Entering Gaussian System, Link 0=g16 Input=L-malic-acid8.gjf Output=L-malic-acid8.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-14367.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 14371. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: EM64M-G16RevB.01 20-Dec-2017 16-Dec-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=16GB %chk=M8.chk ---------------------------------------------------------------------- # opt freq=vcd b3lyp scrf=(cpcm,solvent=ethanol) def2tzvpp empiricaldi spersion=gd3bj integral=(acc2e=14,grid=superfinegrid,noxctest) scf=con ver=12 ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=1,72=4,74=-5,75=-7,124=41/1,2,3; 4//1; 5/5=2,6=12,38=5,53=4,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2105,71=1,72=4,74=-5,75=-7,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=12,38=5,53=4,87=14/2; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.5279 0. 0. O 2.0663 1.3241 0. C 2.1491 -0.7996 1.136 C 1.6596 -0.3582 2.4861 O -0.698 0.9726 -0.2482 O -0.5482 -1.2095 0.2186 O 0.6582 0.2854 2.7461 O 2.4529 -0.8106 3.479 H 1.832 -0.4476 -0.9535 H 1.3637 1.909 -0.3496 H 1.9147 -1.8646 1.0323 H 3.2375 -0.67 1.1137 H -1.514 -1.0352 0.2137 H 2.037 -0.4633 4.296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5279 estimate D2E/DX2 ! ! R2 R(1,6) 1.2226 estimate D2E/DX2 ! ! R3 R(1,7) 1.3458 estimate D2E/DX2 ! ! R4 R(2,3) 1.4294 estimate D2E/DX2 ! ! R5 R(2,4) 1.5218 estimate D2E/DX2 ! ! R6 R(2,10) 1.0964 estimate D2E/DX2 ! ! R7 R(3,11) 0.9788 estimate D2E/DX2 ! ! R8 R(4,5) 1.5024 estimate D2E/DX2 ! ! R9 R(4,12) 1.0954 estimate D2E/DX2 ! ! R10 R(4,13) 1.0963 estimate D2E/DX2 ! ! R11 R(5,8) 1.2185 estimate D2E/DX2 ! ! R12 R(5,9) 1.349 estimate D2E/DX2 ! ! R13 R(7,14) 0.9814 estimate D2E/DX2 ! ! R14 R(9,15) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.8139 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.0378 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.0217 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.1274 estimate D2E/DX2 ! ! A5 A(1,2,4) 114.0926 estimate D2E/DX2 ! ! A6 A(1,2,10) 106.1036 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.45 estimate D2E/DX2 ! ! A8 A(3,2,10) 105.8855 estimate D2E/DX2 ! ! A9 A(4,2,10) 108.7531 estimate D2E/DX2 ! ! A10 A(2,3,11) 106.4506 estimate D2E/DX2 ! ! A11 A(2,4,5) 112.5479 estimate D2E/DX2 ! ! A12 A(2,4,12) 110.661 estimate D2E/DX2 ! ! A13 A(2,4,13) 109.1453 estimate D2E/DX2 ! ! A14 A(5,4,12) 107.5172 estimate D2E/DX2 ! ! A15 A(5,4,13) 107.879 estimate D2E/DX2 ! ! A16 A(12,4,13) 108.9926 estimate D2E/DX2 ! ! A17 A(4,5,8) 127.9311 estimate D2E/DX2 ! ! A18 A(4,5,9) 111.7948 estimate D2E/DX2 ! ! A19 A(8,5,9) 120.2243 estimate D2E/DX2 ! ! A20 A(1,7,14) 103.9122 estimate D2E/DX2 ! ! A21 A(5,9,15) 104.1878 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 14.3159 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 139.4566 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -100.8308 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -169.7552 estimate D2E/DX2 ! ! D5 D(7,1,2,4) -44.6145 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 75.0981 estimate D2E/DX2 ! ! D7 D(2,1,7,14) 178.4253 estimate D2E/DX2 ! ! D8 D(6,1,7,14) -5.4747 estimate D2E/DX2 ! ! D9 D(1,2,3,11) -21.8657 estimate D2E/DX2 ! ! D10 D(4,2,3,11) -149.5224 estimate D2E/DX2 ! ! D11 D(10,2,3,11) 93.4138 estimate D2E/DX2 ! ! D12 D(1,2,4,5) -55.103 estimate D2E/DX2 ! ! D13 D(1,2,4,12) 65.2199 estimate D2E/DX2 ! ! D14 D(1,2,4,13) -174.8401 estimate D2E/DX2 ! ! D15 D(3,2,4,5) 71.4449 estimate D2E/DX2 ! ! D16 D(3,2,4,12) -168.2322 estimate D2E/DX2 ! ! D17 D(3,2,4,13) -48.2922 estimate D2E/DX2 ! ! D18 D(10,2,4,5) -173.3125 estimate D2E/DX2 ! ! D19 D(10,2,4,12) -52.9897 estimate D2E/DX2 ! ! D20 D(10,2,4,13) 66.9503 estimate D2E/DX2 ! ! D21 D(2,4,5,8) 18.8321 estimate D2E/DX2 ! ! D22 D(2,4,5,9) -163.7622 estimate D2E/DX2 ! ! D23 D(12,4,5,8) -103.2861 estimate D2E/DX2 ! ! D24 D(12,4,5,9) 74.1197 estimate D2E/DX2 ! ! D25 D(13,4,5,8) 139.3006 estimate D2E/DX2 ! ! D26 D(13,4,5,9) -43.2936 estimate D2E/DX2 ! ! D27 D(4,5,9,15) -179.9778 estimate D2E/DX2 ! ! D28 D(8,5,9,15) -2.3458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 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 1.527900 0.000000 0.000000 3 8 0 2.066300 1.324100 0.000000 4 6 0 2.149100 -0.799600 1.136000 5 6 0 1.659600 -0.358200 2.486100 6 8 0 -0.698000 0.972600 -0.248200 7 8 0 -0.548200 -1.209500 0.218600 8 8 0 0.658200 0.285400 2.746100 9 8 0 2.452900 -0.810600 3.479000 10 1 0 1.832000 -0.447600 -0.953500 11 1 0 1.363700 1.909000 -0.349600 12 1 0 1.914700 -1.864600 1.032300 13 1 0 3.237500 -0.670000 1.113700 14 1 0 -1.514000 -1.035200 0.213700 15 1 0 2.037000 -0.463300 4.296000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527900 0.000000 3 O 2.454147 1.429376 0.000000 4 C 2.559001 1.521757 2.409866 0.000000 5 C 3.010527 2.515223 3.029230 1.502403 0.000000 6 O 1.222603 2.441759 2.797590 3.628041 3.847818 7 O 1.345808 2.412647 3.647263 2.878379 3.277293 8 O 2.838265 2.894632 3.256180 2.447944 1.218451 9 O 4.333270 3.690005 4.099981 2.362639 1.349015 10 H 2.113228 1.096351 2.025581 2.142537 3.445078 11 H 2.371957 1.947681 0.978762 3.187534 3.642657 12 H 2.865040 2.166100 3.355061 1.095410 2.108993 13 H 3.488644 2.147547 2.566802 1.096316 2.114348 14 H 1.846484 3.220320 4.293077 3.784765 3.961549 15 H 4.776990 4.350798 4.653093 3.179821 1.851814 6 7 8 9 10 6 O 0.000000 7 O 2.236493 0.000000 8 O 3.358177 3.174647 0.000000 9 O 5.196152 4.449262 2.226950 0.000000 10 H 2.985853 2.760374 3.949954 4.490472 0.000000 11 H 2.266657 3.701791 3.566114 4.820867 2.477411 12 H 4.063937 2.675283 3.022979 2.717888 2.440928 13 H 4.476725 3.927313 3.198485 2.495999 2.509623 14 H 2.215958 0.981414 3.588243 5.142852 3.592123 15 H 5.494705 4.885209 2.205410 0.980346 5.253525 11 12 13 14 15 11 H 0.000000 12 H 4.056267 0.000000 13 H 3.507651 1.784235 0.000000 14 H 4.155331 3.621325 4.849755 0.000000 15 H 5.259538 3.553918 3.407486 5.440758 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.467458 -0.334499 0.082478 2 6 0 0.636050 0.855825 0.558258 3 8 0 0.617275 1.916648 -0.399561 4 6 0 -0.791161 0.500288 0.948654 5 6 0 -1.531064 -0.204647 -0.152629 6 8 0 2.250477 -0.308374 -0.856115 7 8 0 1.337568 -1.434457 0.846952 8 8 0 -1.064262 -0.776536 -1.121990 9 8 0 -2.863680 -0.200970 0.057045 10 1 0 1.153108 1.255456 1.438560 11 1 0 1.404953 1.791754 -0.966959 12 1 0 -0.799842 -0.156920 1.824968 13 1 0 -1.338446 1.419868 1.186892 14 1 0 1.903187 -2.100494 0.400136 15 1 0 -3.229693 -0.681952 -0.714816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5505711 1.2018447 1.0524347 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.5759364129 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 477.5539967454 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.467458 -0.334499 0.082478 2 C 2 1.9255 1.100 0.636050 0.855825 0.558258 3 O 3 1.7500 1.100 0.617275 1.916648 -0.399561 4 C 4 1.9255 1.100 -0.791161 0.500288 0.948654 5 C 5 1.9255 1.100 -1.531064 -0.204647 -0.152629 6 O 6 1.7500 1.100 2.250477 -0.308374 -0.856115 7 O 7 1.7500 1.100 1.337568 -1.434457 0.846952 8 O 8 1.7500 1.100 -1.064262 -0.776536 -1.121990 9 O 9 1.7500 1.100 -2.863680 -0.200970 0.057045 10 H 10 1.4430 1.100 1.153108 1.255456 1.438560 11 H 11 1.4430 1.100 1.404953 1.791754 -0.966959 12 H 12 1.4430 1.100 -0.799842 -0.156920 1.824968 13 H 13 1.4430 1.100 -1.338446 1.419868 1.186892 14 H 14 1.4430 1.100 1.903187 -2.100494 0.400136 15 H 15 1.4430 1.100 -3.229693 -0.681952 -0.714816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8866 LenP2D= 20213. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.20D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5306700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1291 451. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-15 for 516 245. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -532.454323792 A.U. after 19 cycles NFock= 19 Conv=0.73D-12 -V/T= 2.0048 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19365 -19.18708 -19.14646 -19.13976 -19.13521 Alpha occ. eigenvalues -- -10.33017 -10.32553 -10.26213 -10.20879 -1.13069 Alpha occ. eigenvalues -- -1.12485 -1.04798 -1.03140 -1.02762 -0.81526 Alpha occ. eigenvalues -- -0.72167 -0.63957 -0.59764 -0.55212 -0.53601 Alpha occ. eigenvalues -- -0.51416 -0.50567 -0.48375 -0.47891 -0.46136 Alpha occ. eigenvalues -- -0.43242 -0.42738 -0.41223 -0.40446 -0.37800 Alpha occ. eigenvalues -- -0.34732 -0.34038 -0.31346 -0.30669 -0.29637 Alpha virt. eigenvalues -- -0.02408 -0.01600 0.02673 0.04250 0.04901 Alpha virt. eigenvalues -- 0.06816 0.09247 0.10426 0.13735 0.14708 Alpha virt. eigenvalues -- 0.15400 0.17596 0.18389 0.19178 0.20531 Alpha virt. eigenvalues -- 0.23029 0.24239 0.26312 0.26947 0.29085 Alpha virt. eigenvalues -- 0.30045 0.31166 0.32041 0.33281 0.33908 Alpha virt. eigenvalues -- 0.34704 0.35924 0.37327 0.38163 0.39169 Alpha virt. eigenvalues -- 0.39983 0.41293 0.42370 0.43761 0.44111 Alpha virt. eigenvalues -- 0.44677 0.46235 0.47708 0.48665 0.48972 Alpha virt. eigenvalues -- 0.50596 0.51445 0.52513 0.53821 0.55668 Alpha virt. eigenvalues -- 0.57546 0.59270 0.60112 0.61989 0.63004 Alpha virt. eigenvalues -- 0.64448 0.67478 0.68370 0.70660 0.73396 Alpha virt. eigenvalues -- 0.75288 0.77341 0.78754 0.78887 0.81277 Alpha virt. eigenvalues -- 0.82616 0.84608 0.86716 0.87165 0.89837 Alpha virt. eigenvalues -- 0.91050 0.93493 0.96152 0.97667 0.98508 Alpha virt. eigenvalues -- 0.99513 1.01994 1.03748 1.06321 1.06479 Alpha virt. eigenvalues -- 1.07745 1.10922 1.12794 1.15642 1.17690 Alpha virt. eigenvalues -- 1.17778 1.19525 1.21945 1.23807 1.25403 Alpha virt. eigenvalues -- 1.29186 1.31189 1.33661 1.36156 1.38551 Alpha virt. eigenvalues -- 1.39879 1.41256 1.44369 1.45686 1.46706 Alpha virt. eigenvalues -- 1.47816 1.48210 1.50085 1.53644 1.57724 Alpha virt. eigenvalues -- 1.58327 1.59115 1.62267 1.66062 1.68894 Alpha virt. eigenvalues -- 1.71385 1.76080 1.77361 1.80822 1.82098 Alpha virt. eigenvalues -- 1.83838 1.87221 1.88997 1.90125 1.92939 Alpha virt. eigenvalues -- 1.95429 1.96838 1.97598 1.98096 2.00619 Alpha virt. eigenvalues -- 2.01931 2.04491 2.05585 2.07539 2.10370 Alpha virt. eigenvalues -- 2.12453 2.13817 2.18749 2.19994 2.21697 Alpha virt. eigenvalues -- 2.27002 2.31905 2.33598 2.35861 2.39561 Alpha virt. eigenvalues -- 2.40880 2.43869 2.47263 2.51484 2.53400 Alpha virt. eigenvalues -- 2.56434 2.61086 2.64595 2.65663 2.69054 Alpha virt. eigenvalues -- 2.69919 2.72438 2.73613 2.74538 2.76625 Alpha virt. eigenvalues -- 2.79541 2.82432 2.84470 2.85385 2.87269 Alpha virt. eigenvalues -- 2.90609 2.91546 2.94331 2.96404 2.97453 Alpha virt. eigenvalues -- 3.00751 3.01747 3.02801 3.06420 3.06635 Alpha virt. eigenvalues -- 3.08362 3.09478 3.10636 3.11223 3.13432 Alpha virt. eigenvalues -- 3.14748 3.15692 3.17748 3.20437 3.22199 Alpha virt. eigenvalues -- 3.23522 3.26050 3.28525 3.28938 3.30748 Alpha virt. eigenvalues -- 3.31506 3.34207 3.35245 3.36543 3.38366 Alpha virt. eigenvalues -- 3.40213 3.42017 3.42936 3.44909 3.47375 Alpha virt. eigenvalues -- 3.48275 3.51076 3.51952 3.53832 3.55524 Alpha virt. eigenvalues -- 3.56622 3.58321 3.63492 3.64825 3.67491 Alpha virt. eigenvalues -- 3.68111 3.70944 3.73936 3.75364 3.75946 Alpha virt. eigenvalues -- 3.77673 3.80427 3.83338 3.85242 3.88778 Alpha virt. eigenvalues -- 3.89622 3.92696 3.94511 3.96046 3.97858 Alpha virt. eigenvalues -- 4.02431 4.03242 4.05167 4.06360 4.07612 Alpha virt. eigenvalues -- 4.09770 4.12824 4.15717 4.17824 4.19875 Alpha virt. eigenvalues -- 4.21844 4.25721 4.26747 4.31533 4.34762 Alpha virt. eigenvalues -- 4.36652 4.39892 4.42942 4.45744 4.47034 Alpha virt. eigenvalues -- 4.51729 4.54948 4.58608 4.59006 4.69475 Alpha virt. eigenvalues -- 4.73438 4.75342 4.80649 4.80845 4.83804 Alpha virt. eigenvalues -- 4.84399 4.88293 4.91535 4.94333 4.96448 Alpha virt. eigenvalues -- 5.02583 5.07916 5.10175 5.13031 5.14573 Alpha virt. eigenvalues -- 5.16336 5.20592 5.21919 5.29516 5.34958 Alpha virt. eigenvalues -- 5.37797 5.38451 5.44696 5.47313 5.50368 Alpha virt. eigenvalues -- 5.52085 5.53432 5.55827 5.59870 5.60096 Alpha virt. eigenvalues -- 5.64623 5.66716 5.69481 5.84736 5.89377 Alpha virt. eigenvalues -- 5.90179 5.92299 5.95941 6.06691 6.12574 Alpha virt. eigenvalues -- 6.16270 6.24473 6.26807 6.30711 6.34176 Alpha virt. eigenvalues -- 6.38726 6.40364 6.42180 6.44872 6.47053 Alpha virt. eigenvalues -- 6.48092 6.50411 6.56915 6.58123 6.62593 Alpha virt. eigenvalues -- 6.64351 6.66779 6.67222 6.71300 6.72339 Alpha virt. eigenvalues -- 6.75503 6.80477 6.80899 6.83168 6.84348 Alpha virt. eigenvalues -- 6.89118 6.92230 6.95410 7.04639 7.05870 Alpha virt. eigenvalues -- 7.07101 7.21878 7.23526 7.31886 7.35212 Alpha virt. eigenvalues -- 7.36012 7.41425 7.45983 7.47965 22.93505 Alpha virt. eigenvalues -- 23.20565 23.29965 23.35743 43.79109 43.86990 Alpha virt. eigenvalues -- 43.89116 43.91279 44.13018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.409549 0.330967 -0.040293 -0.005322 -0.017595 0.649441 2 C 0.330967 4.925279 0.330802 0.104167 -0.000593 -0.092813 3 O -0.040293 0.330802 7.881232 -0.111163 0.045193 -0.007053 4 C -0.005322 0.104167 -0.111163 5.422009 0.153571 0.004745 5 C -0.017595 -0.000593 0.045193 0.153571 4.511989 0.000354 6 O 0.649441 -0.092813 -0.007053 0.004745 0.000354 7.898836 7 O 0.388345 -0.107239 0.003483 -0.003828 0.011335 -0.100441 8 O 0.022931 0.000511 -0.004057 -0.088365 0.633775 -0.004343 9 O 0.000738 0.003953 -0.000205 -0.096274 0.405201 -0.000016 10 H -0.017707 0.443545 -0.036931 -0.084869 0.015460 0.000308 11 H -0.009654 -0.056774 0.337490 0.010705 0.000569 0.026580 12 H -0.005558 0.002231 0.003364 0.359384 -0.001129 0.000096 13 H 0.005016 -0.025639 0.003834 0.394528 -0.014352 -0.000292 14 H -0.022695 0.017123 -0.000399 -0.001832 -0.000034 0.007760 15 H -0.000030 -0.001428 0.000094 0.017544 -0.029176 0.000008 7 8 9 10 11 12 1 C 0.388345 0.022931 0.000738 -0.017707 -0.009654 -0.005558 2 C -0.107239 0.000511 0.003953 0.443545 -0.056774 0.002231 3 O 0.003483 -0.004057 -0.000205 -0.036931 0.337490 0.003364 4 C -0.003828 -0.088365 -0.096274 -0.084869 0.010705 0.359384 5 C 0.011335 0.633775 0.405201 0.015460 0.000569 -0.001129 6 O -0.100441 -0.004343 -0.000016 0.000308 0.026580 0.000096 7 O 7.776570 -0.004577 -0.000095 0.004135 0.001713 0.006302 8 O -0.004577 7.906097 -0.100640 -0.000356 0.000154 0.000055 9 O -0.000095 -0.100640 7.760675 -0.000150 0.000018 0.000451 10 H 0.004135 -0.000356 -0.000150 0.554469 0.003039 0.002198 11 H 0.001713 0.000154 0.000018 0.003039 0.465792 -0.000550 12 H 0.006302 0.000055 0.000451 0.002198 -0.000550 0.512407 13 H -0.000207 0.003225 0.003599 -0.004720 -0.000853 -0.004578 14 H 0.305585 0.000306 0.000004 -0.000645 -0.000289 -0.000108 15 H 0.000018 0.006445 0.307471 0.000033 -0.000003 -0.000252 13 14 15 1 C 0.005016 -0.022695 -0.000030 2 C -0.025639 0.017123 -0.001428 3 O 0.003834 -0.000399 0.000094 4 C 0.394528 -0.001832 0.017544 5 C -0.014352 -0.000034 -0.029176 6 O -0.000292 0.007760 0.000008 7 O -0.000207 0.305585 0.000018 8 O 0.003225 0.000306 0.006445 9 O 0.003599 0.000004 0.307471 10 H -0.004720 -0.000645 0.000033 11 H -0.000853 -0.000289 -0.000003 12 H -0.004578 -0.000108 -0.000252 13 H 0.520545 0.000058 -0.000625 14 H 0.000058 0.449784 -0.000001 15 H -0.000625 -0.000001 0.458335 Mulliken charges: 1 1 C 0.311867 2 C 0.125907 3 O -0.405393 4 C -0.074999 5 C 0.285430 6 O -0.383170 7 O -0.281100 8 O -0.371160 9 O -0.284730 10 H 0.122191 11 H 0.222062 12 H 0.125685 13 H 0.120460 14 H 0.245382 15 H 0.241567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311867 2 C 0.248098 3 O -0.183330 4 C 0.171146 5 C 0.285430 6 O -0.383170 7 O -0.035718 8 O -0.371160 9 O -0.043163 Electronic spatial extent (au): = 1164.1529 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9814 Y= -0.8883 Z= 3.3493 Tot= 3.6014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5576 YY= -50.0991 ZZ= -53.0345 XY= 0.2997 XZ= 4.8871 YZ= 0.0283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6728 YY= 0.1313 ZZ= -2.8041 XY= 0.2997 XZ= 4.8871 YZ= 0.0283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9968 YYY= -24.3223 ZZZ= 2.7569 XYY= 11.0453 XXY= -12.0588 XXZ= -6.0247 XZZ= -4.1469 YZZ= 6.9575 YYZ= 0.8650 XYZ= -4.9481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.7600 YYYY= -328.9587 ZZZZ= -215.0939 XXXY= 29.7873 XXXZ= 80.5443 YYYX= -27.9356 YYYZ= -5.8932 ZZZX= -0.5502 ZZZY= -6.4477 XXYY= -152.2547 XXZZ= -172.6641 YYZZ= -89.2627 XXYZ= -0.6028 YYXZ= -3.2679 ZZXY= 8.4816 N-N= 4.775539967454D+02 E-N=-2.206706126858D+03 KE= 5.298929859571D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8866 LenP2D= 20213. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.015656467 0.011721485 -0.003748235 2 6 0.004886275 0.005718113 -0.007301264 3 8 -0.018434838 0.001130191 0.000246621 4 6 -0.000690497 0.005029429 -0.000767164 5 6 -0.010256769 0.002710676 0.015820972 6 8 0.020539239 -0.011717610 0.004486900 7 8 -0.003805957 0.010883773 0.000352400 8 8 0.011652187 -0.006008048 -0.012731934 9 8 -0.006534815 0.007511579 0.003802519 10 1 -0.003616988 -0.006546730 0.001817476 11 1 0.008258188 -0.005661862 0.004919499 12 1 0.002739327 0.003048203 -0.000244197 13 1 -0.004865893 -0.003561479 -0.001739291 14 1 0.008570448 -0.007790841 -0.000641708 15 1 0.007216560 -0.006466878 -0.004272595 ------------------------------------------------------------------- Cartesian Forces: Max 0.020539239 RMS 0.008004750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021960351 RMS 0.005932684 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00397 0.00478 0.00734 0.00884 0.01095 Eigenvalues --- 0.01303 0.02366 0.02409 0.04271 0.04437 Eigenvalues --- 0.05340 0.05463 0.08171 0.09428 0.12809 Eigenvalues --- 0.16000 0.16000 0.16000 0.18412 0.20468 Eigenvalues --- 0.22031 0.24966 0.24986 0.25000 0.25000 Eigenvalues --- 0.29618 0.30198 0.32127 0.34089 0.34093 Eigenvalues --- 0.34195 0.41079 0.51111 0.51318 0.51626 Eigenvalues --- 0.55232 0.55923 0.94239 0.96073 RFO step: Lambda=-7.94149987D-03 EMin= 3.96884014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05268717 RMS(Int)= 0.00144412 Iteration 2 RMS(Cart)= 0.00156422 RMS(Int)= 0.00037841 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00037841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88731 -0.00965 0.00000 -0.03174 -0.03174 2.85557 R2 2.31038 -0.02196 0.00000 -0.02311 -0.02311 2.28728 R3 2.54321 -0.00476 0.00000 -0.00840 -0.00840 2.53481 R4 2.70113 -0.00803 0.00000 -0.01918 -0.01918 2.68195 R5 2.87570 -0.00159 0.00000 -0.00514 -0.00514 2.87057 R6 2.07180 0.00009 0.00000 0.00025 0.00025 2.07206 R7 1.84959 -0.01107 0.00000 -0.02111 -0.02111 1.82848 R8 2.83913 0.00102 0.00000 0.00310 0.00310 2.84223 R9 2.07002 -0.00353 0.00000 -0.01008 -0.01008 2.05994 R10 2.07174 -0.00522 0.00000 -0.01495 -0.01495 2.05679 R11 2.30254 -0.01547 0.00000 -0.01597 -0.01597 2.28657 R12 2.54927 -0.00030 0.00000 -0.00053 -0.00053 2.54874 R13 1.85460 -0.00982 0.00000 -0.01892 -0.01892 1.83569 R14 1.85259 -0.00891 0.00000 -0.01710 -0.01710 1.83549 A1 2.17841 -0.00879 0.00000 -0.03442 -0.03445 2.14396 A2 1.99033 -0.00510 0.00000 -0.02006 -0.02011 1.97023 A3 2.11223 0.01385 0.00000 0.05345 0.05339 2.16561 A4 1.95699 -0.00668 0.00000 -0.04827 -0.04836 1.90864 A5 1.99129 0.00459 0.00000 0.00275 0.00211 1.99340 A6 1.85186 -0.00129 0.00000 -0.01111 -0.01056 1.84129 A7 1.91026 0.00007 0.00000 -0.00673 -0.00751 1.90275 A8 1.84805 0.00594 0.00000 0.07669 0.07684 1.92489 A9 1.89810 -0.00242 0.00000 -0.00593 -0.00623 1.89187 A10 1.85791 0.00193 0.00000 0.01148 0.01148 1.86939 A11 1.96433 0.00038 0.00000 0.00687 0.00681 1.97115 A12 1.93140 -0.00015 0.00000 -0.00374 -0.00379 1.92761 A13 1.90495 -0.00027 0.00000 -0.00049 -0.00065 1.90430 A14 1.87653 0.00030 0.00000 0.00458 0.00461 1.88114 A15 1.88284 0.00115 0.00000 0.01590 0.01586 1.89870 A16 1.90228 -0.00145 0.00000 -0.02374 -0.02378 1.87850 A17 2.23282 -0.01094 0.00000 -0.04174 -0.04228 2.19054 A18 1.95119 -0.00004 0.00000 0.00060 0.00004 1.95122 A19 2.09831 0.01102 0.00000 0.04354 0.04297 2.14128 A20 1.81361 0.01102 0.00000 0.06564 0.06564 1.87925 A21 1.81842 0.01041 0.00000 0.06201 0.06201 1.88043 D1 0.24986 0.00126 0.00000 0.01694 0.01667 0.26653 D2 2.43398 -0.00048 0.00000 -0.03021 -0.03011 2.40387 D3 -1.75983 -0.00167 0.00000 -0.04352 -0.04372 -1.80355 D4 -2.96279 0.00123 0.00000 0.00269 0.00267 -2.96012 D5 -0.77867 -0.00051 0.00000 -0.04446 -0.04410 -0.82277 D6 1.31071 -0.00170 0.00000 -0.05776 -0.05772 1.25299 D7 3.11411 0.00206 0.00000 0.05710 0.05747 -3.11160 D8 -0.09555 0.00104 0.00000 0.03963 0.03926 -0.05629 D9 -0.38163 0.00138 0.00000 0.01091 0.01182 -0.36981 D10 -2.60966 0.00033 0.00000 0.04924 0.04920 -2.56046 D11 1.63038 -0.00008 0.00000 0.01799 0.01712 1.64750 D12 -0.96173 0.00175 0.00000 0.00553 0.00561 -0.95612 D13 1.13830 0.00229 0.00000 0.01343 0.01348 1.15178 D14 -3.05154 0.00023 0.00000 -0.01850 -0.01840 -3.06994 D15 1.24695 -0.00360 0.00000 -0.06252 -0.06252 1.18443 D16 -2.93621 -0.00306 0.00000 -0.05461 -0.05464 -2.99085 D17 -0.84286 -0.00511 0.00000 -0.08654 -0.08652 -0.92938 D18 -3.02487 0.00217 0.00000 0.02191 0.02185 -3.00303 D19 -0.92484 0.00272 0.00000 0.02982 0.02972 -0.89512 D20 1.16850 0.00066 0.00000 -0.00211 -0.00216 1.16635 D21 0.32868 -0.00090 0.00000 -0.04174 -0.04135 0.28733 D22 -2.85819 0.00044 0.00000 0.02210 0.02164 -2.83655 D23 -1.80268 -0.00116 0.00000 -0.04455 -0.04415 -1.84684 D24 1.29363 0.00017 0.00000 0.01929 0.01884 1.31248 D25 2.43125 -0.00022 0.00000 -0.02742 -0.02694 2.40431 D26 -0.75562 0.00112 0.00000 0.03642 0.03606 -0.71956 D27 -3.14121 0.00063 0.00000 0.00165 0.00035 -3.14086 D28 -0.04094 0.00124 0.00000 0.05752 0.05881 0.01787 Item Value Threshold Converged? Maximum Force 0.021960 0.000450 NO RMS Force 0.005933 0.000300 NO Maximum Displacement 0.141528 0.001800 NO RMS Displacement 0.052745 0.001200 NO Predicted change in Energy=-4.250529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011118 0.016665 -0.001278 2 6 0 1.521959 -0.011447 -0.003474 3 8 0 2.017242 1.317842 0.040024 4 6 0 2.131981 -0.804675 1.139393 5 6 0 1.654263 -0.348017 2.490465 6 8 0 -0.627086 1.018049 -0.235652 7 8 0 -0.532910 -1.195603 0.182288 8 8 0 0.680742 0.340585 2.695869 9 8 0 2.461507 -0.781830 3.480033 10 1 0 1.804691 -0.491808 -0.947716 11 1 0 1.308251 1.896208 -0.274707 12 1 0 1.889261 -1.862783 1.040628 13 1 0 3.215555 -0.709989 1.100305 14 1 0 -1.498261 -1.094612 0.143213 15 1 0 2.100387 -0.456085 4.320808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511104 0.000000 3 O 2.391506 1.419228 0.000000 4 C 2.544364 1.519040 2.393086 0.000000 5 C 3.006942 2.520022 2.985213 1.504044 0.000000 6 O 1.210375 2.394193 2.675508 3.581274 3.808202 7 O 1.341364 2.378912 3.583423 2.858412 3.290868 8 O 2.797842 2.849214 3.129660 2.416678 1.210003 9 O 4.331458 3.689317 4.054585 2.363833 1.348734 10 H 2.090740 1.096485 2.072594 2.135656 3.444473 11 H 2.300000 1.938656 0.967590 3.158003 3.578050 12 H 2.853999 2.156967 3.336760 1.090073 2.109921 13 H 3.465534 2.138821 2.583070 1.088405 2.121603 14 H 1.879904 3.211929 4.264897 3.775592 4.000675 15 H 4.823792 4.385396 4.634528 3.200612 1.887025 6 7 8 9 10 6 O 0.000000 7 O 2.254729 0.000000 8 O 3.280730 3.186049 0.000000 9 O 5.156093 4.473574 2.246298 0.000000 10 H 2.949618 2.690096 3.902800 4.485586 0.000000 11 H 2.125610 3.627398 3.411458 4.753941 2.530221 12 H 4.032380 2.654956 3.009181 2.728850 2.416658 13 H 4.420043 3.889674 3.174083 2.497370 2.496503 14 H 2.316425 0.971405 3.650191 5.187674 3.530296 15 H 5.511217 4.960695 2.300110 0.971298 5.276937 11 12 13 14 15 11 H 0.000000 12 H 4.024636 0.000000 13 H 3.510089 1.758280 0.000000 14 H 4.122641 3.587582 4.825351 0.000000 15 H 5.222980 3.575326 3.417559 5.550701 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.464452 -0.330231 0.058750 2 6 0 0.638301 0.806688 0.614019 3 8 0 0.602137 1.866377 -0.329357 4 6 0 -0.784616 0.421638 0.980797 5 6 0 -1.532319 -0.213676 -0.159143 6 8 0 2.205108 -0.201160 -0.889816 7 8 0 1.365933 -1.451493 0.788354 8 8 0 -1.030487 -0.670974 -1.160716 9 8 0 -2.865078 -0.201491 0.047471 10 1 0 1.156090 1.126988 1.525929 11 1 0 1.361203 1.749545 -0.917914 12 1 0 -0.786072 -0.282165 1.813214 13 1 0 -1.323364 1.311620 1.300655 14 1 0 1.943549 -2.118949 0.382779 15 1 0 -3.287228 -0.623621 -0.718698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6330890 1.2052938 1.0775735 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.2066864094 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 481.1845379094 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.464452 -0.330231 0.058750 2 C 2 1.9255 1.100 0.638301 0.806688 0.614019 3 O 3 1.7500 1.100 0.602137 1.866377 -0.329357 4 C 4 1.9255 1.100 -0.784616 0.421638 0.980797 5 C 5 1.9255 1.100 -1.532319 -0.213676 -0.159143 6 O 6 1.7500 1.100 2.205108 -0.201160 -0.889816 7 O 7 1.7500 1.100 1.365933 -1.451493 0.788354 8 O 8 1.7500 1.100 -1.030487 -0.670974 -1.160716 9 O 9 1.7500 1.100 -2.865078 -0.201491 0.047471 10 H 10 1.4430 1.100 1.156090 1.126988 1.525929 11 H 11 1.4430 1.100 1.361203 1.749545 -0.917914 12 H 12 1.4430 1.100 -0.786072 -0.282165 1.813214 13 H 13 1.4430 1.100 -1.323364 1.311620 1.300655 14 H 14 1.4430 1.100 1.943549 -2.118949 0.382779 15 H 15 1.4430 1.100 -3.287228 -0.623621 -0.718698 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8867 LenP2D= 20268. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.16D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.026610 -0.001918 -0.002866 Ang= -3.08 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1305 262. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1292 1258. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -532.458372587 A.U. after 18 cycles NFock= 18 Conv=0.33D-12 -V/T= 2.0045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8867 LenP2D= 20268. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.007163555 -0.000347662 -0.003112039 2 6 0.003497944 0.006770078 0.002269587 3 8 0.000141612 -0.003383488 -0.002521281 4 6 -0.000663155 -0.000937333 0.000045834 5 6 0.001019816 0.006339745 0.004960323 6 8 0.001768404 -0.004043222 0.001835377 7 8 -0.001682883 0.005854063 0.000202441 8 8 0.002527853 -0.004772379 -0.000971142 9 8 -0.004163667 0.001340840 -0.001565807 10 1 0.000695122 -0.000741178 0.000278585 11 1 0.000080224 -0.000841615 0.001036099 12 1 0.001093964 -0.000684507 -0.000493298 13 1 0.000229790 -0.001363323 -0.000419866 14 1 0.001652005 -0.001903543 -0.000356169 15 1 0.000966527 -0.001286475 -0.001188644 ------------------------------------------------------------------- Cartesian Forces: Max 0.007163555 RMS 0.002742192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005411879 RMS 0.001632458 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.05D-03 DEPred=-4.25D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0359D-01 Trust test= 9.53D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00483 0.00735 0.00938 0.01197 Eigenvalues --- 0.01300 0.02358 0.02396 0.04178 0.04804 Eigenvalues --- 0.05355 0.05928 0.08044 0.09492 0.12875 Eigenvalues --- 0.14713 0.16000 0.16084 0.18200 0.19950 Eigenvalues --- 0.21984 0.24509 0.24991 0.25000 0.25216 Eigenvalues --- 0.30158 0.31625 0.32311 0.34079 0.34121 Eigenvalues --- 0.34333 0.40457 0.49985 0.51220 0.51566 Eigenvalues --- 0.55555 0.55855 0.90776 0.95558 RFO step: Lambda=-1.50489504D-03 EMin= 3.98466657D-03 Quartic linear search produced a step of 0.00500. Iteration 1 RMS(Cart)= 0.04106902 RMS(Int)= 0.00192239 Iteration 2 RMS(Cart)= 0.00205403 RMS(Int)= 0.00089082 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00089082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85557 0.00541 -0.00016 0.01183 0.01167 2.86724 R2 2.28728 -0.00463 -0.00012 -0.00969 -0.00980 2.27747 R3 2.53481 -0.00358 -0.00004 -0.00815 -0.00819 2.52662 R4 2.68195 -0.00393 -0.00010 -0.01352 -0.01362 2.66833 R5 2.87057 0.00139 -0.00003 0.00357 0.00354 2.87411 R6 2.07206 0.00026 0.00000 0.00083 0.00083 2.07289 R7 1.82848 -0.00090 -0.00011 -0.00607 -0.00618 1.82230 R8 2.84223 0.00150 0.00002 0.00531 0.00532 2.84755 R9 2.05994 0.00046 -0.00005 -0.00070 -0.00075 2.05919 R10 2.05679 0.00013 -0.00007 -0.00269 -0.00276 2.05402 R11 2.28657 -0.00491 -0.00008 -0.00842 -0.00850 2.27807 R12 2.54874 -0.00395 -0.00000 -0.00730 -0.00731 2.54143 R13 1.83569 -0.00183 -0.00009 -0.00746 -0.00756 1.82813 R14 1.83549 -0.00182 -0.00009 -0.00706 -0.00714 1.82834 A1 2.14396 0.00082 -0.00017 -0.00277 -0.00317 2.14079 A2 1.97023 0.00013 -0.00010 -0.00254 -0.00286 1.96737 A3 2.16561 -0.00092 0.00027 0.00833 0.00838 2.17399 A4 1.90864 0.00060 -0.00024 0.00316 0.00282 1.91146 A5 1.99340 0.00087 0.00001 0.01035 0.01031 2.00371 A6 1.84129 -0.00026 -0.00005 -0.00791 -0.00793 1.83336 A7 1.90275 0.00006 -0.00004 0.00540 0.00528 1.90804 A8 1.92489 -0.00033 0.00038 0.00619 0.00660 1.93149 A9 1.89187 -0.00101 -0.00003 -0.01765 -0.01766 1.87421 A10 1.86939 -0.00089 0.00006 -0.00322 -0.00317 1.86623 A11 1.97115 0.00060 0.00003 0.00716 0.00715 1.97830 A12 1.92761 -0.00005 -0.00002 -0.00149 -0.00154 1.92608 A13 1.90430 -0.00016 -0.00000 -0.00017 -0.00026 1.90404 A14 1.88114 -0.00003 0.00002 0.00264 0.00267 1.88381 A15 1.89870 0.00030 0.00008 0.00933 0.00938 1.90808 A16 1.87850 -0.00071 -0.00012 -0.01862 -0.01875 1.85975 A17 2.19054 -0.00010 -0.00021 -0.00831 -0.01243 2.17811 A18 1.95122 -0.00054 0.00000 -0.00139 -0.00537 1.94586 A19 2.14128 0.00068 0.00021 0.01229 0.00842 2.14970 A20 1.87925 0.00300 0.00033 0.03206 0.03239 1.91164 A21 1.88043 0.00129 0.00031 0.02068 0.02099 1.90142 D1 0.26653 -0.00074 0.00008 -0.04030 -0.04020 0.22633 D2 2.40387 0.00041 -0.00015 -0.02361 -0.02371 2.38017 D3 -1.80355 -0.00051 -0.00022 -0.04481 -0.04499 -1.84855 D4 -2.96012 -0.00032 0.00001 -0.00196 -0.00199 -2.96211 D5 -0.82277 0.00082 -0.00022 0.01473 0.01450 -0.80827 D6 1.25299 -0.00010 -0.00029 -0.00647 -0.00679 1.24620 D7 -3.11160 0.00035 0.00029 0.01401 0.01419 -3.09741 D8 -0.05629 0.00087 0.00020 0.05227 0.05257 -0.00371 D9 -0.36981 0.00106 0.00006 0.04707 0.04713 -0.32268 D10 -2.56046 -0.00048 0.00025 0.02827 0.02852 -2.53194 D11 1.64750 0.00092 0.00009 0.04285 0.04293 1.69043 D12 -0.95612 -0.00039 0.00003 0.01215 0.01216 -0.94397 D13 1.15178 -0.00006 0.00007 0.01939 0.01942 1.17121 D14 -3.06994 -0.00105 -0.00009 -0.00431 -0.00442 -3.07436 D15 1.18443 0.00104 -0.00031 0.02755 0.02726 1.21169 D16 -2.99085 0.00137 -0.00027 0.03479 0.03453 -2.95632 D17 -0.92938 0.00039 -0.00043 0.01109 0.01069 -0.91870 D18 -3.00303 0.00008 0.00011 0.02774 0.02785 -2.97517 D19 -0.89512 0.00041 0.00015 0.03498 0.03512 -0.86000 D20 1.16635 -0.00057 -0.00001 0.01128 0.01128 1.17762 D21 0.28733 0.00125 -0.00021 0.09861 0.09798 0.38531 D22 -2.83655 -0.00095 0.00011 -0.06451 -0.06401 -2.90056 D23 -1.84684 0.00094 -0.00022 0.09401 0.09336 -1.75347 D24 1.31248 -0.00125 0.00009 -0.06911 -0.06863 1.24385 D25 2.40431 0.00164 -0.00013 0.10964 0.10913 2.51345 D26 -0.71956 -0.00056 0.00018 -0.05348 -0.05286 -0.77242 D27 -3.14086 0.00144 0.00000 0.09952 0.10023 -3.04063 D28 0.01787 -0.00068 0.00029 -0.05801 -0.05843 -0.04055 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.160754 0.001800 NO RMS Displacement 0.041002 0.001200 NO Predicted change in Energy=-8.044217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007603 0.031313 -0.007820 2 6 0 1.524453 -0.004649 -0.011127 3 8 0 2.027620 1.314652 -0.019524 4 6 0 2.146981 -0.773338 1.144191 5 6 0 1.674777 -0.305071 2.496365 6 8 0 -0.619670 1.033959 -0.239564 7 8 0 -0.536927 -1.168334 0.220184 8 8 0 0.646678 0.291454 2.697391 9 8 0 2.450894 -0.786987 3.483314 10 1 0 1.794825 -0.527992 -0.936468 11 1 0 1.309501 1.887157 -0.313558 12 1 0 1.919782 -1.835640 1.058810 13 1 0 3.228761 -0.682619 1.089711 14 1 0 -1.500771 -1.100252 0.172856 15 1 0 2.064192 -0.541153 4.335439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517280 0.000000 3 O 2.393233 1.412021 0.000000 4 C 2.559596 1.520915 2.393362 0.000000 5 C 3.027138 2.529894 3.012922 1.506860 0.000000 6 O 1.205187 2.393356 2.671208 3.582661 3.813501 7 O 1.337031 2.378435 3.577650 2.865863 3.289051 8 O 2.791819 2.862557 3.214897 2.407721 1.205505 9 O 4.339044 3.698846 4.106814 2.358824 1.344868 10 H 2.090304 1.096925 2.071308 2.124465 3.442157 11 H 2.287481 1.927849 0.964320 3.147164 3.582591 12 H 2.877436 2.157215 3.331482 1.089676 2.114056 13 H 3.477087 2.139194 2.581131 1.086943 2.129809 14 H 1.894275 3.222759 4.279990 3.788992 4.014364 15 H 4.839542 4.412685 4.734032 3.200755 1.894617 6 7 8 9 10 6 O 0.000000 7 O 2.251290 0.000000 8 O 3.283390 3.109414 0.000000 9 O 5.157909 4.440779 2.244082 0.000000 10 H 2.958910 2.680475 3.898033 4.475710 0.000000 11 H 2.110716 3.609737 3.471515 4.782265 2.540964 12 H 4.045885 2.680300 2.971577 2.694434 2.388868 13 H 4.418601 3.895176 3.193839 2.518990 2.487063 14 H 2.345482 0.967405 3.594671 5.164584 3.524065 15 H 5.533059 4.908615 2.320729 0.967517 5.278801 11 12 13 14 15 11 H 0.000000 12 H 4.014356 0.000000 13 H 3.500925 1.744660 0.000000 14 H 4.130235 3.609141 4.835651 0.000000 15 H 5.299002 3.526025 3.451230 5.508961 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.465686 -0.345903 0.076654 2 6 0 0.650396 0.829820 0.581745 3 8 0 0.672395 1.865919 -0.377328 4 6 0 -0.792064 0.501341 0.934720 5 6 0 -1.544500 -0.165605 -0.187621 6 8 0 2.205979 -0.264776 -0.870900 7 8 0 1.311997 -1.441492 0.827464 8 8 0 -1.031295 -0.762792 -1.100436 9 8 0 -2.869644 -0.169812 0.041823 10 1 0 1.149844 1.146729 1.505522 11 1 0 1.419574 1.691872 -0.961574 12 1 0 -0.829503 -0.157521 1.801838 13 1 0 -1.305855 1.416196 1.218451 14 1 0 1.880195 -2.147631 0.489249 15 1 0 -3.306814 -0.683945 -0.651458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6241592 1.2118295 1.0686161 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.2550945769 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 481.2329817696 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.465686 -0.345903 0.076654 2 C 2 1.9255 1.100 0.650396 0.829820 0.581745 3 O 3 1.7500 1.100 0.672395 1.865919 -0.377328 4 C 4 1.9255 1.100 -0.792064 0.501341 0.934720 5 C 5 1.9255 1.100 -1.544500 -0.165605 -0.187621 6 O 6 1.7500 1.100 2.205979 -0.264776 -0.870900 7 O 7 1.7500 1.100 1.311997 -1.441492 0.827464 8 O 8 1.7500 1.100 -1.031295 -0.762792 -1.100436 9 O 9 1.7500 1.100 -2.869644 -0.169812 0.041823 10 H 10 1.4430 1.100 1.149844 1.146729 1.505522 11 H 11 1.4430 1.100 1.419574 1.691872 -0.961574 12 H 12 1.4430 1.100 -0.829503 -0.157521 1.801838 13 H 13 1.4430 1.100 -1.305855 1.416196 1.218451 14 H 14 1.4430 1.100 1.880195 -2.147631 0.489249 15 H 15 1.4430 1.100 -3.306814 -0.683945 -0.651458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8867 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.30D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999726 0.021800 0.002995 0.007999 Ang= 2.68 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5171907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1289. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1254 792. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1289. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1290 578. