01 0.02 -0.02 4 1 0.33 0.47 0.37 0.02 -0.15 0.13 -0.01 -0.15 0.07 5 1 0.20 -0.29 -0.03 0.09 0.14 -0.03 0.02 0.10 -0.02 6 1 -0.43 0.28 0.35 -0.06 0.11 -0.17 0.02 0.02 -0.09 7 8 0.00 0.01 -0.00 0.19 0.22 -0.24 0.14 0.15 -0.18 8 6 0.00 0.00 0.00 0.04 -0.32 -0.28 -0.01 0.45 0.38 9 8 -0.00 -0.00 -0.00 -0.02 0.03 0.02 0.01 -0.04 -0.03 10 1 -0.01 0.00 0.00 0.17 -0.12 -0.11 -0.27 0.18 0.17 11 8 -0.00 -0.00 -0.00 -0.03 0.20 0.17 0.03 -0.28 -0.24 12 1 -0.06 0.08 0.00 0.21 0.09 0.01 0.00 -0.14 -0.04 13 1 -0.02 0.01 0.08 -0.12 0.04 0.16 -0.21 -0.06 -0.07 28 29 30 A A A Frequencies -- 3057.6371 3072.8231 3123.1387 Red. masses -- 1.0386 1.0620 1.0973 Frc consts -- 5.7208 5.9083 6.3062 IR Inten -- 1.9871 1.3451 5.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 -0.03 -0.06 0.00 -0.01 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.03 -0.05 -0.07 4 1 0.36 -0.09 -0.19 0.04 -0.01 -0.02 -0.18 0.04 0.08 5 1 0.10 0.06 0.73 0.01 0.01 0.07 0.08 0.04 0.61 6 1 -0.34 -0.38 -0.09 -0.05 -0.05 -0.01 0.50 0.55 0.10 7 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.01 0.01 -0.09 -0.05 -0.08 0.85 0.00 0.00 -0.04 13 1 0.00 -0.04 0.01 -0.06 0.48 -0.13 -0.01 0.10 -0.02 31 32 33 A A A Frequencies -- 3127.4550 3168.5113 3670.1265 Red. masses -- 1.1008 1.1042 1.0644 Frc consts -- 6.3436 6.5317 8.4471 IR Inten -- 2.2128 15.5806 92.1690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 0.00 -0.00 0.00 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 0.01 0.01 -0.08 -0.01 0.04 -0.00 -0.00 0.00 4 1 0.01 -0.00 -0.00 0.77 -0.20 -0.39 0.00 0.00 -0.00 5 1 -0.01 -0.00 -0.07 -0.04 -0.02 -0.20 0.00 0.00 -0.00 6 1 -0.05 -0.06 -0.01 0.26 0.30 0.07 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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.03 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.72 0.54 0.43 11 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.03 0.03 -0.49 0.00 -0.00 -0.01 0.00 0.00 -0.00 13 1 -0.11 0.83 -0.19 -0.00 0.01 -0.00 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 -- 350.545945 1095.495735 1186.876169 X 0.999249 -0.034159 0.018276 Y 0.034916 0.998471 -0.042852 Z -0.016784 0.043458 0.998914 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24708 0.07906 0.07298 Rotational constants (GHZ): 5.14837 1.64742 1.52058 Zero-point vibrational energy 261387.4 (Joules/Mol) 62.47309 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.58 74.64 180.57 243.46 486.34 (Kelvin) 575.68 716.67 739.45 805.64 938.58 948.11 1172.43 1258.43 1316.83 1501.43 1513.67 1679.29 1712.45 1812.58 1893.39 2013.99 2022.82 2103.99 2134.34 2150.48 2588.75 2606.90 4399.26 4421.11 4493.50 4499.71 4558.78 5280.49 Zero-point correction= 0.099557 (Hartree/Particle) Thermal correction to Energy= 0.107323 Thermal correction to Enthalpy= 0.108267 Thermal correction to Gibbs Free Energy= 0.065682 Sum of electronic and zero-point Energies= -381.628454 Sum of electronic and thermal Energies= -381.620688 Sum of electronic and thermal Enthalpies= -381.619744 Sum of electronic and thermal Free Energies= -381.662329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.346 25.772 89.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.613 Vibrational 65.569 19.810 22.237 Vibration 1 0.593 1.985 6.449 Vibration 2 0.596 1.977 4.745 Vibration 3 0.610 1.928 3.014 Vibration 4 0.625 1.880 2.444 Vibration 5 0.718 1.600 1.221 Vibration 6 0.766 1.470 0.962 Vibration 7 0.854 1.254 0.663 Vibration 8 0.869 1.219 0.624 Vibration 9 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.614167D-30 -30.211714 -69.565042 Total V=0 0.381399D+16 15.581380 35.877454 Vib (Bot) 0.627341D-43 -43.202496 -99.477424 Vib (Bot) 1 0.943589D+01 0.974783 2.244521 Vib (Bot) 2 0.398410D+01 0.600330 1.382311 Vib (Bot) 3 0.162615D+01 0.211161 0.486215 Vib (Bot) 4 0.119125D+01 0.076001 0.175000 Vib (Bot) 5 0.550009D+00 -0.259630 -0.597821 Vib (Bot) 6 0.445420D+00 -0.351230 -0.808737 Vib (Bot) 7 0.330503D+00 -0.480825 -1.107140 Vib (Bot) 8 0.315809D+00 -0.500575 -1.152616 Vib (Bot) 9 0.277578D+00 -0.556615 -1.281652 Vib (V=0) 0.389581D+03 2.590597 5.965071 Vib (V=0) 1 0.994913D+01 0.997785 2.297485 Vib (V=0) 2 0.451535D+01 0.654692 1.507483 Vib (V=0) 3 0.220128D+01 0.342676 0.789040 Vib (V=0) 4 0.179192D+01 0.253319 0.583290 Vib (V=0) 5 0.124331D+01 0.094579 0.217777 Vib (V=0) 6 0.116963D+01 0.068047 0.156684 Vib (V=0) 7 0.109936D+01 0.041140 0.094728 Vib (V=0) 8 0.109138D+01 0.037978 0.087447 Vib (V=0) 9 0.107188D+01 0.030147 0.069417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405095D+08 7.607557 17.517046 Rotational 0.241672D+06 5.383226 12.395336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009675 -0.000000663 -0.000002104 2 6 -0.000000768 0.000002406 0.000001784 3 6 -0.000018711 -0.000001725 0.000002912 4 1 -0.000007151 -0.000002159 0.000006122 5 1 0.000000017 0.000002027 0.000005501 6 1 -0.000006348 0.000002154 0.000004473 7 8 0.000003204 -0.000006406 -0.000002822 8 6 -0.000007995 0.000001180 -0.000009505 9 8 0.000011958 0.000005033 -0.000000236 10 1 0.000005105 -0.000001383 -0.000000748 11 8 -0.000002314 -0.000007106 0.000004034 12 1 0.000007489 0.000004578 -0.000001939 13 1 0.000005839 0.000002062 -0.000007472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018711 RMS 0.000005820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009193 RMS 0.000003204 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 --- 0.00018 0.00096 0.00186 0.01998 0.02886 Eigenvalues --- 0.03991 0.04903 0.05057 0.05471 0.05805 Eigenvalues --- 0.07951 0.11131 0.12449 0.12847 0.13439 Eigenvalues --- 0.15243 0.17774 0.20079 0.21113 0.21749 Eigenvalues --- 0.24219 0.29575 0.30518 0.33672 0.33864 Eigenvalues --- 0.34025 0.34612 0.34962 0.35323 0.42130 Eigenvalues --- 0.49113 0.85122 0.86949 Angle between quadratic step and forces= 73.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00614542 RMS(Int)= 0.00002554 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88992 0.00000 0.00000 -0.00004 -0.00004 2.88989 R2 2.86729 0.00000 0.00000 -0.00007 -0.00007 2.86721 R3 2.07301 0.00000 0.00000 -0.00010 -0.00010 2.07291 R4 2.06824 0.00000 0.00000 0.00012 0.00012 2.06836 R5 2.85389 -0.00000 0.00000 0.00008 0.00008 2.85397 R6 2.30220 0.00000 0.00000 -0.00002 -0.00002 2.30218 R7 2.06312 0.00000 0.00000 -0.00000 -0.00000 2.06312 R8 2.07360 0.00000 0.00000 0.00003 0.00003 2.07362 R9 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R10 2.54386 -0.00000 0.00000 -0.00004 -0.00004 2.54382 R11 2.29519 0.00000 0.00000 0.00001 0.00001 2.29520 R12 1.84682 -0.00000 0.00000 -0.00001 -0.00001 1.84681 A1 1.95782 -0.00001 0.00000 -0.00024 -0.00024 1.95759 A2 1.93653 0.00000 0.00000 0.00021 0.00021 1.93674 A3 1.90527 0.00001 0.00000 -0.00019 -0.00019 1.90508 A4 1.88822 0.00000 0.00000 0.00075 0.00075 1.88897 A5 1.89527 -0.00000 0.00000 -0.00050 -0.00050 1.89478 A6 1.87862 -0.00000 0.00000 -0.00003 -0.00003 1.87859 A7 2.04284 -0.00001 0.00000 -0.00019 -0.00019 2.04265 A8 2.09873 0.00001 0.00000 0.00025 0.00025 2.09898 A9 2.14149 -0.00000 0.00000 -0.00007 -0.00007 2.14143 A10 1.92320 0.00000 0.00000 0.00000 0.00000 1.92320 A11 1.91560 -0.00000 0.00000 -0.00015 -0.00015 1.91545 A12 1.92041 0.00000 0.00000 0.00041 0.00041 1.92082 A13 1.91181 -0.00000 0.00000 -0.00011 -0.00011 1.91169 A14 1.92072 -0.00000 0.00000 -0.00009 -0.00009 1.92063 A15 1.87142 -0.00000 0.00000 -0.00006 -0.00006 1.87136 A16 1.93937 -0.00000 0.00000 0.00021 0.00021 1.93958 A17 2.19217 -0.00001 0.00000 -0.00034 -0.00034 2.19184 A18 2.15162 0.00001 0.00000 0.00012 0.00012 2.15173 A19 1.87497 -0.00000 0.00000 0.00003 0.00003 1.87501 D1 -1.30487 -0.00000 0.00000 0.00227 0.00227 -1.30260 D2 1.85323 -0.00000 0.00000 0.00262 0.00262 1.85585 D3 0.80928 -0.00000 0.00000 0.00322 0.00322 0.81250 D4 -2.31580 -0.00000 0.00000 0.00356 0.00356 -2.31224 D5 2.87683 0.00000 0.00000 0.00318 0.00318 2.88001 D6 -0.24825 0.00000 0.00000 0.00353 0.00353 -0.24472 D7 -3.11447 -0.00000 0.00000 -0.01293 -0.01293 -3.12740 D8 0.01914 -0.00000 0.00000 -0.01361 -0.01361 0.00553 D9 1.02699 -0.00000 0.00000 -0.01356 -0.01356 1.01343 D10 -2.12259 -0.00000 0.00000 -0.01424 -0.01424 -2.13683 D11 -1.00720 -0.00000 0.00000 -0.01366 -0.01366 -1.02086 D12 2.12641 -0.00000 0.00000 -0.01434 -0.01434 2.11207 D13 3.08108 0.00000 0.00000 -0.00084 -0.00084 3.08025 D14 -1.09530 -0.00000 0.00000 -0.00108 -0.00108 -1.09638 D15 0.96007 -0.00000 0.00000 -0.00099 -0.00099 0.95908 D16 -0.07746 0.00000 0.00000 -0.00119 -0.00119 -0.07865 D17 2.02934 -0.00000 0.00000 -0.00143 -0.00143 2.02791 D18 -2.19847 -0.00000 0.00000 -0.00135 -0.00135 -2.19982 D19 3.13115 0.00000 0.00000 -0.00148 -0.00148 3.12968 D20 -0.00267 -0.00000 0.00000 -0.00081 -0.00081 -0.00349 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.019006 0.001800 NO RMS Displacement 0.006146 0.001200 NO Predicted change in Energy=-1.134163D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5173 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5103 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2183 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0973 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0952 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3461 -DE/DX = 0.0 ! ! R11 R(8,11) 1.2146 -DE/DX = 0.0 ! ! R12 R(9,10) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.1614 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.967 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1529 -DE/DX = 0.0 ! ! A4 A(8,1,12) 108.23 -DE/DX = 0.0 ! ! A5 A(8,1,13) 108.5626 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6354 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0353 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.2625 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.6947 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.1913 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.7471 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.0548 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.5319 -DE/DX = 0.0 ! ! A14 A(4,3,6) 110.0438 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.221 -DE/DX = 0.0 ! ! A16 A(1,8,9) 111.1299 -DE/DX = 0.0 ! ! A17 A(1,8,11) 125.5829 -DE/DX = 0.0 ! ! A18 A(9,8,11) 123.2852 -DE/DX = 0.0 ! ! A19 A(8,9,10) 107.4301 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -74.6334 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 106.3326 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 46.5526 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -132.4813 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 165.0127 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -14.0213 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -179.1869 -DE/DX = 0.0 ! ! D8 D(2,1,8,11) 0.3167 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 58.0653 -DE/DX = 0.0 ! ! D10 D(12,1,8,11) -122.4311 -DE/DX = 0.0 ! ! D11 D(13,1,8,9) -58.491 -DE/DX = 0.0 ! ! D12 D(13,1,8,11) 121.0125 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 176.4851 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -62.8179 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) 54.9512 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) -4.5063 -DE/DX = 0.0 ! ! D17 D(7,2,3,5) 116.1906 -DE/DX = 0.0 ! ! D18 D(7,2,3,6) -126.0403 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 179.3173 -DE/DX = 0.0 ! ! D20 D(11,8,9,10) -0.1997 -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 0.164310D+01 0.417634D+01 0.139308D+02 x 0.849466D+00 0.215913D+01 0.720207D+01 y 0.514275D+00 0.130716D+01 0.436021D+01 z -0.130908D+01 -0.332736D+01 -0.110989D+02 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 0.581358D+02 0.861484D+01 0.958531D+01 aniso 0.142871D+02 0.211712D+01 0.235562D+01 xx 0.508407D+02 0.753381D+01 0.838249D+01 yx -0.525632D+00 -0.778907D-01 -0.866650D-01 yy 0.575130D+02 0.852254D+01 0.948261D+01 zx 0.221565D+01 0.328326D+00 0.365312D+00 zy -0.216862D+01 -0.321356D+00 -0.357557D+00 zz 0.660539D+02 0.978818D+01 0.108908D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01376741 1.21351156 -0.29590585 6 1.77318116 0.30775821 -2.40202314 6 3.57539454 -1.81162296 -1.76565685 1 4.64278552 -2.36614860 -3.44185186 1 4.88583680 -1.19545920 -0.28144646 1 2.52735969 -3.43440339 -1.02286305 8 1.70992842 1.30609873 -4.47553458 6 -2.12502136 -0.63175460 0.19593507 8 -3.68334066 0.23401250 2.01067877 1 -5.02442726 -1.01646251 2.23103416 8 -2.44213365 -2.62949090 -0.88868236 1 1.05573728 1.48340971 1.47576562 1 -0.79966350 3.03886926 -0.82881910 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.164310D+01 0.417634D+01 0.139308D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.164310D+01 0.417634D+01 0.139308D+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 0.581358D+02 0.861484D+01 0.958531D+01 aniso 0.142871D+02 0.211712D+01 0.235562D+01 xx 0.571936D+02 0.847522D+01 0.942996D+01 yx -0.954511D+00 -0.141444D+00 -0.157378D+00 yy 0.569767D+02 0.844307D+01 0.939418D+01 zx -0.798688D+01 -0.118353D+01 -0.131686D+01 zy 0.122630D+00 0.181720D-01 0.202190D-01 zz 0.602372D+02 0.892624D+01 0.993178D+01 ---------------------------------------------------------------------- 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\\0,1\C,-0.0169185877,-0.656815 9941,-0.0724696074\C,0.1562642633,-0.6363271683,1.4468360721\C,1.04117 49911,0.4435612506,2.0226186513\H,1.0369882125,0.392509769,3.113170869 6\H,2.0668876327,0.3186527682,1.653325695\H,0.6949551509,1.4284527506, 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REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 10 minutes 31.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:50:36 2021.