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.457976924 A.U. after 17 cycles NFock= 17 Conv=0.95D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8867 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000788632 -0.003673596 0.004836005 2 6 0.001970718 0.000586502 0.000358238 3 8 0.002353245 -0.002091823 -0.000802212 4 6 0.002308596 0.004443792 -0.000693388 5 6 -0.007099129 -0.015693084 0.000703493 6 8 -0.002497989 0.002177210 -0.001823167 7 8 0.001956145 0.000089390 -0.001765416 8 8 0.001283093 0.006949426 0.001311816 9 8 0.003278455 0.003747910 -0.002247586 10 1 0.000971377 0.000308533 -0.000619040 11 1 -0.002049495 0.001850325 -0.000172551 12 1 -0.000860618 -0.000528778 0.001301445 13 1 0.001448953 -0.000039408 -0.001016734 14 1 -0.001224419 0.000984209 -0.000288137 15 1 -0.001050303 0.000889393 0.000917234 ------------------------------------------------------------------- Cartesian Forces: Max 0.015693084 RMS 0.003327045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003457791 RMS 0.001540659 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.96D-04 DEPred=-8.04D-04 R=-4.92D-01 Trust test=-4.92D-01 RLast= 2.76D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00487 0.00726 0.00936 0.01222 Eigenvalues --- 0.02294 0.02379 0.04003 0.04069 0.04979 Eigenvalues --- 0.05349 0.05898 0.08038 0.09572 0.12910 Eigenvalues --- 0.14782 0.16007 0.16078 0.18375 0.20126 Eigenvalues --- 0.21937 0.24477 0.24994 0.24998 0.25235 Eigenvalues --- 0.29792 0.30207 0.31999 0.34079 0.34152 Eigenvalues --- 0.34253 0.39606 0.50018 0.51231 0.51642 Eigenvalues --- 0.54417 0.55635 0.91073 0.95455 RFO step: Lambda=-6.05404791D-04 EMin= 3.89788174D-03 Quartic linear search produced a step of -0.60318. Iteration 1 RMS(Cart)= 0.04883520 RMS(Int)= 0.00111427 Iteration 2 RMS(Cart)= 0.00156964 RMS(Int)= 0.00007091 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00007090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86724 0.00253 -0.00704 0.01998 0.01294 2.88018 R2 2.27747 0.00346 0.00591 -0.00509 0.00082 2.27830 R3 2.52662 -0.00160 0.00494 -0.00823 -0.00329 2.52334 R4 2.66833 -0.00011 0.00821 -0.01113 -0.00291 2.66542 R5 2.87411 0.00004 -0.00214 0.00442 0.00228 2.87640 R6 2.07289 0.00061 -0.00050 0.00152 0.00102 2.07391 R7 1.82230 0.00268 0.00373 -0.00110 0.00263 1.82493 R8 2.84755 0.00048 -0.00321 0.00555 0.00234 2.84989 R9 2.05919 0.00059 0.00045 0.00141 0.00187 2.06106 R10 2.05402 0.00149 0.00167 0.00114 0.00280 2.05683 R11 2.27807 0.00257 0.00513 -0.00522 -0.00009 2.27798 R12 2.54143 -0.00136 0.00441 -0.00833 -0.00393 2.53751 R13 1.82813 0.00130 0.00456 -0.00388 0.00068 1.82881 R14 1.82834 0.00146 0.00431 -0.00361 0.00070 1.82904 A1 2.14079 0.00077 0.00191 0.00198 0.00366 2.14445 A2 1.96737 0.00029 0.00173 -0.00067 0.00082 1.96819 A3 2.17399 -0.00113 -0.00505 -0.00243 -0.00771 2.16628 A4 1.91146 0.00082 -0.00170 0.01265 0.01096 1.92241 A5 2.00371 -0.00087 -0.00622 0.00952 0.00326 2.00697 A6 1.83336 0.00011 0.00478 -0.00677 -0.00197 1.83139 A7 1.90804 0.00024 -0.00319 0.00769 0.00446 1.91250 A8 1.93149 -0.00075 -0.00398 -0.00839 -0.01237 1.91912 A9 1.87421 0.00039 0.01065 -0.01671 -0.00608 1.86813 A10 1.86623 0.00041 0.00191 -0.00390 -0.00199 1.86424 A11 1.97830 0.00042 -0.00431 0.00689 0.00260 1.98090 A12 1.92608 0.00072 0.00093 0.00081 0.00175 1.92783 A13 1.90404 -0.00080 0.00016 -0.00161 -0.00141 1.90263 A14 1.88381 -0.00114 -0.00161 -0.00230 -0.00392 1.87989 A15 1.90808 0.00058 -0.00566 0.00970 0.00407 1.91214 A16 1.85975 0.00021 0.01131 -0.01476 -0.00344 1.85631 A17 2.17811 0.00219 0.00749 0.00086 0.00834 2.18645 A18 1.94586 -0.00002 0.00324 -0.00149 0.00174 1.94759 A19 2.14970 -0.00133 -0.00508 0.00437 -0.00071 2.14899 A20 1.91164 -0.00167 -0.01954 0.01919 -0.00035 1.91129 A21 1.90142 -0.00141 -0.01266 0.00875 -0.00391 1.89751 D1 0.22633 0.00030 0.02424 -0.04115 -0.01689 0.20944 D2 2.38017 0.00063 0.01430 -0.01407 0.00026 2.38042 D3 -1.84855 0.00071 0.02714 -0.03391 -0.00675 -1.85530 D4 -2.96211 -0.00140 0.00120 -0.06669 -0.06552 -3.02763 D5 -0.80827 -0.00107 -0.00874 -0.03962 -0.04837 -0.85665 D6 1.24620 -0.00099 0.00410 -0.05946 -0.05538 1.19082 D7 -3.09741 0.00088 -0.00856 0.04127 0.03263 -3.06478 D8 -0.00371 -0.00079 -0.03171 0.01529 -0.01634 -0.02006 D9 -0.32268 0.00020 -0.02843 0.05955 0.03117 -0.29151 D10 -2.53194 0.00056 -0.01720 0.03319 0.01597 -2.51597 D11 1.69043 0.00038 -0.02590 0.05396 0.02803 1.71846 D12 -0.94397 -0.00016 -0.00733 -0.00788 -0.01520 -0.95917 D13 1.17121 -0.00082 -0.01171 -0.00548 -0.01717 1.15403 D14 -3.07436 -0.00062 0.00267 -0.02384 -0.02117 -3.09553 D15 1.21169 0.00048 -0.01644 0.02179 0.00533 1.21702 D16 -2.95632 -0.00018 -0.02083 0.02419 0.00336 -2.95296 D17 -0.91870 0.00002 -0.00645 0.00582 -0.00064 -0.91933 D18 -2.97517 -0.00006 -0.01680 0.00625 -0.01055 -2.98572 D19 -0.86000 -0.00071 -0.02118 0.00865 -0.01252 -0.87252 D20 1.17762 -0.00051 -0.00680 -0.00971 -0.01652 1.16111 D21 0.38531 -0.00288 -0.05910 0.00424 -0.05478 0.33052 D22 -2.90056 0.00331 0.03861 0.03279 0.07133 -2.82923 D23 -1.75347 -0.00325 -0.05631 0.00032 -0.05591 -1.80938 D24 1.24385 0.00293 0.04140 0.02887 0.07020 1.31405 D25 2.51345 -0.00319 -0.06583 0.01393 -0.05184 2.46161 D26 -0.77242 0.00299 0.03188 0.04248 0.07427 -0.69814 D27 -3.04063 -0.00337 -0.06045 0.00081 -0.05987 -3.10050 D28 -0.04055 0.00304 0.03524 0.02849 0.06395 0.02340 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.212097 0.001800 NO RMS Displacement 0.048635 0.001200 NO Predicted change in Energy=-6.133177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009559 0.029570 -0.002872 2 6 0 1.514135 -0.005529 0.006650 3 8 0 2.030342 1.307078 0.000214 4 6 0 2.132111 -0.791010 1.154685 5 6 0 1.668256 -0.333324 2.514729 6 8 0 -0.639535 1.033316 -0.224569 7 8 0 -0.555268 -1.180401 0.142650 8 8 0 0.675774 0.316255 2.729561 9 8 0 2.491667 -0.758477 3.486493 10 1 0 1.790897 -0.521441 -0.921611 11 1 0 1.310204 1.889098 -0.274106 12 1 0 1.894306 -1.851437 1.062545 13 1 0 3.216099 -0.713558 1.094305 14 1 0 -1.517196 -1.113091 0.060619 15 1 0 2.136468 -0.474548 4.340909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524128 0.000000 3 O 2.406914 1.410479 0.000000 4 C 2.569054 1.522123 2.396901 0.000000 5 C 3.047142 2.534100 3.024039 1.508098 0.000000 6 O 1.205623 2.402282 2.693273 3.593401 3.833714 7 O 1.335292 2.383536 3.590713 2.897904 3.359815 8 O 2.831618 2.867165 3.204048 2.413957 1.205457 9 O 4.364953 3.692127 4.078416 2.359590 1.342790 10 H 2.095074 1.097466 2.061693 2.121343 3.443669 11 H 2.296343 1.926143 0.965712 3.146420 3.583987 12 H 2.880625 2.160282 3.335157 1.090664 2.112962 13 H 3.487249 2.140322 2.585735 1.088427 2.134948 14 H 1.892795 3.227781 4.294869 3.823370 4.096071 15 H 4.871140 4.403757 4.693302 3.201904 1.890529 6 7 8 9 10 6 O 0.000000 7 O 2.245550 0.000000 8 O 3.312265 3.232267 0.000000 9 O 5.175609 4.543469 2.241754 0.000000 10 H 2.968188 2.659204 3.908489 4.469747 0.000000 11 H 2.129859 3.616006 3.449400 4.748433 2.541855 12 H 4.049545 2.701278 2.993769 2.725239 2.390911 13 H 4.433612 3.917499 3.191838 2.499877 2.476292 14 H 2.336383 0.967763 3.738368 5.285200 3.501186 15 H 5.551886 5.036770 2.314182 0.967889 5.274062 11 12 13 14 15 11 H 0.000000 12 H 4.014900 0.000000 13 H 3.504113 1.744396 0.000000 14 H 4.137556 3.631440 4.861298 0.000000 15 H 5.250515 3.564006 3.429747 5.663734 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.481339 -0.328474 0.049008 2 6 0 0.630806 0.817172 0.584785 3 8 0 0.609189 1.880613 -0.341540 4 6 0 -0.794918 0.438668 0.960157 5 6 0 -1.556679 -0.222078 -0.161223 6 8 0 2.203219 -0.214570 -0.909867 7 8 0 1.426118 -1.417442 0.819788 8 8 0 -1.059960 -0.737928 -1.130911 9 8 0 -2.881440 -0.190876 0.055852 10 1 0 1.132827 1.134449 1.507682 11 1 0 1.340950 1.732437 -0.954049 12 1 0 -0.796651 -0.244703 1.810186 13 1 0 -1.325408 1.332168 1.284057 14 1 0 2.033688 -2.087772 0.476156 15 1 0 -3.325704 -0.656668 -0.666972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6244910 1.1860746 1.0585690 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.6309292571 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 479.6089516960 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.481339 -0.328474 0.049008 2 C 2 1.9255 1.100 0.630806 0.817172 0.584785 3 O 3 1.7500 1.100 0.609189 1.880613 -0.341540 4 C 4 1.9255 1.100 -0.794918 0.438668 0.960157 5 C 5 1.9255 1.100 -1.556679 -0.222078 -0.161223 6 O 6 1.7500 1.100 2.203219 -0.214570 -0.909867 7 O 7 1.7500 1.100 1.426118 -1.417442 0.819788 8 O 8 1.7500 1.100 -1.059960 -0.737928 -1.130911 9 O 9 1.7500 1.100 -2.881440 -0.190876 0.055852 10 H 10 1.4430 1.100 1.132827 1.134449 1.507682 11 H 11 1.4430 1.100 1.340950 1.732437 -0.954049 12 H 12 1.4430 1.100 -0.796651 -0.244703 1.810186 13 H 13 1.4430 1.100 -1.325408 1.332168 1.284057 14 H 14 1.4430 1.100 2.033688 -2.087772 0.476156 15 H 15 1.4430 1.100 -3.325704 -0.656668 -0.666972 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8863 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.31D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Lowest energy guess from the checkpoint file: "M8.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999929 0.011315 -0.002720 -0.002701 Ang= 1.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.010508 -0.005813 -0.010585 Ang= -1.83 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1319 586. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 1266 828. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -532.458795336 A.U. after 17 cycles NFock= 17 Conv=0.64D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8863 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.001497747 -0.002409841 -0.001844043 2 6 0.000559734 -0.001502411 0.000381188 3 8 -0.000587376 -0.000424992 0.000055910 4 6 -0.001223460 -0.000105474 0.000488243 5 6 0.002947817 -0.000479723 -0.001338194 6 8 -0.000666445 0.003219130 0.000456628 7 8 0.002606732 -0.001423425 0.001400641 8 8 -0.002595810 0.000993960 0.000195160 9 8 0.000770197 -0.000861013 -0.000841299 10 1 -0.000334899 -0.000162329 -0.000185945 11 1 -0.000894962 0.001423447 0.000249931 12 1 -0.000623455 -0.000267296 -0.000087869 13 1 0.000187560 0.000366599 0.000191226 14 1 -0.000923260 0.001084939 -0.000047541 15 1 -0.000720119 0.000548428 0.000925963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219130 RMS 0.001212920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002942210 RMS 0.000922040 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.23D-04 DEPred=-6.13D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 4.2426D-01 6.7353D-01 Trust test= 6.89D-01 RLast= 2.25D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00486 0.00689 0.00940 0.01177 Eigenvalues --- 0.02354 0.02395 0.04036 0.04792 0.05135 Eigenvalues --- 0.05346 0.06017 0.08136 0.09602 0.12977 Eigenvalues --- 0.15390 0.16011 0.16321 0.18570 0.20662 Eigenvalues --- 0.22277 0.24063 0.25008 0.25035 0.25237 Eigenvalues --- 0.30141 0.31687 0.33186 0.34066 0.34164 Eigenvalues --- 0.34243 0.39439 0.50683 0.51295 0.51957 Eigenvalues --- 0.53732 0.55605 0.94271 0.96167 RFO step: Lambda=-2.20086649D-04 EMin= 3.97006176D-03 Quartic linear search produced a step of -0.22747. Iteration 1 RMS(Cart)= 0.02352799 RMS(Int)= 0.00032958 Iteration 2 RMS(Cart)= 0.00040571 RMS(Int)= 0.00016045 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88018 -0.00251 -0.00560 0.00300 -0.00260 2.87758 R2 2.27830 0.00294 0.00204 -0.00079 0.00125 2.27955 R3 2.52334 -0.00023 0.00261 -0.00420 -0.00159 2.52175 R4 2.66542 0.00039 0.00376 -0.00485 -0.00109 2.66433 R5 2.87640 -0.00097 -0.00133 -0.00016 -0.00149 2.87491 R6 2.07391 0.00015 -0.00042 0.00100 0.00058 2.07449 R7 1.82493 0.00146 0.00081 0.00088 0.00169 1.82662 R8 2.84989 -0.00101 -0.00174 0.00061 -0.00113 2.84876 R9 2.06106 0.00040 -0.00025 0.00116 0.00090 2.06196 R10 2.05683 0.00020 -0.00001 0.00061 0.00060 2.05743 R11 2.27798 0.00271 0.00195 -0.00089 0.00107 2.27905 R12 2.53751 0.00019 0.00255 -0.00357 -0.00102 2.53649 R13 1.82881 0.00099 0.00157 -0.00092 0.00065 1.82946 R14 1.82904 0.00125 0.00147 -0.00044 0.00102 1.83007 A1 2.14445 -0.00068 -0.00011 0.00029 -0.00054 2.14391 A2 1.96819 -0.00092 0.00046 -0.00104 -0.00130 1.96689 A3 2.16628 0.00171 -0.00015 0.00664 0.00577 2.17205 A4 1.92241 -0.00082 -0.00313 -0.00221 -0.00528 1.91713 A5 2.00697 -0.00124 -0.00309 -0.00242 -0.00546 2.00151 A6 1.83139 0.00043 0.00225 -0.00125 0.00099 1.83238 A7 1.91250 0.00105 -0.00222 0.00426 0.00208 1.91458 A8 1.91912 0.00020 0.00131 0.00373 0.00502 1.92414 A9 1.86813 0.00042 0.00540 -0.00204 0.00333 1.87146 A10 1.86424 0.00109 0.00117 0.00290 0.00407 1.86831 A11 1.98090 -0.00127 -0.00222 -0.00132 -0.00352 1.97737 A12 1.92783 0.00017 -0.00005 0.00011 0.00007 1.92789 A13 1.90263 0.00040 0.00038 0.00047 0.00088 1.90351 A14 1.87989 0.00038 0.00028 -0.00104 -0.00077 1.87912 A15 1.91214 0.00029 -0.00306 0.00514 0.00209 1.91423 A16 1.85631 0.00011 0.00505 -0.00347 0.00157 1.85788 A17 2.18645 -0.00067 0.00093 -0.00264 -0.00169 2.18476 A18 1.94759 0.00054 0.00083 0.00013 0.00097 1.94856 A19 2.14899 0.00013 -0.00175 0.00261 0.00087 2.14986 A20 1.91129 -0.00182 -0.00729 0.00278 -0.00451 1.90678 A21 1.89751 -0.00067 -0.00388 0.00260 -0.00128 1.89622 D1 0.20944 -0.00044 0.01299 -0.03711 -0.02408 0.18535 D2 2.38042 -0.00065 0.00533 -0.03505 -0.02969 2.35074 D3 -1.85530 -0.00051 0.01177 -0.03970 -0.02790 -1.88319 D4 -3.02763 0.00085 0.01536 0.02901 0.04434 -2.98329 D5 -0.85665 0.00064 0.00771 0.03107 0.03874 -0.81791 D6 1.19082 0.00078 0.01414 0.02642 0.04053 1.23135 D7 -3.06478 -0.00073 -0.01065 -0.02356 -0.03432 -3.09910 D8 -0.02006 0.00042 -0.00824 0.04312 0.03499 0.01493 D9 -0.29151 -0.00016 -0.01781 0.04055 0.02272 -0.26879 D10 -2.51597 0.00127 -0.01012 0.04216 0.03206 -2.48391 D11 1.71846 0.00001 -0.01614 0.03992 0.02376 1.74223 D12 -0.95917 0.00048 0.00069 0.00474 0.00544 -0.95373 D13 1.15403 0.00022 -0.00051 0.00255 0.00205 1.15608 D14 -3.09553 0.00069 0.00582 -0.00132 0.00452 -3.09101 D15 1.21702 -0.00070 -0.00741 0.00342 -0.00401 1.21301 D16 -2.95296 -0.00096 -0.00862 0.00123 -0.00740 -2.96036 D17 -0.91933 -0.00049 -0.00229 -0.00263 -0.00494 -0.92427 D18 -2.98572 0.00036 -0.00394 0.00904 0.00511 -2.98061 D19 -0.87252 0.00010 -0.00514 0.00685 0.00172 -0.87080 D20 1.16111 0.00057 0.00119 0.00299 0.00418 1.16529 D21 0.33052 0.00021 -0.00983 0.01029 0.00049 0.33101 D22 -2.82923 -0.00019 -0.00167 0.01649 0.01483 -2.81440 D23 -1.80938 0.00055 -0.00852 0.01176 0.00326 -1.80612 D24 1.31405 0.00015 -0.00036 0.01797 0.01760 1.33165 D25 2.46161 0.00006 -0.01303 0.01376 0.00072 2.46233 D26 -0.69814 -0.00034 -0.00487 0.01997 0.01507 -0.68308 D27 -3.10050 0.00017 -0.00918 0.00339 -0.00583 -3.10633 D28 0.02340 -0.00023 -0.00126 0.00937 0.00815 0.03154 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.107321 0.001800 NO RMS Displacement 0.023662 0.001200 NO Predicted change in Energy=-1.527499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002190 0.025990 -0.016927 2 6 0 1.524525 -0.007502 -0.004931 3 8 0 2.032156 1.307835 -0.000458 4 6 0 2.133481 -0.796060 1.144767 5 6 0 1.653563 -0.341500 2.499612 6 8 0 -0.628357 1.036384 -0.208335 7 8 0 -0.540789 -1.178198 0.172447 8 8 0 0.656326 0.305745 2.702298 9 8 0 2.475607 -0.750242 3.478803 10 1 0 1.804555 -0.519591 -0.934691 11 1 0 1.304939 1.893072 -0.251411 12 1 0 1.895808 -1.856594 1.047961 13 1 0 3.218229 -0.717407 1.094706 14 1 0 -1.504626 -1.105965 0.117411 15 1 0 2.111092 -0.463465 4.328948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522751 0.000000 3 O 2.400866 1.409901 0.000000 4 C 2.562753 1.521334 2.397537 0.000000 5 C 3.032334 2.530009 3.018939 1.507498 0.000000 6 O 1.206284 2.401244 2.682392 3.580012 3.799829 7 O 1.334451 2.380654 3.581941 2.871090 3.306197 8 O 2.810755 2.860242 3.194054 2.412854 1.206022 9 O 4.352064 3.686818 4.066643 2.359422 1.342253 10 H 2.094867 1.097773 2.064965 2.123388 3.442231 11 H 2.288696 1.929029 0.966605 3.141214 3.561317 12 H 2.874700 2.159994 3.336372 1.091142 2.112222 13 H 3.482998 2.140513 2.589933 1.088747 2.136176 14 H 1.889409 3.224492 4.283591 3.793063 4.029075 15 H 4.855272 4.397099 4.678407 3.201582 1.889624 6 7 8 9 10 6 O 0.000000 7 O 2.248786 0.000000 8 O 3.264357 3.167857 0.000000 9 O 5.140195 4.495974 2.242287 0.000000 10 H 2.977870 2.675847 3.902217 4.470173 0.000000 11 H 2.115042 3.608194 3.415362 4.719329 2.556840 12 H 4.039679 2.676518 2.991464 2.732979 2.393076 13 H 4.423790 3.897833 3.192888 2.497296 2.481140 14 H 2.337439 0.968106 3.652983 5.221853 3.521567 15 H 5.508272 4.981949 2.313875 0.968431 5.272856 11 12 13 14 15 11 H 0.000000 12 H 4.012167 0.000000 13 H 3.505325 1.746060 0.000000 14 H 4.126004 3.604486 4.838537 0.000000 15 H 5.213716 3.570998 3.427909 5.587779 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.481355 -0.324960 0.068257 2 6 0 0.635706 0.830974 0.585427 3 8 0 0.620070 1.874252 -0.362808 4 6 0 -0.790612 0.456823 0.959710 5 6 0 -1.540929 -0.223747 -0.156713 6 8 0 2.183801 -0.235812 -0.908341 7 8 0 1.380762 -1.416972 0.828619 8 8 0 -1.032656 -0.753908 -1.113309 9 8 0 -2.868104 -0.177382 0.038471 10 1 0 1.137222 1.160595 1.504631 11 1 0 1.338159 1.701251 -0.986302 12 1 0 -0.795597 -0.214835 1.819618 13 1 0 -1.324849 1.354484 1.266574 14 1 0 1.965055 -2.104787 0.478275 15 1 0 -3.304089 -0.652670 -0.683939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6188318 1.2044245 1.0715237 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.9022693856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.8801778218 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.481355 -0.324960 0.068257 2 C 2 1.9255 1.100 0.635706 0.830974 0.585427 3 O 3 1.7500 1.100 0.620070 1.874252 -0.362808 4 C 4 1.9255 1.100 -0.790612 0.456823 0.959710 5 C 5 1.9255 1.100 -1.540929 -0.223747 -0.156713 6 O 6 1.7500 1.100 2.183801 -0.235812 -0.908341 7 O 7 1.7500 1.100 1.380762 -1.416972 0.828619 8 O 8 1.7500 1.100 -1.032656 -0.753908 -1.113309 9 O 9 1.7500 1.100 -2.868104 -0.177382 0.038471 10 H 10 1.4430 1.100 1.137222 1.160595 1.504631 11 H 11 1.4430 1.100 1.338159 1.701251 -0.986302 12 H 12 1.4430 1.100 -0.795597 -0.214835 1.819618 13 H 13 1.4430 1.100 -1.324849 1.354484 1.266574 14 H 14 1.4430 1.100 1.965055 -2.104787 0.478275 15 H 15 1.4430 1.100 -3.304089 -0.652670 -0.683939 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8865 LenP2D= 20260. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.28D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 0.005848 0.001933 0.002670 Ang= 0.77 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1008 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1008 752. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.458788479 A.U. after 17 cycles NFock= 17 Conv=0.29D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8865 LenP2D= 20260. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.001518730 -0.000218905 0.006765998 2 6 -0.000625456 -0.001201705 -0.002368718 3 8 0.000382272 0.000229327 -0.000635394 4 6 -0.001268283 -0.001186901 0.000547548 5 6 0.003240100 0.001848607 -0.001427237 6 8 -0.000778119 0.001056595 -0.002719736 7 8 0.000848006 -0.001128800 -0.002071349 8 8 -0.001895654 -0.000069759 0.000759887 9 8 0.000274226 -0.001236546 0.000028877 10 1 0.000616371 0.000228054 -0.000033311 11 1 -0.000589412 0.000411593 0.000489041 12 1 -0.000345597 0.000004712 -0.000238715 13 1 -0.000106324 0.000375107 0.000319190 14 1 -0.000811125 0.000529836 0.000006870 15 1 -0.000459735 0.000358785 0.000577049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006765998 RMS 0.001489713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719443 RMS 0.000654187 Search for a local minimum. Step number 5 out of a maximum of 73 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 3 2 4 5 DE= 6.86D-06 DEPred=-1.53D-04 R=-4.49D-02 Trust test=-4.49D-02 RLast= 1.15D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00354 0.00474 0.00542 0.00832 0.02337 Eigenvalues --- 0.02389 0.03824 0.04607 0.04926 0.05293 Eigenvalues --- 0.05630 0.06084 0.08108 0.09567 0.13198 Eigenvalues --- 0.15217 0.16006 0.16277 0.18304 0.20454 Eigenvalues --- 0.22414 0.23776 0.25028 0.25078 0.25191 Eigenvalues --- 0.30204 0.31667 0.33263 0.34017 0.34157 Eigenvalues --- 0.34192 0.39307 0.50908 0.51335 0.51774 Eigenvalues --- 0.52943 0.55600 0.94277 0.96558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.81435301D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66463 0.33537 Iteration 1 RMS(Cart)= 0.01303602 RMS(Int)= 0.00011481 Iteration 2 RMS(Cart)= 0.00013085 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87758 -0.00080 0.00087 -0.00140 -0.00053 2.87706 R2 2.27955 0.00172 -0.00042 0.00116 0.00074 2.28029 R3 2.52175 0.00024 0.00053 -0.00164 -0.00111 2.52064 R4 2.66433 0.00052 0.00037 -0.00120 -0.00084 2.66349 R5 2.87491 0.00015 0.00050 -0.00071 -0.00021 2.87469 R6 2.07449 0.00008 -0.00019 0.00062 0.00042 2.07491 R7 1.82662 0.00057 -0.00057 0.00156 0.00099 1.82761 R8 2.84876 -0.00014 0.00038 -0.00062 -0.00024 2.84852 R9 2.06196 0.00009 -0.00030 0.00087 0.00056 2.06252 R10 2.05743 -0.00009 -0.00020 0.00048 0.00028 2.05771 R11 2.27905 0.00166 -0.00036 0.00098 0.00062 2.27967 R12 2.53649 0.00059 0.00034 -0.00103 -0.00069 2.53580 R13 1.82946 0.00084 -0.00022 0.00072 0.00050 1.82996 R14 1.83007 0.00079 -0.00034 0.00100 0.00065 1.83072 A1 2.14391 -0.00034 0.00018 -0.00165 -0.00150 2.14240 A2 1.96689 0.00037 0.00044 -0.00173 -0.00133 1.96555 A3 2.17205 -0.00009 -0.00193 0.00290 0.00092 2.17297 A4 1.91713 -0.00028 0.00177 -0.00421 -0.00244 1.91470 A5 2.00151 -0.00045 0.00183 -0.00443 -0.00259 1.99892 A6 1.83238 0.00038 -0.00033 0.00152 0.00119 1.83356 A7 1.91458 0.00043 -0.00070 0.00226 0.00156 1.91614 A8 1.92414 -0.00018 -0.00168 0.00303 0.00134 1.92548 A9 1.87146 0.00010 -0.00112 0.00226 0.00114 1.87260 A10 1.86831 0.00001 -0.00137 0.00289 0.00153 1.86984 A11 1.97737 0.00062 0.00118 -0.00160 -0.00042 1.97695 A12 1.92789 -0.00044 -0.00002 -0.00016 -0.00018 1.92772 A13 1.90351 -0.00003 -0.00030 0.00009 -0.00020 1.90331 A14 1.87912 0.00018 0.00026 0.00036 0.00062 1.87974 A15 1.91423 -0.00065 -0.00070 0.00036 -0.00035 1.91389 A16 1.85788 0.00030 -0.00053 0.00112 0.00059 1.85847 A17 2.18476 0.00031 0.00057 -0.00098 -0.00044 2.18432 A18 1.94856 0.00024 -0.00032 0.00078 0.00043 1.94899 A19 2.14986 -0.00055 -0.00029 0.00017 -0.00015 2.14971 A20 1.90678 -0.00081 0.00151 -0.00365 -0.00214 1.90464 A21 1.89622 -0.00044 0.00043 -0.00121 -0.00078 1.89545 D1 0.18535 0.00109 0.00808 0.00952 0.01758 0.20293 D2 2.35074 0.00110 0.00996 0.00586 0.01579 2.36652 D3 -1.88319 0.00122 0.00936 0.00723 0.01656 -1.86663 D4 -2.98329 -0.00128 -0.01487 -0.00978 -0.02463 -3.00791 D5 -0.81791 -0.00127 -0.01299 -0.01345 -0.02642 -0.84432 D6 1.23135 -0.00114 -0.01359 -0.01207 -0.02564 1.20571 D7 -3.09910 0.00110 0.01151 0.01095 0.02252 -3.07658 D8 0.01493 -0.00132 -0.01173 -0.00881 -0.02060 -0.00567 D9 -0.26879 0.00016 -0.00762 0.02906 0.02144 -0.24735 D10 -2.48391 0.00063 -0.01075 0.03614 0.02539 -2.45852 D11 1.74223 0.00036 -0.00797 0.03020 0.02223 1.76446 D12 -0.95373 -0.00018 -0.00183 -0.00415 -0.00597 -0.95970 D13 1.15608 0.00017 -0.00069 -0.00490 -0.00559 1.15049 D14 -3.09101 0.00026 -0.00151 -0.00358 -0.00509 -3.09610 D15 1.21301 -0.00054 0.00134 -0.01123 -0.00989 1.20313 D16 -2.96036 -0.00020 0.00248 -0.01199 -0.00951 -2.96987 D17 -0.92427 -0.00010 0.00166 -0.01066 -0.00901 -0.93328 D18 -2.98061 -0.00046 -0.00171 -0.00500 -0.00672 -2.98733 D19 -0.87080 -0.00011 -0.00058 -0.00576 -0.00633 -0.87714 D20 1.16529 -0.00002 -0.00140 -0.00443 -0.00584 1.15945 D21 0.33101 0.00055 -0.00016 0.01328 0.01312 0.34413 D22 -2.81440 -0.00051 -0.00497 0.00274 -0.00223 -2.81663 D23 -1.80612 0.00058 -0.00109 0.01426 0.01317 -1.79295 D24 1.33165 -0.00048 -0.00590 0.00372 -0.00218 1.32947 D25 2.46233 0.00046 -0.00024 0.01255 0.01231 2.47464 D26 -0.68308 -0.00060 -0.00505 0.00201 -0.00304 -0.68611 D27 -3.10633 0.00049 0.00195 0.00676 0.00872 -3.09760 D28 0.03154 -0.00054 -0.00273 -0.00353 -0.00627 0.02527 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.059877 0.001800 NO RMS Displacement 0.013036 0.001200 NO Predicted change in Energy=-1.415841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000290 0.026543 -0.007151 2 6 0 1.522317 -0.009943 -0.002413 3 8 0 2.029195 1.305217 -0.000976 4 6 0 2.131588 -0.797910 1.147375 5 6 0 1.662813 -0.332847 2.502413 6 8 0 -0.627854 1.035909 -0.213750 7 8 0 -0.542299 -1.181087 0.155394 8 8 0 0.664668 0.312625 2.708209 9 8 0 2.484908 -0.745223 3.479534 10 1 0 1.798184 -0.523920 -0.932638 11 1 0 1.296239 1.893304 -0.229600 12 1 0 1.885110 -1.857265 1.056521 13 1 0 3.216728 -0.727251 1.091045 14 1 0 -1.505410 -1.108223 0.085726 15 1 0 2.122223 -0.457428 4.330512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522472 0.000000 3 O 2.398229 1.409458 0.000000 4 C 2.560290 1.521221 2.398402 0.000000 5 C 3.031676 2.529459 3.014041 1.507370 0.000000 6 O 1.206676 2.400355 2.679124 3.581909 3.807649 7 O 1.333864 2.378891 3.580327 2.877590 3.330245 8 O 2.810057 2.861308 3.191685 2.412747 1.206350 9 O 4.350394 3.686621 4.065210 2.359360 1.341887 10 H 2.095700 1.097995 2.065697 2.124308 3.443024 11 H 2.283367 1.930046 0.967130 3.136320 3.543166 12 H 2.869265 2.159991 3.337717 1.091440 2.112788 13 H 3.481338 2.140376 2.594931 1.088896 2.135923 14 H 1.887711 3.221974 4.280846 3.801467 4.059461 15 H 4.853056 4.397087 4.677324 3.201309 1.889054 6 7 8 9 10 6 O 0.000000 7 O 2.249146 0.000000 8 O 3.275911 3.194497 0.000000 9 O 5.148016 4.517064 2.242155 0.000000 10 H 2.972462 2.663371 3.903900 4.470775 0.000000 11 H 2.106540 3.602822 3.395313 4.704513 2.566941 12 H 4.037206 2.676110 2.987638 2.732652 2.396272 13 H 4.426289 3.900218 3.195243 2.498153 2.479698 14 H 2.336042 0.968372 3.688559 5.250937 3.506024 15 H 5.517544 5.005494 2.312860 0.968777 5.273535 11 12 13 14 15 11 H 0.000000 12 H 4.008447 0.000000 13 H 3.507091 1.746806 0.000000 14 H 4.117989 3.605431 4.842973 0.000000 15 H 5.196424 3.568583 3.429999 5.621518 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.476544 -0.325763 0.056670 2 6 0 0.632764 0.823909 0.589785 3 8 0 0.612685 1.874226 -0.349898 4 6 0 -0.790950 0.441349 0.965019 5 6 0 -1.545617 -0.220967 -0.159250 6 8 0 2.186657 -0.219360 -0.913115 7 8 0 1.403865 -1.414307 0.824122 8 8 0 -1.040111 -0.745009 -1.121083 9 8 0 -2.871482 -0.182811 0.043938 10 1 0 1.137715 1.145364 1.510266 11 1 0 1.315288 1.696952 -0.990416 12 1 0 -0.790327 -0.244834 1.813778 13 1 0 -1.324951 1.333234 1.289176 14 1 0 2.001820 -2.090406 0.473289 15 1 0 -3.308896 -0.653388 -0.681152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6257060 1.1984136 1.0696589 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7283204009 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.7062416543 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.476544 -0.325763 0.056670 2 C 2 1.9255 1.100 0.632764 0.823909 0.589785 3 O 3 1.7500 1.100 0.612685 1.874226 -0.349898 4 C 4 1.9255 1.100 -0.790950 0.441349 0.965019 5 C 5 1.9255 1.100 -1.545617 -0.220967 -0.159250 6 O 6 1.7500 1.100 2.186657 -0.219360 -0.913115 7 O 7 1.7500 1.100 1.403865 -1.414307 0.824122 8 O 8 1.7500 1.100 -1.040111 -0.745009 -1.121083 9 O 9 1.7500 1.100 -2.871482 -0.182811 0.043938 10 H 10 1.4430 1.100 1.137715 1.145364 1.510266 11 H 11 1.4430 1.100 1.315288 1.696952 -0.990416 12 H 12 1.4430 1.100 -0.790327 -0.244834 1.813778 13 H 13 1.4430 1.100 -1.324951 1.333234 1.289176 14 H 14 1.4430 1.100 2.001820 -2.090406 0.473289 15 H 15 1.4430 1.100 -3.308896 -0.653388 -0.681152 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8865 LenP2D= 20256. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.29D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.003706 -0.001167 -0.001755 Ang= -0.49 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5282787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1169 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1306 694. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.458951073 A.U. after 16 cycles NFock= 16 Conv=0.91D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8865 LenP2D= 20256. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.002016566 -0.000762958 0.000572716 2 6 -0.001051604 -0.000596507 -0.000327440 3 8 0.000817150 0.000665578 -0.000646895 4 6 -0.000238974 -0.000682222 0.000310676 5 6 0.001804506 0.000096570 -0.001359196 6 8 -0.000880021 0.001011543 -0.000361931 7 8 0.000025750 -0.000811149 -0.000224427 8 8 -0.001418795 0.000385352 0.000442070 9 8 0.000452249 -0.000604570 0.000313501 10 1 0.000234278 0.000452869 0.000153860 11 1 -0.000361404 -0.000105861 0.000376300 12 1 -0.000319306 0.000183512 -0.000060612 13 1 -0.000136575 0.000230079 0.000321543 14 1 -0.000677956 0.000264230 0.000133210 15 1 -0.000265866 0.000273532 0.000356624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016566 RMS 0.000685904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458144 RMS 0.000391847 Search for a local minimum. Step number 6 out of a maximum of 73 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 3 2 4 5 6 DE= -1.63D-04 DEPred=-1.42D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 3.5676D-01 2.4144D-01 Trust test= 1.15D+00 RLast= 8.05D-02 DXMaxT set to 2.41D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00317 0.00455 0.00556 0.00831 0.02362 Eigenvalues --- 0.02405 0.03927 0.04789 0.05039 0.05163 Eigenvalues --- 0.05589 0.06201 0.08081 0.09584 0.13127 Eigenvalues --- 0.15199 0.16006 0.16607 0.18482 0.19880 Eigenvalues --- 0.22405 0.24669 0.24925 0.25090 0.26628 Eigenvalues --- 0.30102 0.31967 0.33066 0.34078 0.34168 Eigenvalues --- 0.34727 0.39954 0.50269 0.51276 0.51722 Eigenvalues --- 0.54131 0.55697 0.91488 0.95559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.98728415D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.42772 -0.68739 -0.74033 Iteration 1 RMS(Cart)= 0.01911104 RMS(Int)= 0.00036911 Iteration 2 RMS(Cart)= 0.00034735 RMS(Int)= 0.00006109 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87706 -0.00050 -0.00268 0.00156 -0.00112 2.87594 R2 2.28029 0.00136 0.00198 0.00024 0.00222 2.28251 R3 2.52064 0.00076 -0.00276 0.00258 -0.00018 2.52046 R4 2.66349 0.00068 -0.00200 0.00217 0.00016 2.66365 R5 2.87469 0.00025 -0.00141 0.00263 0.00122 2.87591 R6 2.07491 -0.00028 0.00103 -0.00174 -0.00071 2.07420 R7 1.82761 0.00012 0.00267 -0.00149 0.00117 1.82878 R8 2.84852 -0.00034 -0.00119 -0.00022 -0.00140 2.84711 R9 2.06252 -0.00010 0.00147 -0.00129 0.00018 2.06270 R10 2.05771 -0.00014 0.00085 -0.00099 -0.00014 2.05758 R11 2.27967 0.00146 0.00168 0.00058 0.00226 2.28193 R12 2.53580 0.00070 -0.00174 0.00186 0.00012 2.53592 R13 1.82996 0.00068 0.00120 0.00068 0.00188 1.83183 R14 1.83072 0.00050 0.00169 -0.00013 0.00157 1.83229 A1 2.14240 -0.00010 -0.00255 0.00124 -0.00158 2.14082 A2 1.96555 0.00068 -0.00287 0.00607 0.00294 1.96849 A3 2.17297 -0.00058 0.00559 -0.00653 -0.00122 2.17175 A4 1.91470 0.00008 -0.00739 0.00566 -0.00173 1.91297 A5 1.99892 -0.00039 -0.00775 0.00344 -0.00431 1.99461 A6 1.83356 0.00016 0.00243 -0.00029 0.00217 1.83573 A7 1.91614 0.00022 0.00377 -0.00016 0.00355 1.91969 A8 1.92548 -0.00029 0.00564 -0.00862 -0.00300 1.92248 A9 1.87260 0.00020 0.00409 -0.00085 0.00323 1.87583 A10 1.86984 -0.00051 0.00519 -0.00854 -0.00335 1.86649 A11 1.97695 0.00002 -0.00321 0.00172 -0.00149 1.97546 A12 1.92772 -0.00015 -0.00020 -0.00059 -0.00080 1.92692 A13 1.90331 0.00015 0.00036 0.00102 0.00138 1.90469 A14 1.87974 0.00009 0.00032 -0.00025 0.00007 1.87981 A15 1.91389 -0.00029 0.00105 -0.00342 -0.00237 1.91152 A16 1.85847 0.00018 0.00201 0.00147 0.00348 1.86195 A17 2.18432 -0.00005 -0.00188 0.00037 -0.00155 2.18277 A18 1.94899 0.00043 0.00133 0.00153 0.00282 1.95181 A19 2.14971 -0.00039 0.00043 -0.00186 -0.00147 2.14824 A20 1.90464 -0.00032 -0.00639 0.00397 -0.00242 1.90222 A21 1.89545 -0.00029 -0.00206 0.00018 -0.00188 1.89356 D1 0.20293 -0.00008 0.00727 -0.02974 -0.02250 0.18044 D2 2.36652 -0.00001 0.00057 -0.02293 -0.02234 2.34419 D3 -1.86663 0.00013 0.00300 -0.02230 -0.01930 -1.88593 D4 -3.00791 -0.00016 -0.00233 -0.01800 -0.02036 -3.02828 D5 -0.84432 -0.00009 -0.00904 -0.01119 -0.02021 -0.86453 D6 1.20571 0.00006 -0.00661 -0.01056 -0.01717 1.18854 D7 -3.07658 -0.00015 0.00674 -0.01389 -0.00718 -3.08376 D8 -0.00567 -0.00021 -0.00351 -0.00154 -0.00502 -0.01069 D9 -0.24735 0.00014 0.04743 0.00904 0.05646 -0.19089 D10 -2.45852 0.00042 0.05998 0.00069 0.06069 -2.39784 D11 1.76446 0.00021 0.04934 0.00705 0.05638 1.82083 D12 -0.95970 -0.00008 -0.00449 -0.00837 -0.01287 -0.97256 D13 1.15049 -0.00005 -0.00646 -0.00793 -0.01439 1.13611 D14 -3.09610 0.00017 -0.00393 -0.00588 -0.00981 -3.10591 D15 1.20313 -0.00009 -0.01708 0.00156 -0.01554 1.18758 D16 -2.96987 -0.00006 -0.01905 0.00200 -0.01706 -2.98693 D17 -0.93328 0.00016 -0.01652 0.00404 -0.01249 -0.94577 D18 -2.98733 -0.00019 -0.00581 -0.00942 -0.01521 -3.00254 D19 -0.87714 -0.00016 -0.00777 -0.00897 -0.01673 -0.89387 D20 1.15945 0.00006 -0.00524 -0.00693 -0.01216 1.14730 D21 0.34413 0.00018 0.01909 0.00324 0.02232 0.36645 D22 -2.81663 -0.00016 0.00779 0.00552 0.01331 -2.80332 D23 -1.79295 0.00029 0.02122 0.00304 0.02426 -1.76870 D24 1.32947 -0.00004 0.00992 0.00532 0.01524 1.34472 D25 2.47464 0.00018 0.01811 0.00323 0.02134 2.49598 D26 -0.68611 -0.00016 0.00682 0.00551 0.01233 -0.67379 D27 -3.09760 0.00010 0.00814 -0.00462 0.00352 -3.09408 D28 0.02527 -0.00023 -0.00292 -0.00236 -0.00529 0.01998 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.091312 0.001800 NO RMS Displacement 0.019097 0.001200 NO Predicted change in Energy=-3.944675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003199 0.021806 -0.009715 2 6 0 1.524631 -0.014831 -0.005230 3 8 0 2.029407 1.301230 -0.003526 4 6 0 2.128240 -0.805059 1.146844 5 6 0 1.668602 -0.326502 2.499485 6 8 0 -0.623812 1.037602 -0.193890 7 8 0 -0.543031 -1.187221 0.127517 8 8 0 0.666005 0.314468 2.704710 9 8 0 2.494729 -0.727650 3.477965 10 1 0 1.802575 -0.525196 -0.936380 11 1 0 1.282267 1.890063 -0.181280 12 1 0 1.866767 -1.861411 1.061978 13 1 0 3.213970 -0.746246 1.089702 14 1 0 -1.507017 -1.106775 0.064853 15 1 0 2.132169 -0.431779 4.327167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521880 0.000000 3 O 2.396348 1.409545 0.000000 4 C 2.556782 1.521867 2.401994 0.000000 5 C 3.031663 2.528135 3.007450 1.506627 0.000000 6 O 1.207852 2.399795 2.673071 3.573060 3.790807 7 O 1.333771 2.380619 3.581479 2.884573 3.355353 8 O 2.809461 2.861722 3.188590 2.412140 1.207543 9 O 4.351244 3.685357 4.056311 2.361024 1.341949 10 H 2.096587 1.097618 2.063371 2.127018 3.444213 11 H 2.270646 1.928303 0.967750 3.121421 3.499845 12 H 2.857957 2.160058 3.341264 1.091535 2.112261 13 H 3.479608 2.141894 2.605857 1.088822 2.133503 14 H 1.886798 3.223064 4.278956 3.804843 4.076864 15 H 4.852505 4.394613 4.665703 3.202157 1.888491 6 7 8 9 10 6 O 0.000000 7 O 2.249370 0.000000 8 O 3.253987 3.218503 0.000000 9 O 5.130686 4.545844 2.242357 0.000000 10 H 2.980099 2.659328 3.905684 4.472864 0.000000 11 H 2.088058 3.591203 3.345328 4.659674 2.583480 12 H 4.022992 2.671119 2.979068 2.741668 2.404792 13 H 4.422476 3.903244 3.197732 2.494284 2.479094 14 H 2.333528 0.969364 3.702810 5.273238 3.506296 15 H 5.494950 5.036314 2.310604 0.969605 5.274684 11 12 13 14 15 11 H 0.000000 12 H 3.995108 0.000000 13 H 3.506707 1.749090 0.000000 14 H 4.101430 3.598076 4.844380 0.000000 15 H 5.141924 3.574318 3.427880 5.645053 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.477847 -0.317547 0.053147 2 6 0 0.629366 0.824254 0.593969 3 8 0 0.598569 1.876005 -0.343949 4 6 0 -0.788994 0.424413 0.974051 5 6 0 -1.545187 -0.224867 -0.155786 6 8 0 2.164778 -0.208168 -0.934308 7 8 0 1.438733 -1.402262 0.828265 8 8 0 -1.038796 -0.747958 -1.119168 9 8 0 -2.871467 -0.188199 0.045372 10 1 0 1.136934 1.150154 1.510991 11 1 0 1.265791 1.674711 -1.015391 12 1 0 -0.775525 -0.276652 1.810577 13 1 0 -1.329383 1.306398 1.314075 14 1 0 2.035781 -2.072801 0.462781 15 1 0 -3.306325 -0.654662 -0.685002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6237252 1.1966459 1.0722649 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7534209880 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.7313250413 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.477847 -0.317547 0.053147 2 C 2 1.9255 1.100 0.629366 0.824254 0.593969 3 O 3 1.7500 1.100 0.598569 1.876005 -0.343949 4 C 4 1.9255 1.100 -0.788994 0.424413 0.974051 5 C 5 1.9255 1.100 -1.545187 -0.224867 -0.155786 6 O 6 1.7500 1.100 2.164778 -0.208168 -0.934308 7 O 7 1.7500 1.100 1.438733 -1.402262 0.828265 8 O 8 1.7500 1.100 -1.038796 -0.747958 -1.119168 9 O 9 1.7500 1.100 -2.871467 -0.188199 0.045372 10 H 10 1.4430 1.100 1.136934 1.150154 1.510991 11 H 11 1.4430 1.100 1.265791 1.674711 -1.015391 12 H 12 1.4430 1.100 -0.775525 -0.276652 1.810577 13 H 13 1.4430 1.100 -1.329383 1.306398 1.314075 14 H 14 1.4430 1.100 2.035781 -2.072801 0.462781 15 H 15 1.4430 1.100 -3.306325 -0.654662 -0.685002 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8870 LenP2D= 20269. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.31D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.001210 -0.002227 -0.003008 Ang= -0.45 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5322672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1236 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1008 753. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459009193 A.U. after 16 cycles NFock= 16 Conv=0.73D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8870 LenP2D= 20269. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000699807 0.000705540 0.000029955 2 6 -0.001111186 -0.000507358 -0.000168235 3 8 0.000473817 0.000763978 -0.000543774 4 6 0.000463180 -0.000351612 0.000185083 5 6 -0.000548584 -0.000087672 -0.000454734 6 8 -0.000154699 -0.000266241 -0.000154611 7 8 -0.000539996 -0.000361309 -0.000071424 8 8 0.000078342 -0.000109974 0.000103957 9 8 0.000266501 0.000006827 0.000519480 10 1 0.000305068 0.000198111 0.000335541 11 1 0.000011584 -0.000152809 0.000286846 12 1 -0.000105631 0.000163772 0.000015811 13 1 -0.000118717 -0.000013446 0.000004217 14 1 0.000206375 0.000021390 0.000168235 15 1 0.000074138 -0.000009196 -0.000256346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111186 RMS 0.000364000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742541 RMS 0.000187118 Search for a local minimum. Step number 7 out of a maximum of 73 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 3 2 4 5 6 7 DE= -5.81D-05 DEPred=-3.94D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 4.0604D-01 3.8805D-01 Trust test= 1.47D+00 RLast= 1.29D-01 DXMaxT set to 3.88D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00176 0.00447 0.00600 0.00844 0.02336 Eigenvalues --- 0.02379 0.03915 0.04787 0.05124 0.05235 Eigenvalues --- 0.05575 0.06357 0.08347 0.09566 0.13253 Eigenvalues --- 0.15215 0.16023 0.16679 0.18382 0.19843 Eigenvalues --- 0.22488 0.24698 0.25085 0.25439 0.26554 Eigenvalues --- 0.30119 0.31902 0.32973 0.34141 0.34164 Eigenvalues --- 0.35015 0.40278 0.51130 0.51452 0.51998 Eigenvalues --- 0.55415 0.56619 0.93979 0.95831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.40066428D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07926 1.01134 -0.40999 -0.68061 Iteration 1 RMS(Cart)= 0.01208379 RMS(Int)= 0.00023407 Iteration 2 RMS(Cart)= 0.00022134 RMS(Int)= 0.00004522 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87594 -0.00022 -0.00243 0.00236 -0.00008 2.87586 R2 2.28251 -0.00012 0.00183 -0.00088 0.00096 2.28347 R3 2.52046 0.00046 -0.00230 0.00142 -0.00088 2.51958 R4 2.66365 0.00074 -0.00164 0.00131 -0.00033 2.66332 R5 2.87591 0.00034 -0.00115 0.00227 0.00112 2.87703 R6 2.07420 -0.00030 0.00080 -0.00124 -0.00044 2.07376 R7 1.82878 -0.00015 0.00232 -0.00150 0.00082 1.82961 R8 2.84711 -0.00009 -0.00115 0.00050 -0.00065 2.84647 R9 2.06270 -0.00014 0.00124 -0.00097 0.00027 2.06298 R10 2.05758 -0.00012 0.00071 -0.00072 -0.00001 2.05756 R11 2.28193 -0.00010 0.00158 -0.00065 0.00093 2.28286 R12 2.53592 0.00040 -0.00144 0.00086 -0.00057 2.53534 R13 1.83183 -0.00022 0.00114 -0.00055 0.00058 1.83242 R14 1.83229 -0.00025 0.00153 -0.00100 0.00054 1.83282 A1 2.14082 0.00026 -0.00213 0.00162 -0.00071 2.14012 A2 1.96849 0.00008 -0.00211 0.00311 0.00081 1.96930 A3 2.17175 -0.00034 0.00483 -0.00470 -0.00005 2.17170 A4 1.91297 -0.00001 -0.00639 0.00531 -0.00108 1.91189 A5 1.99461 -0.00004 -0.00689 0.00425 -0.00264 1.99197 A6 1.83573 0.00021 0.00214 -0.00022 0.00196 1.83769 A7 1.91969 0.00019 0.00340 0.00027 0.00359 1.92328 A8 1.92248 -0.00016 0.00464 -0.00647 -0.00186 1.92062 A9 1.87583 -0.00021 0.00377 -0.00388 -0.00013 1.87571 A10 1.86649 -0.00018 0.00417 -0.00546 -0.00129 1.86520 A11 1.97546 0.00011 -0.00297 0.00227 -0.00071 1.97475 A12 1.92692 -0.00001 -0.00021 -0.00037 -0.00059 1.92633 A13 1.90469 -0.00008 0.00049 0.00014 0.00062 1.90531 A14 1.87981 -0.00012 0.00016 -0.00091 -0.00076 1.87905 A15 1.91152 0.00004 0.00086 -0.00050 0.00036 1.91188 A16 1.86195 0.00006 0.00199 -0.00080 0.00119 1.86314 A17 2.18277 0.00014 -0.00176 0.00080 -0.00099 2.18178 A18 1.95181 -0.00002 0.00135 0.00008 0.00140 1.95321 A19 2.14824 -0.00012 0.00031 -0.00071 -0.00043 2.14782 A20 1.90222 -0.00002 -0.00560 0.00466 -0.00094 1.90128 A21 1.89356 -0.00012 -0.00187 0.00102 -0.00085 1.89271 D1 0.18044 -0.00001 0.00100 -0.00553 -0.00456 0.17587 D2 2.34419 0.00020 -0.00476 0.00211 -0.00260 2.34159 D3 -1.88593 0.00006 -0.00245 -0.00048 -0.00292 -1.88885 D4 -3.02828 -0.00001 0.00171 -0.00533 -0.00367 -3.03195 D5 -0.86453 0.00020 -0.00404 0.00231 -0.00171 -0.86624 D6 1.18854 0.00006 -0.00174 -0.00028 -0.00203 1.18651 D7 -3.08376 -0.00015 0.00063 -0.00400 -0.00341 -3.08717 D8 -0.01069 -0.00012 0.00095 -0.00351 -0.00253 -0.01321 D9 -0.19089 0.00013 0.04332 0.00338 0.04669 -0.14420 D10 -2.39784 0.00005 0.05432 -0.00606 0.04828 -2.34955 D11 1.82083 0.00029 0.04489 0.00250 0.04738 1.86821 D12 -0.97256 0.00009 -0.00383 0.00092 -0.00291 -0.97547 D13 1.13611 0.00000 -0.00584 0.00103 -0.00481 1.13130 D14 -3.10591 0.00002 -0.00326 -0.00008 -0.00334 -3.10925 D15 1.18758 0.00020 -0.01474 0.01130 -0.00347 1.18412 D16 -2.98693 0.00011 -0.01676 0.01141 -0.00536 -2.99230 D17 -0.94577 0.00013 -0.01417 0.01030 -0.00389 -0.94966 D18 -3.00254 -0.00001 -0.00505 0.00130 -0.00373 -3.00627 D19 -0.89387 -0.00010 -0.00706 0.00141 -0.00563 -0.89950 D20 1.14730 -0.00008 -0.00448 0.00030 -0.00416 1.14314 D21 0.36645 0.00003 0.01640 0.00138 0.01779 0.38424 D22 -2.80332 0.00011 0.00871 0.00832 0.01703 -2.78629 D23 -1.76870 0.00006 0.01850 0.00103 0.01954 -1.74916 D24 1.34472 0.00014 0.01081 0.00797 0.01878 1.36350 D25 2.49598 0.00003 0.01561 0.00275 0.01836 2.51434 D26 -0.67379 0.00012 0.00792 0.00968 0.01760 -0.65618 D27 -3.09408 -0.00009 0.00583 -0.00505 0.00078 -3.09330 D28 0.01998 -0.00000 -0.00171 0.00175 0.00003 0.02001 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.069582 0.001800 NO RMS Displacement 0.012091 0.001200 NO Predicted change in Energy=-2.126662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005568 0.020912 -0.012449 2 6 0 1.526928 -0.017042 -0.008142 3 8 0 2.031371 1.298960 -0.008436 4 6 0 2.126519 -0.809509 1.145274 5 6 0 1.667798 -0.327279 2.496540 6 8 0 -0.620110 1.038675 -0.193598 7 8 0 -0.542492 -1.187080 0.122044 8 8 0 0.658244 0.303830 2.701115 9 8 0 2.501179 -0.712285 3.474937 10 1 0 1.806344 -0.527147 -0.938718 11 1 0 1.276132 1.889295 -0.144459 12 1 0 1.858332 -1.864413 1.061491 13 1 0 3.212583 -0.756414 1.089017 14 1 0 -1.506722 -1.103544 0.062488 15 1 0 2.137027 -0.414457 4.323097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521839 0.000000 3 O 2.395267 1.409370 0.000000 4 C 2.555064 1.522459 2.405357 0.000000 5 C 3.029732 2.527751 3.008612 1.506284 0.000000 6 O 1.208358 2.399730 2.670653 3.571041 3.786449 7 O 1.333305 2.380848 3.580809 2.883258 3.356020 8 O 2.805256 2.863153 3.196472 2.411638 1.208035 9 O 4.350576 3.682983 4.049656 2.361600 1.341646 10 H 2.097889 1.097385 2.061730 2.127266 3.443856 11 H 2.263320 1.927590 0.968186 3.109681 3.470084 12 H 2.853162 2.160261 3.343893 1.091680 2.111504 13 H 3.478851 2.142863 2.612322 1.088815 2.133457 14 H 1.886012 3.223121 4.277285 3.802542 4.074896 15 H 4.850734 4.392014 4.659306 3.202302 1.887878 6 7 8 9 10 6 O 0.000000 7 O 2.249364 0.000000 8 O 3.248623 3.211882 0.000000 9 O 5.125081 4.553159 2.242253 0.000000 10 H 2.982395 2.660406 3.906027 4.471847 0.000000 11 H 2.078871 3.583644 3.315536 4.622660 2.598301 12 H 4.018189 2.665576 2.971507 2.750522 2.406620 13 H 4.422327 3.901422 3.201192 2.490112 2.478261 14 H 2.332544 0.969673 3.691901 5.278368 3.508712 15 H 5.487616 5.042382 2.309450 0.969889 5.273400 11 12 13 14 15 11 H 0.000000 12 H 3.985424 0.000000 13 H 3.503010 1.749976 0.000000 14 H 4.091967 3.591729 4.842118 0.000000 15 H 5.099752 3.580239 3.425351 5.648410 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.477768 -0.313270 0.053048 2 6 0 0.627862 0.828160 0.592299 3 8 0 0.595141 1.876918 -0.348637 4 6 0 -0.788329 0.422138 0.976267 5 6 0 -1.543856 -0.229693 -0.152090 6 8 0 2.159955 -0.205351 -0.938468 7 8 0 1.445592 -1.394982 0.831871 8 8 0 -1.035539 -0.765324 -1.108156 9 8 0 -2.870785 -0.181232 0.040064 10 1 0 1.135116 1.159464 1.507277 11 1 0 1.232437 1.652254 -1.042008 12 1 0 -0.768925 -0.280659 1.811411 13 1 0 -1.331875 1.301298 1.318546 14 1 0 2.041543 -2.065542 0.463827 15 1 0 -3.303865 -0.651054 -0.689589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6238246 1.1979797 1.0731479 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8599596245 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.8378441471 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.477768 -0.313270 0.053048 2 C 2 1.9255 1.100 0.627862 0.828160 0.592299 3 O 3 1.7500 1.100 0.595141 1.876918 -0.348637 4 C 4 1.9255 1.100 -0.788329 0.422138 0.976267 5 C 5 1.9255 1.100 -1.543856 -0.229693 -0.152090 6 O 6 1.7500 1.100 2.159955 -0.205351 -0.938468 7 O 7 1.7500 1.100 1.445592 -1.394982 0.831871 8 O 8 1.7500 1.100 -1.035539 -0.765324 -1.108156 9 O 9 1.7500 1.100 -2.870785 -0.181232 0.040064 10 H 10 1.4430 1.100 1.135116 1.159464 1.507277 11 H 11 1.4430 1.100 1.232437 1.652254 -1.042008 12 H 12 1.4430 1.100 -0.768925 -0.280659 1.811411 13 H 13 1.4430 1.100 -1.331875 1.301298 1.318546 14 H 14 1.4430 1.100 2.041543 -2.065542 0.463827 15 H 15 1.4430 1.100 -3.303865 -0.651054 -0.689589 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.32D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002001 -0.000447 -0.000895 Ang= 0.26 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5290752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1313 1269. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1009 755. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -532.459024961 A.U. after 16 cycles NFock= 16 Conv=0.65D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000455835 0.001231790 -0.000398339 2 6 -0.001280791 -0.000694663 0.000027826 3 8 0.000304448 0.001002177 -0.000295637 4 6 0.000711940 -0.000316310 0.000120639 5 6 -0.001150535 0.000192663 -0.000307760 6 8 0.000143051 -0.000715924 0.000164835 7 8 -0.000930095 -0.000375468 -0.000113415 8 8 0.000572590 -0.000266448 -0.000017730 9 8 0.000185791 0.000083047 0.000752478 10 1 0.000238453 0.000210214 0.000327875 11 1 0.000281343 -0.000285742 0.000047778 12 1 -0.000029851 0.000193032 -0.000002274 13 1 -0.000176724 -0.000050646 -0.000048569 14 1 0.000464225 -0.000096547 0.000161097 15 1 0.000210319 -0.000111176 -0.000418805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280791 RMS 0.000489526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877463 RMS 0.000247367 Search for a local minimum. Step number 8 out of a maximum of 73 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 3 2 4 5 6 7 8 DE= -1.58D-05 DEPred=-2.13D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 6.5261D-01 2.8501D-01 Trust test= 7.41D-01 RLast= 9.50D-02 DXMaxT set to 3.88D-01 ITU= 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00148 0.00466 0.00817 0.00937 0.02316 Eigenvalues --- 0.02376 0.03952 0.04785 0.05139 0.05191 Eigenvalues --- 0.05564 0.06339 0.08272 0.09566 0.13221 Eigenvalues --- 0.15294 0.16027 0.16725 0.18514 0.19859 Eigenvalues --- 0.22489 0.24628 0.25082 0.25393 0.26370 Eigenvalues --- 0.30121 0.31876 0.33050 0.34156 0.34164 Eigenvalues --- 0.34737 0.39985 0.51217 0.51594 0.52020 Eigenvalues --- 0.55331 0.56233 0.94679 0.96414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.22445258D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32716 -0.17246 -0.58266 0.17091 0.25706 Iteration 1 RMS(Cart)= 0.00405947 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00001788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87586 -0.00014 0.00070 -0.00200 -0.00131 2.87455 R2 2.28347 -0.00070 0.00002 -0.00059 -0.00057 2.28290 R3 2.51958 0.00063 0.00057 0.00061 0.00117 2.52075 R4 2.66332 0.00088 0.00056 0.00195 0.00251 2.66583 R5 2.87703 0.00033 0.00103 0.00003 0.00106 2.87809 R6 2.07376 -0.00032 -0.00058 -0.00042 -0.00100 2.07276 R7 1.82961 -0.00040 -0.00041 -0.00019 -0.00060 1.82901 R8 2.84647 0.00004 -0.00003 -0.00005 -0.00008 2.84638 R9 2.06298 -0.00018 -0.00036 -0.00012 -0.00047 2.06250 R10 2.05756 -0.00018 -0.00030 -0.00027 -0.00058 2.05699 R11 2.28286 -0.00062 0.00011 -0.00059 -0.00048 2.28238 R12 2.53534 0.00049 0.00039 0.00064 0.00103 2.53637 R13 1.83242 -0.00048 0.00010 -0.00101 -0.00091 1.83151 R14 1.83282 -0.00047 -0.00013 -0.00071 -0.00083 1.83199 A1 2.14012 0.00026 0.00031 0.00049 0.00087 2.14098 A2 1.96930 0.00008 0.00163 -0.00164 0.00006 1.96937 A3 2.17170 -0.00034 -0.00208 0.00114 -0.00087 2.17083 A4 1.91189 0.00006 0.00178 -0.00094 0.00084 1.91273 A5 1.99197 0.00016 0.00098 0.00026 0.00124 1.99321 A6 1.83769 0.00009 0.00021 0.00175 0.00195 1.83964 A7 1.92328 -0.00001 0.00052 0.00040 0.00095 1.92424 A8 1.92062 -0.00014 -0.00294 -0.00004 -0.00296 1.91766 A9 1.87571 -0.00018 -0.00089 -0.00140 -0.00228 1.87343 A10 1.86520 -0.00010 -0.00264 0.00260 -0.00004 1.86516 A11 1.97475 0.00003 0.00062 -0.00089 -0.00027 1.97448 A12 1.92633 -0.00002 -0.00026 -0.00039 -0.00065 1.92568 A13 1.90531 -0.00005 0.00028 -0.00044 -0.00016 1.90515 A14 1.87905 -0.00004 -0.00031 0.00012 -0.00018 1.87887 A15 1.91188 0.00006 -0.00064 0.00133 0.00069 1.91257 A16 1.86314 0.00002 0.00027 0.00036 0.00063 1.86377 A17 2.18178 0.00016 0.00006 0.00044 0.00051 2.18229 A18 1.95321 -0.00009 0.00046 -0.00065 -0.00018 1.95304 A19 2.14782 -0.00006 -0.00053 0.00023 -0.00028 2.14754 A20 1.90128 0.00014 0.00139 -0.00141 -0.00002 1.90126 A21 1.89271 0.00001 0.00009 -0.00039 -0.00029 1.89242 D1 0.17587 -0.00013 -0.00631 -0.00051 -0.00680 0.16907 D2 2.34159 0.00003 -0.00343 -0.00052 -0.00398 2.33761 D3 -1.88885 -0.00005 -0.00386 -0.00096 -0.00482 -1.89367 D4 -3.03195 -0.00006 -0.00521 -0.00058 -0.00577 -3.03772 D5 -0.86624 0.00009 -0.00234 -0.00059 -0.00294 -0.86918 D6 1.18651 0.00002 -0.00276 -0.00103 -0.00379 1.18272 D7 -3.08717 -0.00015 -0.00304 -0.00282 -0.00585 -3.09301 D8 -0.01321 -0.00006 -0.00178 -0.00292 -0.00472 -0.01793 D9 -0.14420 0.00005 0.00899 -0.00289 0.00611 -0.13809 D10 -2.34955 -0.00019 0.00608 -0.00283 0.00323 -2.34632 D11 1.86821 0.00013 0.00860 -0.00134 0.00727 1.87548 D12 -0.97547 0.00000 -0.00179 0.00157 -0.00022 -0.97569 D13 1.13130 -0.00004 -0.00193 0.00084 -0.00109 1.13021 D14 -3.10925 -0.00006 -0.00159 0.00079 -0.00080 -3.11005 D15 1.18412 0.00020 0.00172 0.00084 0.00257 1.18668 D16 -2.99230 0.00016 0.00158 0.00011 0.00169 -2.99061 D17 -0.94966 0.00014 0.00192 0.00005 0.00198 -0.94768 D18 -3.00627 -0.00009 -0.00201 0.00018 -0.00185 -3.00812 D19 -0.89950 -0.00012 -0.00216 -0.00056 -0.00272 -0.90222 D20 1.14314 -0.00014 -0.00182 -0.00061 -0.00243 1.14070 D21 0.38424 -0.00004 0.00353 0.00213 0.00567 0.38990 D22 -2.78629 0.00010 0.00477 0.00319 0.00796 -2.77832 D23 -1.74916 -0.00001 0.00367 0.00311 0.00678 -1.74238 D24 1.36350 0.00013 0.00491 0.00417 0.00908 1.37258 D25 2.51434 -0.00004 0.00385 0.00192 0.00578 2.52012 D26 -0.65618 0.00009 0.00509 0.00298 0.00807 -0.64811 D27 -3.09330 -0.00011 -0.00144 -0.00151 -0.00295 -3.09626 D28 0.02001 0.00003 -0.00022 -0.00048 -0.00069 0.01932 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.013952 0.001800 NO RMS Displacement 0.004059 0.001200 NO Predicted change in Energy=-5.620572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005277 0.021275 -0.013668 2 6 0 1.525918 -0.017423 -0.007373 3 8 0 2.032609 1.299135 -0.009648 4 6 0 2.125543 -0.811054 1.145965 5 6 0 1.666342 -0.329618 2.497303 6 8 0 -0.620395 1.039412 -0.190675 7 8 0 -0.543889 -1.187476 0.115547 8 8 0 0.654219 0.296447 2.703185 9 8 0 2.505076 -0.707074 3.474812 10 1 0 1.808230 -0.527213 -0.936624 11 1 0 1.277794 1.890292 -0.142151 12 1 0 1.856370 -1.865372 1.061234 13 1 0 3.211305 -0.758287 1.089477 14 1 0 -1.507767 -1.102519 0.060285 15 1 0 2.142069 -0.408026 4.322531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521147 0.000000 3 O 2.396459 1.410697 0.000000 4 C 2.555983 1.523020 2.407691 0.000000 5 C 3.031046 2.527961 3.011941 1.506241 0.000000 6 O 1.208057 2.399408 2.671826 3.570855 3.785319 7 O 1.333926 2.380806 3.582911 2.886056 3.360625 8 O 2.806802 2.864525 3.203873 2.411698 1.207783 9 O 4.353042 3.682388 4.048402 2.361861 1.342189 10 H 2.098410 1.096855 2.060383 2.125660 3.442532 11 H 2.264737 1.928499 0.967869 3.110498 3.470690 12 H 2.853313 2.160101 3.345438 1.091430 2.111147 13 H 3.478974 2.143009 2.613501 1.088510 2.133692 14 H 1.886182 3.222616 4.278679 3.803235 4.075709 15 H 4.853123 4.390932 4.657698 3.202074 1.887835 6 7 8 9 10 6 O 0.000000 7 O 2.249146 0.000000 8 O 3.248240 3.214554 0.000000 9 O 5.123922 4.561977 2.242350 0.000000 10 H 2.984790 2.659976 3.906196 4.469755 0.000000 11 H 2.080738 3.585749 3.320411 4.618978 2.599400 12 H 4.017388 2.667416 2.968944 2.754602 2.405083 13 H 4.421814 3.903105 3.202376 2.488214 2.475298 14 H 2.332012 0.969191 3.690015 5.283775 3.510076 15 H 5.485920 5.051794 2.309169 0.969449 5.271088 11 12 13 14 15 11 H 0.000000 12 H 3.985963 0.000000 13 H 3.502906 1.749939 0.000000 14 H 4.093561 3.591832 4.842249 0.000000 15 H 5.095354 3.583510 3.423243 5.654234 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.479049 -0.310974 0.052148 2 6 0 0.627044 0.828425 0.590426 3 8 0 0.593194 1.879063 -0.350360 4 6 0 -0.788686 0.420887 0.976706 5 6 0 -1.544252 -0.233518 -0.150074 6 8 0 2.157199 -0.204817 -0.941957 7 8 0 1.453161 -1.391079 0.834492 8 8 0 -1.036616 -0.774592 -1.103113 9 8 0 -2.871938 -0.177894 0.038672 10 1 0 1.131949 1.162905 1.504913 11 1 0 1.227319 1.653671 -1.045956 12 1 0 -0.766654 -0.281182 1.812070 13 1 0 -1.332556 1.299547 1.318782 14 1 0 2.046095 -2.062166 0.463812 15 1 0 -3.305085 -0.647145 -0.690724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6218966 1.1970700 1.0720754 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7270764077 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.7049695188 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.479049 -0.310974 0.052148 2 C 2 1.9255 1.100 0.627044 0.828425 0.590426 3 O 3 1.7500 1.100 0.593194 1.879063 -0.350360 4 C 4 1.9255 1.100 -0.788686 0.420887 0.976706 5 C 5 1.9255 1.100 -1.544252 -0.233518 -0.150074 6 O 6 1.7500 1.100 2.157199 -0.204817 -0.941957 7 O 7 1.7500 1.100 1.453161 -1.391079 0.834492 8 O 8 1.7500 1.100 -1.036616 -0.774592 -1.103113 9 O 9 1.7500 1.100 -2.871938 -0.177894 0.038672 10 H 10 1.4430 1.100 1.131949 1.162905 1.504913 11 H 11 1.4430 1.100 1.227319 1.653671 -1.045956 12 H 12 1.4430 1.100 -0.766654 -0.281182 1.812070 13 H 13 1.4430 1.100 -1.332556 1.299547 1.318782 14 H 14 1.4430 1.100 2.046095 -2.062166 0.463812 15 H 15 1.4430 1.100 -3.305085 -0.647145 -0.690724 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8873 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.32D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000906 -0.000391 -0.000518 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5338668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1316 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1011 757. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459034555 A.U. after 16 cycles NFock= 16 Conv=0.27D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8873 LenP2D= 20273. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000123362 0.000679486 -0.000195185 2 6 -0.000402946 -0.000261095 -0.000118691 3 8 0.000124709 0.000186430 0.000048918 4 6 0.000245956 0.000059926 0.000099542 5 6 -0.000458857 0.000205859 -0.000046671 6 8 0.000072903 -0.000340137 0.000086261 7 8 -0.000191634 -0.000172413 0.000011088 8 8 0.000281967 -0.000184345 -0.000052217 9 8 0.000102205 0.000011927 0.000179286 10 1 0.000059008 0.000033648 0.000046225 11 1 0.000043887 -0.000146172 0.000032418 12 1 -0.000060943 0.000029589 -0.000050641 13 1 -0.000038240 -0.000034928 -0.000036138 14 1 0.000052830 -0.000036801 0.000039968 15 1 0.000045794 -0.000030974 -0.000044162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679486 RMS 0.000185496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340024 RMS 0.000092635 Search for a local minimum. Step number 9 out of a maximum of 73 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 3 2 4 5 6 7 8 9 DE= -9.59D-06 DEPred=-5.62D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 6.5261D-01 7.9503D-02 Trust test= 1.71D+00 RLast= 2.65D-02 DXMaxT set to 3.88D-01 ITU= 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00162 0.00473 0.00790 0.00962 0.02248 Eigenvalues --- 0.02369 0.03969 0.04708 0.05066 0.05194 Eigenvalues --- 0.05523 0.06288 0.07986 0.09573 0.13167 Eigenvalues --- 0.15292 0.16055 0.16735 0.19088 0.20194 Eigenvalues --- 0.22590 0.23614 0.24866 0.25292 0.26572 Eigenvalues --- 0.29912 0.31984 0.33233 0.34102 0.34197 Eigenvalues --- 0.34654 0.38776 0.50258 0.51306 0.51974 Eigenvalues --- 0.52974 0.55617 0.90334 0.95519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.90076225D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30787 -0.11110 -0.12515 -0.17224 0.04844 RFO-DIIS coefs: 0.05219 Iteration 1 RMS(Cart)= 0.00447241 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87455 -0.00006 -0.00031 -0.00028 -0.00059 2.87396 R2 2.28290 -0.00034 0.00003 -0.00041 -0.00038 2.28251 R3 2.52075 0.00026 0.00037 0.00020 0.00057 2.52133 R4 2.66583 0.00010 0.00086 -0.00013 0.00073 2.66656 R5 2.87809 0.00005 0.00073 -0.00019 0.00054 2.87863 R6 2.07276 -0.00004 -0.00052 0.00014 -0.00038 2.07238 R7 1.82901 -0.00013 -0.00013 -0.00011 -0.00024 1.82877 R8 2.84638 0.00005 -0.00017 0.00025 0.00008 2.84646 R9 2.06250 -0.00001 -0.00018 0.00012 -0.00006 2.06244 R10 2.05699 -0.00004 -0.00025 0.00001 -0.00024 2.05675 R11 2.28238 -0.00034 0.00008 -0.00044 -0.00036 2.28202 R12 2.53637 0.00019 0.00033 0.00015 0.00049 2.53686 R13 1.83151 -0.00006 -0.00012 -0.00014 -0.00026 1.83125 R14 1.83199 -0.00006 -0.00016 -0.00006 -0.00022 1.83177 A1 2.14098 0.00019 0.00019 0.00066 0.00087 2.14186 A2 1.96937 -0.00009 0.00059 -0.00098 -0.00037 1.96899 A3 2.17083 -0.00009 -0.00076 0.00033 -0.00041 2.17043 A4 1.91273 0.00004 0.00044 -0.00036 0.00008 1.91281 A5 1.99321 0.00011 0.00010 0.00031 0.00041 1.99362 A6 1.83964 -0.00001 0.00097 0.00046 0.00143 1.84106 A7 1.92424 -0.00016 0.00099 -0.00135 -0.00036 1.92388 A8 1.91766 0.00002 -0.00189 0.00090 -0.00099 1.91666 A9 1.87343 -0.00001 -0.00078 0.00021 -0.00057 1.87285 A10 1.86516 -0.00016 -0.00087 -0.00024 -0.00111 1.86405 A11 1.97448 0.00002 -0.00010 -0.00004 -0.00014 1.97434 A12 1.92568 -0.00005 -0.00036 -0.00056 -0.00092 1.92477 A13 1.90515 -0.00002 0.00015 -0.00023 -0.00009 1.90506 A14 1.87887 0.00002 -0.00022 0.00031 0.00009 1.87896 A15 1.91257 0.00002 0.00004 0.00061 0.00065 1.91322 A16 1.86377 0.00002 0.00053 -0.00008 0.00046 1.86423 A17 2.18229 0.00001 -0.00002 0.00001 -0.00000 2.18229 A18 1.95304 -0.00002 0.00033 -0.00024 0.00009 1.95313 A19 2.14754 0.00001 -0.00031 0.00023 -0.00008 2.14746 A20 1.90126 0.00008 0.00009 0.00017 0.00026 1.90151 A21 1.89242 0.00004 -0.00025 0.00033 0.00009 1.89250 D1 0.16907 0.00003 -0.00511 0.00178 -0.00333 0.16574 D2 2.33761 -0.00006 -0.00338 -0.00007 -0.00344 2.33417 D3 -1.89367 -0.00002 -0.00365 0.00066 -0.00299 -1.89666 D4 -3.03772 0.00006 -0.00379 0.00191 -0.00188 -3.03960 D5 -0.86918 -0.00003 -0.00205 0.00007 -0.00199 -0.87117 D6 1.18272 0.00002 -0.00233 0.00079 -0.00154 1.18119 D7 -3.09301 -0.00005 -0.00346 0.00013 -0.00333 -3.09634 D8 -0.01793 -0.00000 -0.00206 0.00027 -0.00179 -0.01972 D9 -0.13809 0.00002 0.01177 -0.00230 0.00947 -0.12862 D10 -2.34632 -0.00004 0.01061 -0.00147 0.00914 -2.33718 D11 1.87548 0.00005 0.01212 -0.00145 0.01067 1.88615 D12 -0.97569 0.00001 -0.00124 -0.00088 -0.00212 -0.97781 D13 1.13021 0.00001 -0.00186 -0.00091 -0.00276 1.12744 D14 -3.11005 -0.00001 -0.00133 -0.00146 -0.00279 -3.11284 D15 1.18668 0.00003 0.00020 -0.00220 -0.00200 1.18469 D16 -2.99061 0.00003 -0.00041 -0.00223 -0.00264 -2.99325 D17 -0.94768 0.00000 0.00011 -0.00278 -0.00267 -0.95035 D18 -3.00812 -0.00004 -0.00198 -0.00176 -0.00375 -3.01186 D19 -0.90222 -0.00004 -0.00260 -0.00179 -0.00439 -0.90661 D20 1.14070 -0.00006 -0.00207 -0.00235 -0.00442 1.13629 D21 0.38990 -0.00000 0.00550 0.00128 0.00678 0.39668 D22 -2.77832 0.00002 0.00621 0.00120 0.00740 -2.77092 D23 -1.74238 0.00004 0.00617 0.00179 0.00797 -1.73441 D24 1.37258 0.00006 0.00688 0.00171 0.00859 1.38117 D25 2.52012 -0.00000 0.00564 0.00139 0.00704 2.52715 D26 -0.64811 0.00002 0.00635 0.00131 0.00766 -0.64045 D27 -3.09626 -0.00001 -0.00108 0.00050 -0.00058 -3.09684 D28 0.01932 0.00001 -0.00038 0.00042 0.00004 0.01935 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017868 0.001800 NO RMS Displacement 0.004473 0.001200 NO Predicted change in Energy=-1.900979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005325 0.021332 -0.015642 2 6 0 1.525626 -0.018200 -0.007520 3 8 0 2.033285 1.298398 -0.008316 4 6 0 2.124095 -0.812807 1.146127 5 6 0 1.666000 -0.329930 2.497374 6 8 0 -0.620370 1.039795 -0.189288 7 8 0 -0.544329 -1.187921 0.109872 8 8 0 0.651927 0.292347 2.704023 9 8 0 2.509035 -0.700849 3.474038 10 1 0 1.810258 -0.526973 -0.936385 11 1 0 1.277309 1.889632 -0.132696 12 1 0 1.851824 -1.866286 1.061284 13 1 0 3.209817 -0.762669 1.088911 14 1 0 -1.508149 -1.102539 0.056704 15 1 0 2.147047 -0.400829 4.321715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520836 0.000000 3 O 2.396575 1.411082 0.000000 4 C 2.556302 1.523307 2.407939 0.000000 5 C 3.032569 2.528116 3.010786 1.506283 0.000000 6 O 1.207855 2.399519 2.672361 3.570372 3.784414 7 O 1.334229 2.380491 3.583273 2.887044 3.364798 8 O 2.808579 2.865703 3.205787 2.411573 1.207591 9 O 4.355224 3.681623 4.043528 2.362178 1.342446 10 H 2.099092 1.096656 2.059863 2.125335 3.442431 11 H 2.263225 1.927992 0.967743 3.107347 3.463351 12 H 2.851742 2.159668 3.345474 1.091397 2.111226 13 H 3.479004 2.143104 2.614600 1.088384 2.134104 14 H 1.886512 3.222376 4.279075 3.803155 4.077870 15 H 4.855704 4.390313 4.652901 3.202283 1.888029 6 7 8 9 10 6 O 0.000000 7 O 2.248999 0.000000 8 O 3.247871 3.217427 0.000000 9 O 5.122790 4.569232 2.242368 0.000000 10 H 2.986782 2.659997 3.907119 4.468820 0.000000 11 H 2.080050 3.584485 3.315025 4.608282 2.601909 12 H 4.015094 2.665879 2.966149 2.758904 2.405445 13 H 4.421878 3.902944 3.203818 2.486714 2.473084 14 H 2.332007 0.969055 3.690519 5.289357 3.511314 15 H 5.484811 5.059905 2.309287 0.969332 5.270385 11 12 13 14 15 11 H 0.000000 12 H 3.982784 0.000000 13 H 3.501659 1.750108 0.000000 14 H 4.092399 3.589138 4.841505 0.000000 15 H 5.083742 3.586800 3.422197 5.660669 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.480896 -0.307841 0.051146 2 6 0 0.626134 0.828768 0.590076 3 8 0 0.587826 1.879445 -0.351074 4 6 0 -0.788302 0.417426 0.978190 5 6 0 -1.544254 -0.236696 -0.148553 6 8 0 2.155158 -0.201851 -0.945372 7 8 0 1.460803 -1.387057 0.835401 8 8 0 -1.036977 -0.780705 -1.099869 9 8 0 -2.872322 -0.176331 0.037872 10 1 0 1.130045 1.166270 1.503761 11 1 0 1.215639 1.650909 -1.051181 12 1 0 -0.762269 -0.286443 1.811880 13 1 0 -1.333128 1.294152 1.323293 14 1 0 2.052794 -2.057783 0.462923 15 1 0 -3.305818 -0.645063 -0.691495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6223862 1.1963246 1.0718446 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6899194187 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.6678129319 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.480896 -0.307841 0.051146 2 C 2 1.9255 1.100 0.626134 0.828768 0.590076 3 O 3 1.7500 1.100 0.587826 1.879445 -0.351074 4 C 4 1.9255 1.100 -0.788302 0.417426 0.978190 5 C 5 1.9255 1.100 -1.544254 -0.236696 -0.148553 6 O 6 1.7500 1.100 2.155158 -0.201851 -0.945372 7 O 7 1.7500 1.100 1.460803 -1.387057 0.835401 8 O 8 1.7500 1.100 -1.036977 -0.780705 -1.099869 9 O 9 1.7500 1.100 -2.872322 -0.176331 0.037872 10 H 10 1.4430 1.100 1.130045 1.166270 1.503761 11 H 11 1.4430 1.100 1.215639 1.650909 -1.051181 12 H 12 1.4430 1.100 -0.762269 -0.286443 1.811880 13 H 13 1.4430 1.100 -1.333128 1.294152 1.323293 14 H 14 1.4430 1.100 2.052794 -2.057783 0.462923 15 H 15 1.4430 1.100 -3.305818 -0.645063 -0.691495 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8873 LenP2D= 20274. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.33D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000324 -0.000462 -0.000810 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5346675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1310 444. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1226 411. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459036542 A.U. after 16 cycles NFock= 16 Conv=0.38D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8873 LenP2D= 20274. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000060851 0.000194657 -0.000031794 2 6 0.000043458 -0.000063167 -0.000010005 3 8 -0.000029923 0.000000410 0.000063526 4 6 0.000033387 0.000015408 0.000029345 5 6 -0.000095621 0.000098541 0.000012650 6 8 0.000072679 -0.000072244 0.000040394 7 8 0.000050571 -0.000084013 0.000027740 8 8 0.000050595 -0.000066570 -0.000040092 9 8 0.000059063 -0.000013487 -0.000038761 10 1 -0.000031958 -0.000015888 -0.000032716 11 1 0.000008091 0.000049340 -0.000030323 12 1 -0.000034607 -0.000026724 0.000001265 13 1 -0.000001651 -0.000019095 -0.000020499 14 1 -0.000050371 0.000003251 -0.000013019 15 1 -0.000012862 -0.000000419 0.000042287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194657 RMS 0.000052529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107239 RMS 0.000031933 Search for a local minimum. Step number 10 out of a maximum of 73 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 3 2 4 5 6 7 8 9 10 DE= -1.99D-06 DEPred=-1.90D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 6.5261D-01 8.4344D-02 Trust test= 1.05D+00 RLast= 2.81D-02 DXMaxT set to 3.88D-01 ITU= 1 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00145 0.00478 0.00734 0.01009 0.02352 Eigenvalues --- 0.02369 0.03978 0.04747 0.05130 0.05156 Eigenvalues --- 0.05550 0.06402 0.08150 0.09535 0.13183 Eigenvalues --- 0.15367 0.16056 0.17064 0.19073 0.20107 Eigenvalues --- 0.22604 0.24087 0.24836 0.25240 0.26921 Eigenvalues --- 0.29888 0.31914 0.33398 0.34093 0.34195 Eigenvalues --- 0.35210 0.38301 0.51039 0.51478 0.52247 Eigenvalues --- 0.52529 0.55606 0.88222 0.95513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.80685583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30394 -0.09673 -0.28312 0.05307 0.06341 RFO-DIIS coefs: -0.02189 -0.01868 Iteration 1 RMS(Cart)= 0.00151315 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87396 -0.00002 -0.00049 0.00034 -0.00014 2.87382 R2 2.28251 -0.00011 -0.00030 0.00012 -0.00018 2.28233 R3 2.52133 0.00008 0.00041 -0.00015 0.00026 2.52159 R4 2.66656 0.00004 0.00071 -0.00046 0.00025 2.66681 R5 2.87863 -0.00001 0.00024 -0.00015 0.00009 2.87872 R6 2.07238 0.00003 -0.00024 0.00024 -0.00001 2.07237 R7 1.82877 0.00003 -0.00021 0.00021 -0.00001 1.82876 R8 2.84646 -0.00001 0.00006 -0.00006 -0.00000 2.84646 R9 2.06244 0.00003 -0.00010 0.00016 0.00006 2.06250 R10 2.05675 -0.00000 -0.00017 0.00012 -0.00005 2.05670 R11 2.28202 -0.00008 -0.00029 0.00014 -0.00015 2.28187 R12 2.53686 0.00003 0.00035 -0.00020 0.00016 2.53701 R13 1.83125 0.00005 -0.00032 0.00035 0.00003 1.83128 R14 1.83177 0.00005 -0.00027 0.00030 0.00003 1.83180 A1 2.14186 0.00001 0.00046 -0.00024 0.00021 2.14207 A2 1.96899 -0.00007 -0.00031 0.00003 -0.00028 1.96871 A3 2.17043 0.00006 -0.00013 0.00021 0.00007 2.17050 A4 1.91281 0.00001 0.00012 -0.00014 -0.00002 1.91279 A5 1.99362 -0.00001 0.00047 -0.00049 -0.00002 1.99361 A6 1.84106 -0.00001 0.00071 -0.00055 0.00016 1.84122 A7 1.92388 -0.00002 -0.00016 -0.00008 -0.00025 1.92362 A8 1.91666 0.00002 -0.00056 0.00060 0.00004 1.91670 A9 1.87285 0.00003 -0.00060 0.00072 0.00012 1.87297 A10 1.86405 0.00007 -0.00003 0.00025 0.00022 1.86426 A11 1.97434 -0.00006 -0.00009 -0.00017 -0.00027 1.97407 A12 1.92477 0.00002 -0.00036 0.00030 -0.00005 1.92471 A13 1.90506 0.00000 -0.00013 0.00006 -0.00007 1.90499 A14 1.87896 0.00001 0.00006 -0.00013 -0.00007 1.87888 A15 1.91322 0.00004 0.00039 -0.00006 0.00033 1.91355 A16 1.86423 -0.00000 0.00015 0.00000 0.00015 1.86438 A17 2.18229 -0.00003 0.00017 -0.00024 -0.00007 2.18222 A18 1.95313 -0.00002 -0.00014 0.00007 -0.00007 1.95306 A19 2.14746 0.00004 -0.00001 0.00015 0.00014 2.14760 A20 1.90151 0.00001 0.00003 0.00010 0.00013 1.90164 A21 1.89250 0.00001 0.00002 0.00004 0.00006 1.89256 D1 0.16574 0.00001 -0.00130 0.00022 -0.00108 0.16466 D2 2.33417 -0.00003 -0.00108 -0.00036 -0.00144 2.33273 D3 -1.89666 -0.00001 -0.00109 -0.00011 -0.00120 -1.89786 D4 -3.03960 0.00001 -0.00119 0.00020 -0.00099 -3.04059 D5 -0.87117 -0.00002 -0.00097 -0.00038 -0.00135 -0.87252 D6 1.18119 -0.00000 -0.00099 -0.00012 -0.00111 1.18008 D7 -3.09634 0.00001 -0.00153 0.00145 -0.00008 -3.09642 D8 -0.01972 0.00001 -0.00140 0.00142 0.00002 -0.01970 D9 -0.12862 -0.00002 0.00060 -0.00081 -0.00020 -0.12883 D10 -2.33718 -0.00000 0.00003 -0.00001 0.00001 -2.33717 D11 1.88615 -0.00003 0.00121 -0.00121 -0.00000 1.88614 D12 -0.97781 0.00001 -0.00032 -0.00005 -0.00036 -0.97817 D13 1.12744 -0.00001 -0.00056 -0.00011 -0.00067 1.12677 D14 -3.11284 0.00000 -0.00066 0.00010 -0.00056 -3.11340 D15 1.18469 -0.00001 0.00007 -0.00066 -0.00060 1.18409 D16 -2.99325 -0.00002 -0.00018 -0.00073 -0.00091 -2.99416 D17 -0.95035 -0.00001 -0.00028 -0.00051 -0.00079 -0.95114 D18 -3.01186 0.00001 -0.00107 0.00044 -0.00062 -3.01249 D19 -0.90661 -0.00000 -0.00131 0.00038 -0.00094 -0.90755 D20 1.13629 0.00001 -0.00141 0.00059 -0.00082 1.13547 D21 0.39668 0.00002 0.00191 0.00121 0.00313 0.39981 D22 -2.77092 0.00001 0.00249 0.00044 0.00293 -2.76799 D23 -1.73441 0.00003 0.00238 0.00103 0.00341 -1.73100 D24 1.38117 0.00002 0.00296 0.00026 0.00322 1.38439 D25 2.52715 0.00001 0.00197 0.00113 0.00310 2.53025 D26 -0.64045 -0.00000 0.00254 0.00036 0.00290 -0.63755 D27 -3.09684 0.00001 -0.00068 0.00100 0.00032 -3.09652 D28 0.01935 0.00000 -0.00012 0.00024 0.00012 0.01947 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004728 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-2.865101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005319 0.021509 -0.015592 2 6 0 1.525532 -0.018422 -0.007349 3 8 0 2.033557 1.298179 -0.007357 4 6 0 2.123689 -0.813448 1.146231 5 6 0 1.665756 -0.330121 2.497369 6 8 0 -0.620267 1.040202 -0.187608 7 8 0 -0.544374 -1.188077 0.108010 8 8 0 0.650523 0.290059 2.704176 9 8 0 2.510503 -0.698347 3.473686 10 1 0 1.810281 -0.526841 -0.936368 11 1 0 1.277890 1.889818 -0.131654 12 1 0 1.850535 -1.866737 1.061470 13 1 0 3.209404 -0.764024 1.088749 14 1 0 -1.508224 -1.102750 0.054969 15 1 0 2.148575 -0.398499 4.321468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520760 0.000000 3 O 2.396603 1.411215 0.000000 4 C 2.556262 1.523353 2.407874 0.000000 5 C 3.032436 2.527931 3.010032 1.506282 0.000000 6 O 1.207759 2.399507 2.672419 3.569935 3.783224 7 O 1.334368 2.380317 3.583365 2.887353 3.365977 8 O 2.808121 2.865863 3.206478 2.411460 1.207514 9 O 4.355365 3.681043 4.041195 2.362186 1.342529 10 H 2.099144 1.096653 2.060003 2.125461 3.442403 11 H 2.263512 1.928253 0.967740 3.107413 3.462706 12 H 2.851378 2.159692 3.345531 1.091428 2.111194 13 H 3.478907 2.143077 2.614717 1.088359 2.134323 14 H 1.886729 3.222317 4.279317 3.803332 4.078777 15 H 4.855928 4.389908 4.650878 3.202332 1.888154 6 7 8 9 10 6 O 0.000000 7 O 2.249083 0.000000 8 O 3.246542 3.217568 0.000000 9 O 5.121460 4.571639 2.242458 0.000000 10 H 2.987278 2.659391 3.907164 4.468591 0.000000 11 H 2.080378 3.584901 3.315834 4.606128 2.602162 12 H 4.014393 2.665568 2.964841 2.760341 2.405889 13 H 4.421617 3.902886 3.204461 2.486102 2.472833 14 H 2.332285 0.969072 3.690312 5.291629 3.510968 15 H 5.483439 5.062473 2.309524 0.969347 5.270271 11 12 13 14 15 11 H 0.000000 12 H 3.982860 0.000000 13 H 3.501858 1.750213 0.000000 14 H 4.093008 3.588591 4.841431 0.000000 15 H 5.081809 3.587776 3.421905 5.663140 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.481161 -0.306783 0.050629 2 6 0 0.625713 0.829058 0.589874 3 8 0 0.585654 1.879529 -0.351632 4 6 0 -0.788212 0.416469 0.978708 5 6 0 -1.543978 -0.237899 -0.148015 6 8 0 2.153746 -0.200984 -0.946927 7 8 0 1.463466 -1.385314 0.836119 8 8 0 -1.036487 -0.783739 -1.098069 9 8 0 -2.872205 -0.175532 0.037203 10 1 0 1.129784 1.167341 1.503178 11 1 0 1.213258 1.651685 -1.052147 12 1 0 -0.761060 -0.287870 1.812005 13 1 0 -1.333402 1.292650 1.324537 14 1 0 2.055679 -2.055829 0.463565 15 1 0 -3.305753 -0.644726 -0.691856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6223507 1.1963949 1.0719883 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6950543337 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.6729471973 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.481161 -0.306783 0.050629 2 C 2 1.9255 1.100 0.625713 0.829058 0.589874 3 O 3 1.7500 1.100 0.585654 1.879529 -0.351632 4 C 4 1.9255 1.100 -0.788212 0.416469 0.978708 5 C 5 1.9255 1.100 -1.543978 -0.237899 -0.148015 6 O 6 1.7500 1.100 2.153746 -0.200984 -0.946927 7 O 7 1.7500 1.100 1.463466 -1.385314 0.836119 8 O 8 1.7500 1.100 -1.036487 -0.783739 -1.098069 9 O 9 1.7500 1.100 -2.872205 -0.175532 0.037203 10 H 10 1.4430 1.100 1.129784 1.167341 1.503178 11 H 11 1.4430 1.100 1.213258 1.651685 -1.052147 12 H 12 1.4430 1.100 -0.761060 -0.287870 1.812005 13 H 13 1.4430 1.100 -1.333402 1.292650 1.324537 14 H 14 1.4430 1.100 2.055679 -2.055829 0.463565 15 H 15 1.4430 1.100 -3.305753 -0.644726 -0.691856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8873 LenP2D= 20274. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.33D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000240 -0.000152 -0.000306 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5330667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1321 589. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1297 1263. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459036974 A.U. after 15 cycles NFock= 15 Conv=0.37D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8873 LenP2D= 20274. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000070644 0.000019276 0.000005413 2 6 0.000095793 0.000025123 -0.000006654 3 8 -0.000030836 -0.000056217 0.000054928 4 6 0.000008464 0.000013962 -0.000014839 5 6 0.000033223 0.000005507 0.000027575 6 8 0.000016589 0.000009647 0.000004261 7 8 0.000049252 -0.000020964 0.000017876 8 8 -0.000015526 -0.000012702 -0.000003145 9 8 0.000011360 0.000012182 -0.000049180 10 1 -0.000032292 -0.000007755 -0.000024391 11 1 -0.000002915 0.000024952 -0.000024914 12 1 -0.000028165 -0.000010977 0.000001284 13 1 0.000001359 -0.000018406 -0.000005128 14 1 -0.000024822 0.000016532 -0.000010473 15 1 -0.000010841 -0.000000159 0.000027389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095793 RMS 0.000028880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042199 RMS 0.000015087 Search for a local minimum. Step number 11 out of a maximum of 73 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 3 2 4 5 6 7 8 9 10 11 DE= -4.32D-07 DEPred=-2.87D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.52D-03 DXMaxT set to 3.88D-01 ITU= 0 1 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00124 0.00360 0.00546 0.01064 0.02299 Eigenvalues --- 0.02371 0.03971 0.04926 0.05121 0.05175 Eigenvalues --- 0.05568 0.06230 0.08240 0.09612 0.13249 Eigenvalues --- 0.15443 0.16125 0.16821 0.19221 0.20401 Eigenvalues --- 0.23089 0.24626 0.24881 0.25495 0.26567 Eigenvalues --- 0.30178 0.31932 0.33757 0.34112 0.34220 Eigenvalues --- 0.34868 0.42451 0.51022 0.51318 0.52192 Eigenvalues --- 0.54636 0.55518 0.93362 0.96078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.21409171D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46274 -0.94371 -0.63766 0.04324 0.01780 RFO-DIIS coefs: 0.09903 -0.02377 -0.01768 Iteration 1 RMS(Cart)= 0.00268486 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87382 0.00002 -0.00036 0.00030 -0.00005 2.87377 R2 2.28233 -0.00000 -0.00054 0.00034 -0.00021 2.28213 R3 2.52159 0.00000 0.00054 -0.00022 0.00032 2.52191 R4 2.66681 -0.00004 0.00041 -0.00021 0.00020 2.66701 R5 2.87872 -0.00001 0.00009 0.00001 0.00010 2.87882 R6 2.07237 0.00002 0.00002 -0.00002 -0.00001 2.07237 R7 1.82876 0.00002 -0.00012 0.00012 0.00000 1.82876 R8 2.84646 0.00001 0.00015 -0.00010 0.00005 2.84651 R9 2.06250 0.00002 0.00012 -0.00004 0.00008 2.06258 R10 2.05670 0.00000 -0.00009 0.00002 -0.00007 2.05663 R11 2.28187 0.00001 -0.00050 0.00035 -0.00015 2.28172 R12 2.53701 -0.00002 0.00035 -0.00020 0.00015 2.53716 R13 1.83128 0.00002 -0.00010 0.00014 0.00004 1.83133 R14 1.83180 0.00003 -0.00006 0.00012 0.00007 1.83187 A1 2.14207 -0.00000 0.00073 -0.00044 0.00028 2.14235 A2 1.96871 -0.00003 -0.00092 0.00051 -0.00042 1.96830 A3 2.17050 0.00004 0.00021 -0.00007 0.00013 2.17063 A4 1.91279 0.00000 -0.00010 0.00009 -0.00001 1.91278 A5 1.99361 0.00000 0.00028 -0.00024 0.00004 1.99365 A6 1.84122 -0.00002 0.00053 -0.00053 0.00000 1.84123 A7 1.92362 -0.00002 -0.00104 0.00062 -0.00042 1.92320 A8 1.91670 0.00001 0.00035 -0.00019 0.00016 1.91686 A9 1.87297 0.00002 0.00008 0.00018 0.00026 1.87323 A10 1.86426 0.00003 0.00017 0.00009 0.00026 1.86452 A11 1.97407 -0.00002 -0.00037 0.00002 -0.00035 1.97372 A12 1.92471 0.00001 -0.00039 0.00032 -0.00007 1.92464 A13 1.90499 0.00000 -0.00024 0.00020 -0.00005 1.90495 A14 1.87888 0.00000 0.00003 -0.00016 -0.00014 1.87875 A15 1.91355 0.00001 0.00087 -0.00048 0.00039 1.91394 A16 1.86438 -0.00000 0.00015 0.00010 0.00025 1.86463 A17 2.18222 -0.00001 -0.00005 -0.00005 -0.00010 2.18212 A18 1.95306 0.00001 -0.00027 0.00026 -0.00001 1.95304 A19 2.14760 0.00001 0.00032 -0.00021 0.00011 2.14771 A20 1.90164 -0.00002 0.00037 -0.00037 -0.00000 1.90164 A21 1.89256 -0.00000 0.00029 -0.00024 0.00005 1.89261 D1 0.16466 0.00001 -0.00056 -0.00020 -0.00076 0.16391 D2 2.33273 -0.00001 -0.00181 0.00052 -0.00129 2.33144 D3 -1.89786 0.00000 -0.00121 0.00026 -0.00095 -1.89880 D4 -3.04059 0.00001 -0.00052 -0.00025 -0.00077 -3.04136 D5 -0.87252 -0.00001 -0.00177 0.00047 -0.00130 -0.87382 D6 1.18008 -0.00000 -0.00118 0.00022 -0.00096 1.17912 D7 -3.09642 0.00001 -0.00015 0.00036 0.00021 -3.09621 D8 -0.01970 0.00001 -0.00010 0.00030 0.00020 -0.01949 D9 -0.12883 -0.00001 -0.00159 0.00018 -0.00141 -0.13024 D10 -2.33717 -0.00001 -0.00114 -0.00002 -0.00116 -2.33833 D11 1.88614 -0.00002 -0.00081 -0.00051 -0.00132 1.88482 D12 -0.97817 -0.00000 -0.00080 -0.00069 -0.00148 -0.97965 D13 1.12677 -0.00001 -0.00129 -0.00065 -0.00195 1.12482 D14 -3.11340 -0.00000 -0.00148 -0.00023 -0.00171 -3.11511 D15 1.18409 -0.00001 -0.00154 -0.00025 -0.00179 1.18230 D16 -2.99416 -0.00002 -0.00204 -0.00022 -0.00226 -2.99641 D17 -0.95114 -0.00001 -0.00223 0.00021 -0.00202 -0.95316 D18 -3.01249 0.00001 -0.00167 -0.00001 -0.00168 -3.01417 D19 -0.90755 0.00000 -0.00217 0.00002 -0.00214 -0.90969 D20 1.13547 0.00001 -0.00235 0.00045 -0.00191 1.13356 D21 0.39981 0.00001 0.00534 0.00033 0.00568 0.40548 D22 -2.76799 0.00001 0.00530 0.00013 0.00543 -2.76256 D23 -1.73100 0.00002 0.00606 0.00003 0.00609 -1.72491 D24 1.38439 0.00001 0.00602 -0.00017 0.00585 1.39024 D25 2.53025 0.00001 0.00541 0.00025 0.00566 2.53591 D26 -0.63755 0.00001 0.00536 0.00005 0.00542 -0.63213 D27 -3.09652 0.00001 0.00051 0.00006 0.00057 -3.09595 D28 0.01947 0.00000 0.00046 -0.00013 0.00033 0.01981 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008067 0.001800 NO RMS Displacement 0.002685 0.001200 NO Predicted change in Energy=-3.444767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005183 0.021734 -0.015837 2 6 0 1.525353 -0.018606 -0.006840 3 8 0 2.033752 1.297960 -0.004922 4 6 0 2.122781 -0.814647 1.146489 5 6 0 1.665600 -0.330513 2.497623 6 8 0 -0.620282 1.040666 -0.186098 7 8 0 -0.544452 -1.188339 0.105045 8 8 0 0.648503 0.286230 2.705073 9 8 0 2.513458 -0.694078 3.473099 10 1 0 1.810459 -0.526104 -0.936249 11 1 0 1.278620 1.890086 -0.130161 12 1 0 1.847724 -1.867493 1.061842 13 1 0 3.208508 -0.766863 1.088526 14 1 0 -1.508304 -1.103073 0.051494 15 1 0 2.151796 -0.394459 4.321115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520732 0.000000 3 O 2.396657 1.411319 0.000000 4 C 2.556317 1.523407 2.407651 0.000000 5 C 3.032909 2.527704 3.008353 1.506308 0.000000 6 O 1.207651 2.399572 2.672625 3.569646 3.782559 7 O 1.334537 2.380103 3.583422 2.887627 3.368178 8 O 2.808410 2.866402 3.207271 2.411350 1.207432 9 O 4.356203 3.680026 4.036702 2.362262 1.342608 10 H 2.099121 1.096650 2.060204 2.125700 3.442487 11 H 2.263946 1.928521 0.967740 3.107736 3.462089 12 H 2.850530 2.159719 3.345547 1.091470 2.111147 13 H 3.478906 2.143064 2.615181 1.088322 2.134600 14 H 1.886893 3.222195 4.279521 3.803548 4.080938 15 H 4.856986 4.389179 4.646807 3.202445 1.888280 6 7 8 9 10 6 O 0.000000 7 O 2.249218 0.000000 8 O 3.246208 3.218329 0.000000 9 O 5.120488 4.575904 2.242526 0.000000 10 H 2.987641 2.658657 3.907590 4.468196 0.000000 11 H 2.080979 3.585473 3.317824 4.602848 2.602039 12 H 4.013203 2.664435 2.962576 2.763018 2.406882 13 H 4.421703 3.902510 3.205597 2.484871 2.472290 14 H 2.332520 0.969096 3.690997 5.296152 3.510373 15 H 5.482607 5.067075 2.309722 0.969382 5.270078 11 12 13 14 15 11 H 0.000000 12 H 3.982982 0.000000 13 H 3.502719 1.750380 0.000000 14 H 4.093769 3.587208 4.841155 0.000000 15 H 5.078921 3.589589 3.421251 5.668168 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.482013 -0.304900 0.049695 2 6 0 0.624876 0.829257 0.589722 3 8 0 0.581386 1.879454 -0.352094 4 6 0 -0.787966 0.413978 0.979838 5 6 0 -1.543805 -0.239922 -0.147143 6 8 0 2.152542 -0.198534 -0.949052 7 8 0 1.468017 -1.382787 0.836431 8 8 0 -1.036275 -0.788308 -1.095604 9 8 0 -2.872203 -0.174059 0.036203 10 1 0 1.129296 1.168728 1.502389 11 1 0 1.209462 1.653575 -1.052822 12 1 0 -0.758562 -0.291857 1.811847 13 1 0 -1.333895 1.288812 1.327791 14 1 0 2.061212 -2.052338 0.463647 15 1 0 -3.305955 -0.643531 -0.692602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6229479 1.1961665 1.0719908 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6874415408 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.6653349567 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.482013 -0.304900 0.049695 2 C 2 1.9255 1.100 0.624876 0.829257 0.589722 3 O 3 1.7500 1.100 0.581386 1.879454 -0.352094 4 C 4 1.9255 1.100 -0.787966 0.413978 0.979838 5 C 5 1.9255 1.100 -1.543805 -0.239922 -0.147143 6 O 6 1.7500 1.100 2.152542 -0.198534 -0.949052 7 O 7 1.7500 1.100 1.468017 -1.382787 0.836431 8 O 8 1.7500 1.100 -1.036275 -0.788308 -1.095604 9 O 9 1.7500 1.100 -2.872203 -0.174059 0.036203 10 H 10 1.4430 1.100 1.129296 1.168728 1.502389 11 H 11 1.4430 1.100 1.209462 1.653575 -1.052822 12 H 12 1.4430 1.100 -0.758562 -0.291857 1.811847 13 H 13 1.4430 1.100 -1.333895 1.288812 1.327791 14 H 14 1.4430 1.100 2.061212 -2.052338 0.463647 15 H 15 1.4430 1.100 -3.305955 -0.643531 -0.692602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.33D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000151 -0.000257 -0.000553 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5346675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1332 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1318 1267. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459037464 A.U. after 15 cycles NFock= 15 Conv=0.55D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 -0.000036470 -0.000203378 0.000055537 2 6 0.000109446 0.000119890 0.000014356 3 8 -0.000027847 -0.000090427 0.000030335 4 6 -0.000012348 0.000008582 -0.000059231 5 6 0.000161568 -0.000091141 0.000033693 6 8 -0.000041559 0.000095761 -0.000028152 7 8 0.000023657 0.000080062 -0.000000133 8 8 -0.000093175 0.000047204 0.000024454 9 8 -0.000041962 0.000033889 -0.000046563 10 1 -0.000020147 -0.000006305 -0.000011930 11 1 -0.000008435 -0.000002877 -0.000014721 12 1 -0.000017458 0.000011526 -0.000001995 13 1 0.000004537 -0.000017354 0.000010211 14 1 0.000001533 0.000016551 -0.000002960 15 1 -0.000001340 -0.000001982 -0.000002901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203378 RMS 0.000059401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109673 RMS 0.000030318 Search for a local minimum. Step number 12 out of a maximum of 73 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 3 2 4 5 6 7 8 9 10 11 12 DE= -4.90D-07 DEPred=-3.44D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.55D-02 DXMaxT set to 3.88D-01 ITU= 0 0 1 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00109 0.00271 0.00539 0.01152 0.02236 Eigenvalues --- 0.02372 0.03976 0.04890 0.05136 0.05182 Eigenvalues --- 0.05523 0.06127 0.08147 0.09648 0.13324 Eigenvalues --- 0.15529 0.16123 0.17063 0.19309 0.20743 Eigenvalues --- 0.22935 0.24440 0.25216 0.25981 0.26941 Eigenvalues --- 0.30359 0.32012 0.33724 0.34127 0.34212 Eigenvalues --- 0.34917 0.42918 0.50785 0.51296 0.52364 Eigenvalues --- 0.55426 0.56533 0.95013 1.03237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.35571420D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.24474 -1.87088 0.54504 0.08110 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00202751 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87377 0.00004 0.00007 0.00008 0.00015 2.87392 R2 2.28213 0.00010 -0.00011 0.00010 -0.00001 2.28212 R3 2.52191 -0.00009 0.00019 -0.00020 -0.00001 2.52190 R4 2.66701 -0.00010 0.00003 -0.00022 -0.00019 2.66682 R5 2.87882 -0.00003 0.00003 -0.00015 -0.00012 2.87870 R6 2.07237 0.00001 0.00003 0.00002 0.00005 2.07242 R7 1.82876 0.00001 0.00002 -0.00002 0.00000 1.82877 R8 2.84651 0.00001 0.00006 -0.00001 0.00005 2.84655 R9 2.06258 -0.00001 0.00007 -0.00005 0.00001 2.06259 R10 2.05663 0.00000 -0.00004 0.00001 -0.00003 2.05660 R11 2.28172 0.00011 -0.00007 0.00011 0.00003 2.28175 R12 2.53716 -0.00008 0.00005 -0.00013 -0.00008 2.53708 R13 1.83133 -0.00000 0.00006 -0.00003 0.00002 1.83135 R14 1.83187 0.00000 0.00008 -0.00005 0.00003 1.83190 A1 2.14235 -0.00003 0.00015 -0.00018 -0.00003 2.14232 A2 1.96830 0.00004 -0.00031 0.00029 -0.00002 1.96827 A3 2.17063 -0.00000 0.00015 -0.00012 0.00003 2.17066 A4 1.91278 -0.00000 -0.00000 -0.00001 -0.00001 1.91277 A5 1.99365 -0.00000 0.00003 -0.00008 -0.00005 1.99359 A6 1.84123 -0.00001 -0.00021 0.00006 -0.00015 1.84107 A7 1.92320 0.00000 -0.00034 0.00005 -0.00028 1.92292 A8 1.91686 0.00001 0.00026 0.00007 0.00032 1.91719 A9 1.87323 0.00000 0.00029 -0.00008 0.00021 1.87344 A10 1.86452 -0.00002 0.00028 -0.00024 0.00004 1.86456 A11 1.97372 -0.00001 -0.00026 -0.00014 -0.00040 1.97332 A12 1.92464 -0.00000 0.00002 -0.00014 -0.00012 1.92452 A13 1.90495 0.00002 -0.00001 0.00022 0.00022 1.90516 A14 1.87875 0.00000 -0.00013 -0.00000 -0.00013 1.87861 A15 1.91394 -0.00000 0.00023 0.00005 0.00028 1.91422 A16 1.86463 -0.00000 0.00018 0.00001 0.00019 1.86482 A17 2.18212 -0.00001 -0.00008 -0.00009 -0.00018 2.18194 A18 1.95304 0.00003 0.00002 0.00014 0.00016 1.95320 A19 2.14771 -0.00002 0.00006 -0.00004 0.00002 2.14773 A20 1.90164 -0.00002 -0.00011 0.00006 -0.00004 1.90160 A21 1.89261 -0.00001 0.00001 -0.00004 -0.00003 1.89259 D1 0.16391 0.00001 0.00000 0.00058 0.00058 0.16449 D2 2.33144 0.00001 -0.00042 0.00058 0.00016 2.33160 D3 -1.89880 0.00001 -0.00018 0.00047 0.00029 -1.89851 D4 -3.04136 0.00000 -0.00019 0.00036 0.00017 -3.04119 D5 -0.87382 0.00000 -0.00062 0.00037 -0.00025 -0.87407 D6 1.17912 -0.00000 -0.00038 0.00026 -0.00012 1.17900 D7 -3.09621 0.00001 0.00058 0.00010 0.00068 -3.09552 D8 -0.01949 -0.00000 0.00038 -0.00012 0.00027 -0.01923 D9 -0.13024 -0.00001 -0.00240 0.00001 -0.00239 -0.13263 D10 -2.33833 -0.00000 -0.00219 0.00008 -0.00211 -2.34044 D11 1.88482 -0.00001 -0.00251 0.00011 -0.00240 1.88242 D12 -0.97965 -0.00000 -0.00145 0.00038 -0.00107 -0.98072 D13 1.12482 -0.00001 -0.00178 0.00018 -0.00160 1.12323 D14 -3.11511 -0.00000 -0.00155 0.00025 -0.00131 -3.11642 D15 1.18230 -0.00001 -0.00169 0.00035 -0.00134 1.18095 D16 -2.99641 -0.00001 -0.00202 0.00015 -0.00187 -2.99828 D17 -0.95316 -0.00000 -0.00180 0.00022 -0.00158 -0.95474 D18 -3.01417 0.00001 -0.00140 0.00041 -0.00099 -3.01515 D19 -0.90969 0.00000 -0.00173 0.00021 -0.00151 -0.91121 D20 1.13356 0.00001 -0.00151 0.00028 -0.00123 1.13233 D21 0.40548 0.00000 0.00456 -0.00003 0.00452 0.41000 D22 -2.76256 0.00000 0.00433 0.00016 0.00449 -2.75806 D23 -1.72491 0.00001 0.00479 0.00023 0.00503 -1.71988 D24 1.39024 0.00001 0.00457 0.00043 0.00500 1.39523 D25 2.53591 0.00001 0.00453 0.00020 0.00473 2.54064 D26 -0.63213 0.00001 0.00431 0.00039 0.00470 -0.62743 D27 -3.09595 -0.00000 0.00056 -0.00021 0.00036 -3.09559 D28 0.01981 0.00000 0.00034 -0.00001 0.00032 0.02013 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006666 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-1.546968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005143 0.021860 -0.015768 2 6 0 1.525388 -0.018595 -0.006314 3 8 0 2.033825 1.297846 -0.002619 4 6 0 2.122290 -0.815582 1.146548 5 6 0 1.665468 -0.331119 2.497712 6 8 0 -0.620160 1.040961 -0.185580 7 8 0 -0.544584 -1.188310 0.103666 8 8 0 0.646668 0.282702 2.705578 9 8 0 2.515651 -0.690677 3.472591 10 1 0 1.810606 -0.525276 -0.936165 11 1 0 1.279074 1.890095 -0.129580 12 1 0 1.845747 -1.868033 1.061736 13 1 0 3.208052 -0.769098 1.088447 14 1 0 -1.508394 -1.102977 0.049262 15 1 0 2.153926 -0.391296 4.320685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520812 0.000000 3 O 2.396636 1.411219 0.000000 4 C 2.556286 1.523342 2.407279 0.000000 5 C 3.032961 2.527338 3.006804 1.506332 0.000000 6 O 1.207645 2.399618 2.672658 3.569642 3.782426 7 O 1.334532 2.380150 3.583359 2.887689 3.369060 8 O 2.808082 2.866581 3.207656 2.411279 1.207451 9 O 4.356491 3.679007 4.032799 2.362374 1.342566 10 H 2.099091 1.096676 2.060367 2.125822 3.442423 11 H 2.264102 1.928461 0.967743 3.108087 3.462045 12 H 2.849655 2.159580 3.345298 1.091477 2.111074 13 H 3.479013 2.143155 2.615625 1.088308 2.134811 14 H 1.886871 3.222236 4.279482 3.803748 4.082165 15 H 4.857242 4.388267 4.643123 3.202525 1.888239 6 7 8 9 10 6 O 0.000000 7 O 2.249227 0.000000 8 O 3.246321 3.217593 0.000000 9 O 5.119970 4.578464 2.242515 0.000000 10 H 2.987490 2.658530 3.907669 4.467838 0.000000 11 H 2.081167 3.585625 3.319906 4.600559 2.601370 12 H 4.012324 2.663383 2.960688 2.765350 2.407455 13 H 4.422065 3.902282 3.206569 2.483891 2.472116 14 H 2.332505 0.969109 3.690585 5.299256 3.510066 15 H 5.482092 5.069560 2.309691 0.969400 5.269753 11 12 13 14 15 11 H 0.000000 12 H 3.982949 0.000000 13 H 3.503691 1.750499 0.000000 14 H 4.093952 3.586179 4.841099 0.000000 15 H 5.076906 3.591167 3.420713 5.671343 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.482441 -0.303548 0.049145 2 6 0 0.624069 0.829645 0.589458 3 8 0 0.577990 1.879166 -0.352837 4 6 0 -0.787833 0.412463 0.980692 5 6 0 -1.543576 -0.241492 -0.146353 6 8 0 2.152208 -0.196478 -0.950033 7 8 0 1.470740 -1.381074 0.836404 8 8 0 -1.035754 -0.792279 -1.093289 9 8 0 -2.872061 -0.172715 0.034980 10 1 0 1.128881 1.170094 1.501576 11 1 0 1.207287 1.654948 -1.053007 12 1 0 -0.756609 -0.294317 1.811842 13 1 0 -1.334542 1.286229 1.330059 14 1 0 2.065076 -2.049676 0.463701 15 1 0 -3.305678 -0.642653 -0.693630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6237295 1.1962113 1.0720368 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7006821562 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.6785748879 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.482441 -0.303548 0.049145 2 C 2 1.9255 1.100 0.624069 0.829645 0.589458 3 O 3 1.7500 1.100 0.577990 1.879166 -0.352837 4 C 4 1.9255 1.100 -0.787833 0.412463 0.980692 5 C 5 1.9255 1.100 -1.543576 -0.241492 -0.146353 6 O 6 1.7500 1.100 2.152208 -0.196478 -0.950033 7 O 7 1.7500 1.100 1.470740 -1.381074 0.836404 8 O 8 1.7500 1.100 -1.035754 -0.792279 -1.093289 9 O 9 1.7500 1.100 -2.872061 -0.172715 0.034980 10 H 10 1.4430 1.100 1.128881 1.170094 1.501576 11 H 11 1.4430 1.100 1.207287 1.654948 -1.053007 12 H 12 1.4430 1.100 -0.756609 -0.294317 1.811842 13 H 13 1.4430 1.100 -1.334542 1.286229 1.330059 14 H 14 1.4430 1.100 2.065076 -2.049676 0.463701 15 H 15 1.4430 1.100 -3.305678 -0.642653 -0.693630 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.34D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000183 -0.000131 -0.000408 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5346675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1319 1274. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1313 264. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459037782 A.U. after 15 cycles NFock= 15 Conv=0.44D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000001018 -0.000223052 0.000031022 2 6 0.000041264 0.000087329 0.000017176 3 8 -0.000007858 -0.000036224 0.000001087 4 6 -0.000008147 -0.000014417 -0.000039693 5 6 0.000151148 -0.000080026 0.000022724 6 8 -0.000045915 0.000104523 -0.000023437 7 8 0.000000229 0.000086009 -0.000008647 8 8 -0.000077432 0.000041390 0.000026557 9 8 -0.000047051 0.000024681 -0.000020819 10 1 -0.000009354 0.000001519 -0.000001311 11 1 -0.000005575 -0.000001114 -0.000007518 12 1 -0.000008922 0.000010110 -0.000003105 13 1 -0.000003989 -0.000010510 0.000010927 14 1 0.000013086 0.000012375 0.000007239 15 1 0.000007499 -0.000002594 -0.000012201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223052 RMS 0.000053179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112503 RMS 0.000026611 Search for a local minimum. Step number 13 out of a maximum of 73 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -3.18D-07 DEPred=-1.55D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.31D-02 DXMaxT set to 3.88D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00081 0.00228 0.00549 0.01187 0.02277 Eigenvalues --- 0.02371 0.03977 0.04802 0.05140 0.05187 Eigenvalues --- 0.05575 0.06305 0.08140 0.09655 0.13385 Eigenvalues --- 0.15552 0.16125 0.17238 0.19459 0.20938 Eigenvalues --- 0.23136 0.23541 0.25237 0.25618 0.27971 Eigenvalues --- 0.30243 0.32010 0.33689 0.34119 0.34189 Eigenvalues --- 0.35786 0.40661 0.50842 0.51315 0.52484 Eigenvalues --- 0.55089 0.56511 0.95333 0.98819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.34817189D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39431 0.32203 -1.31964 0.60329 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00179686 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87392 0.00002 0.00011 0.00001 0.00012 2.87404 R2 2.28212 0.00011 -0.00004 0.00011 0.00007 2.28219 R3 2.52190 -0.00009 0.00007 -0.00017 -0.00011 2.52179 R4 2.66682 -0.00004 -0.00009 -0.00006 -0.00015 2.66667 R5 2.87870 0.00001 -0.00003 -0.00001 -0.00004 2.87866 R6 2.07242 -0.00000 0.00002 0.00002 0.00004 2.07246 R7 1.82877 0.00001 0.00001 0.00002 0.00003 1.82880 R8 2.84655 0.00001 0.00006 -0.00000 0.00005 2.84661 R9 2.06259 -0.00001 0.00003 -0.00002 0.00001 2.06260 R10 2.05660 -0.00000 -0.00003 -0.00000 -0.00003 2.05657 R11 2.28175 0.00009 -0.00001 0.00009 0.00008 2.28183 R12 2.53708 -0.00006 -0.00002 -0.00010 -0.00012 2.53696 R13 1.83135 -0.00002 0.00002 -0.00001 0.00001 1.83136 R14 1.83190 -0.00001 0.00004 -0.00002 0.00002 1.83192 A1 2.14232 -0.00004 0.00006 -0.00021 -0.00015 2.14217 A2 1.96827 0.00005 -0.00014 0.00026 0.00012 1.96840 A3 2.17066 -0.00001 0.00006 -0.00005 0.00002 2.17068 A4 1.91277 -0.00001 0.00000 -0.00001 -0.00001 1.91277 A5 1.99359 0.00001 0.00002 -0.00003 -0.00001 1.99358 A6 1.84107 -0.00000 -0.00015 -0.00003 -0.00019 1.84089 A7 1.92292 0.00001 -0.00026 0.00016 -0.00010 1.92282 A8 1.91719 -0.00000 0.00022 -0.00001 0.00021 1.91740 A9 1.87344 -0.00001 0.00020 -0.00009 0.00011 1.87355 A10 1.86456 -0.00001 0.00007 -0.00002 0.00005 1.86461 A11 1.97332 0.00002 -0.00025 -0.00002 -0.00026 1.97306 A12 1.92452 -0.00001 -0.00007 -0.00006 -0.00012 1.92440 A13 1.90516 0.00001 0.00009 0.00011 0.00020 1.90536 A14 1.87861 -0.00000 -0.00011 0.00001 -0.00010 1.87852 A15 1.91422 -0.00002 0.00019 -0.00004 0.00015 1.91436 A16 1.86482 0.00000 0.00016 -0.00000 0.00016 1.86498 A17 2.18194 -0.00001 -0.00010 -0.00008 -0.00018 2.18176 A18 1.95320 0.00003 0.00010 0.00012 0.00022 1.95342 A19 2.14773 -0.00003 0.00000 -0.00004 -0.00004 2.14769 A20 1.90160 -0.00001 -0.00010 0.00004 -0.00005 1.90155 A21 1.89259 -0.00001 -0.00001 -0.00001 -0.00003 1.89256 D1 0.16449 -0.00000 0.00034 0.00002 0.00035 0.16484 D2 2.33160 0.00001 0.00001 0.00020 0.00021 2.33181 D3 -1.89851 0.00000 0.00016 0.00005 0.00021 -1.89830 D4 -3.04119 -0.00001 0.00011 0.00002 0.00013 -3.04106 D5 -0.87407 0.00001 -0.00022 0.00020 -0.00001 -0.87409 D6 1.17900 0.00000 -0.00007 0.00005 -0.00001 1.17898 D7 -3.09552 -0.00000 0.00047 -0.00013 0.00033 -3.09519 D8 -0.01923 -0.00000 0.00024 -0.00014 0.00010 -0.01913 D9 -0.13263 0.00000 -0.00183 0.00016 -0.00167 -0.13430 D10 -2.34044 -0.00001 -0.00167 0.00009 -0.00158 -2.34202 D11 1.88242 -0.00001 -0.00189 0.00011 -0.00178 1.88065 D12 -0.98072 -0.00001 -0.00126 -0.00004 -0.00130 -0.98202 D13 1.12323 -0.00001 -0.00162 -0.00007 -0.00169 1.12153 D14 -3.11642 -0.00000 -0.00141 -0.00005 -0.00145 -3.11787 D15 1.18095 -0.00000 -0.00145 0.00005 -0.00140 1.17956 D16 -2.99828 -0.00000 -0.00180 0.00002 -0.00179 -3.00007 D17 -0.95474 0.00000 -0.00159 0.00004 -0.00155 -0.95629 D18 -3.01515 -0.00000 -0.00122 0.00008 -0.00113 -3.01629 D19 -0.91121 0.00000 -0.00157 0.00004 -0.00152 -0.91273 D20 1.13233 0.00000 -0.00136 0.00007 -0.00129 1.13105 D21 0.41000 0.00000 0.00396 -0.00002 0.00394 0.41395 D22 -2.75806 0.00000 0.00390 -0.00000 0.00389 -2.75417 D23 -1.71988 0.00000 0.00428 0.00005 0.00433 -1.71555 D24 1.39523 0.00000 0.00422 0.00007 0.00429 1.39952 D25 2.54064 0.00001 0.00405 0.00007 0.00412 2.54476 D26 -0.62743 0.00001 0.00398 0.00009 0.00408 -0.62335 D27 -3.09559 -0.00000 0.00036 -0.00017 0.00019 -3.09541 D28 0.02013 -0.00000 0.00029 -0.00015 0.00014 0.02027 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005484 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-1.134858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005093 0.021855 -0.015927 2 6 0 1.525401 -0.018545 -0.005821 3 8 0 2.033741 1.297846 -0.000651 4 6 0 2.121792 -0.816427 1.146658 5 6 0 1.665500 -0.331638 2.497914 6 8 0 -0.620038 1.041155 -0.185430 7 8 0 -0.544761 -1.188318 0.102257 8 8 0 0.645315 0.279800 2.706250 9 8 0 2.517655 -0.687828 3.472222 10 1 0 1.810867 -0.524495 -0.936019 11 1 0 1.279236 1.890148 -0.128924 12 1 0 1.843833 -1.868499 1.061703 13 1 0 3.207583 -0.771211 1.088420 14 1 0 -1.508526 -1.102851 0.047169 15 1 0 2.156009 -0.388490 4.320378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520878 0.000000 3 O 2.396622 1.411141 0.000000 4 C 2.556312 1.523321 2.407118 0.000000 5 C 3.033365 2.527122 3.005602 1.506359 0.000000 6 O 1.207681 2.399610 2.672560 3.569692 3.782668 7 O 1.334476 2.380257 3.583333 2.887834 3.370212 8 O 2.808321 2.866861 3.208030 2.411230 1.207493 9 O 4.357040 3.678219 4.029630 2.362518 1.342503 10 H 2.099021 1.096697 2.060464 2.125898 3.442415 11 H 2.264228 1.928434 0.967757 3.108465 3.462053 12 H 2.848804 2.159476 3.345205 1.091483 2.111030 13 H 3.479148 2.143270 2.616290 1.088291 2.134928 14 H 1.886793 3.222303 4.279402 3.803962 4.083548 15 H 4.857815 4.387543 4.640040 3.202624 1.888175 6 7 8 9 10 6 O 0.000000 7 O 2.249218 0.000000 8 O 3.246936 3.217520 0.000000 9 O 5.119854 4.580998 2.242470 0.000000 10 H 2.987297 2.658507 3.907880 4.467529 0.000000 11 H 2.081159 3.585717 3.321639 4.598683 2.600872 12 H 4.011494 2.662435 2.959083 2.767422 2.407971 13 H 4.422447 3.902125 3.207369 2.483035 2.471849 14 H 2.332439 0.969114 3.690727 5.302203 3.509918 15 H 5.482028 5.072123 2.309593 0.969412 5.269472 11 12 13 14 15 11 H 0.000000 12 H 3.982937 0.000000 13 H 3.504750 1.750591 0.000000 14 H 4.093979 3.585220 4.841060 0.000000 15 H 5.075156 3.592610 3.420210 5.674455 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.482967 -0.302403 0.048695 2 6 0 0.623379 0.829801 0.589336 3 8 0 0.575160 1.878922 -0.353182 4 6 0 -0.787694 0.410797 0.981530 5 6 0 -1.543576 -0.242763 -0.145686 6 8 0 2.152089 -0.194398 -0.950856 7 8 0 1.473317 -1.379804 0.836057 8 8 0 -1.035653 -0.795303 -1.091600 9 8 0 -2.872083 -0.171557 0.034073 10 1 0 1.128462 1.170983 1.501054 11 1 0 1.205372 1.656147 -1.053008 12 1 0 -0.754783 -0.297084 1.811685 13 1 0 -1.335064 1.283489 1.332486 14 1 0 2.068584 -2.047472 0.463151 15 1 0 -3.305659 -0.641531 -0.694555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6245152 1.1960615 1.0719566 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7000357172 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.6779289017 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.482967 -0.302403 0.048695 2 C 2 1.9255 1.100 0.623379 0.829801 0.589336 3 O 3 1.7500 1.100 0.575160 1.878922 -0.353182 4 C 4 1.9255 1.100 -0.787694 0.410797 0.981530 5 C 5 1.9255 1.100 -1.543576 -0.242763 -0.145686 6 O 6 1.7500 1.100 2.152089 -0.194398 -0.950856 7 O 7 1.7500 1.100 1.473317 -1.379804 0.836057 8 O 8 1.7500 1.100 -1.035653 -0.795303 -1.091600 9 O 9 1.7500 1.100 -2.872083 -0.171557 0.034073 10 H 10 1.4430 1.100 1.128462 1.170983 1.501054 11 H 11 1.4430 1.100 1.205372 1.656147 -1.053008 12 H 12 1.4430 1.100 -0.754783 -0.297084 1.811685 13 H 13 1.4430 1.100 -1.335064 1.283489 1.332486 14 H 14 1.4430 1.100 2.068584 -2.047472 0.463151 15 H 15 1.4430 1.100 -3.305659 -0.641531 -0.694555 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.34D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000037 -0.000130 -0.000349 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1223 206. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 1297 1124. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459037957 A.U. after 15 cycles NFock= 15 Conv=0.35D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-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 0.000023133 -0.000155173 0.000018574 2 6 -0.000016752 0.000044787 0.000010450 3 8 0.000007410 0.000000741 -0.000012197 4 6 0.000001450 -0.000017229 -0.000016503 5 6 0.000085136 -0.000048443 0.000008904 6 8 -0.000035574 0.000071106 -0.000013403 7 8 -0.000015115 0.000068922 -0.000010329 8 8 -0.000042150 0.000024601 0.000015152 9 8 -0.000030602 0.000010110 -0.000001099 10 1 0.000002661 0.000004855 0.000006921 11 1 0.000000760 -0.000010722 0.000000273 12 1 -0.000002615 0.000009716 -0.000004985 13 1 -0.000005818 -0.000005428 0.000004631 14 1 0.000015853 0.000006306 0.000011608 15 1 0.000012223 -0.000004149 -0.000017996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155173 RMS 0.000034757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077557 RMS 0.000017683 Search for a local minimum. Step number 14 out of a maximum of 73 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.75D-07 DEPred=-1.13D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.14D-02 DXMaxT set to 3.88D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00082 0.00228 0.00546 0.01208 0.02364 Eigenvalues --- 0.02375 0.03965 0.04730 0.05145 0.05188 Eigenvalues --- 0.05613 0.06592 0.08226 0.09588 0.13314 Eigenvalues --- 0.15518 0.16131 0.17257 0.19420 0.20530 Eigenvalues --- 0.21877 0.23143 0.25162 0.25321 0.27578 Eigenvalues --- 0.30434 0.31945 0.33682 0.34137 0.34191 Eigenvalues --- 0.36209 0.39706 0.50845 0.51337 0.52601 Eigenvalues --- 0.54131 0.55810 0.88161 0.95599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.39953567D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12570 -0.12570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021985 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87404 0.00000 0.00002 0.00002 0.00003 2.87408 R2 2.28219 0.00008 0.00001 0.00009 0.00010 2.28228 R3 2.52179 -0.00006 -0.00001 -0.00014 -0.00015 2.52165 R4 2.66667 -0.00001 -0.00002 -0.00006 -0.00008 2.66660 R5 2.87866 0.00001 -0.00000 0.00000 -0.00000 2.87866 R6 2.07246 -0.00001 0.00001 0.00001 0.00001 2.07247 R7 1.82880 -0.00001 0.00000 0.00001 0.00001 1.82880 R8 2.84661 0.00000 0.00001 -0.00000 0.00001 2.84661 R9 2.06260 -0.00001 0.00000 -0.00001 -0.00001 2.06259 R10 2.05657 -0.00001 -0.00000 -0.00000 -0.00001 2.05656 R11 2.28183 0.00005 0.00001 0.00006 0.00007 2.28190 R12 2.53696 -0.00003 -0.00001 -0.00007 -0.00009 2.53687 R13 1.83136 -0.00002 0.00000 -0.00001 -0.00001 1.83135 R14 1.83192 -0.00002 0.00000 -0.00001 -0.00001 1.83191 A1 2.14217 -0.00003 -0.00002 -0.00013 -0.00015 2.14202 A2 1.96840 0.00004 0.00002 0.00015 0.00017 1.96856 A3 2.17068 -0.00001 0.00000 -0.00002 -0.00002 2.17066 A4 1.91277 -0.00000 -0.00000 0.00001 0.00001 1.91277 A5 1.99358 0.00000 -0.00000 0.00000 0.00000 1.99358 A6 1.84089 0.00000 -0.00002 -0.00003 -0.00005 1.84083 A7 1.92282 0.00001 -0.00001 0.00010 0.00009 1.92292 A8 1.91740 -0.00001 0.00003 -0.00003 0.00000 1.91740 A9 1.87355 -0.00001 0.00001 -0.00007 -0.00005 1.87350 A10 1.86461 -0.00002 0.00001 -0.00007 -0.00006 1.86455 A11 1.97306 0.00001 -0.00003 0.00002 -0.00001 1.97305 A12 1.92440 -0.00001 -0.00002 -0.00003 -0.00005 1.92435 A13 1.90536 0.00000 0.00003 0.00005 0.00008 1.90544 A14 1.87852 -0.00000 -0.00001 0.00001 0.00000 1.87852 A15 1.91436 -0.00001 0.00002 -0.00005 -0.00003 1.91433 A16 1.86498 0.00000 0.00002 -0.00001 0.00001 1.86499 A17 2.18176 -0.00000 -0.00002 -0.00004 -0.00006 2.18170 A18 1.95342 0.00002 0.00003 0.00007 0.00010 1.95352 A19 2.14769 -0.00001 -0.00001 -0.00003 -0.00004 2.14765 A20 1.90155 -0.00000 -0.00001 -0.00002 -0.00002 1.90152 A21 1.89256 -0.00000 -0.00000 -0.00002 -0.00002 1.89254 D1 0.16484 -0.00001 0.00004 0.00018 0.00022 0.16506 D2 2.33181 0.00001 0.00003 0.00032 0.00035 2.33216 D3 -1.89830 0.00000 0.00003 0.00022 0.00025 -1.89806 D4 -3.04106 -0.00000 0.00002 0.00016 0.00018 -3.04088 D5 -0.87409 0.00001 -0.00000 0.00030 0.00030 -0.87378 D6 1.17898 0.00000 -0.00000 0.00021 0.00020 1.17919 D7 -3.09519 -0.00001 0.00004 -0.00010 -0.00006 -3.09525 D8 -0.01913 -0.00001 0.00001 -0.00012 -0.00011 -0.01924 D9 -0.13430 0.00000 -0.00021 -0.00008 -0.00029 -0.13459 D10 -2.34202 -0.00001 -0.00020 -0.00016 -0.00036 -2.34238 D11 1.88065 0.00000 -0.00022 -0.00013 -0.00035 1.88029 D12 -0.98202 -0.00000 -0.00016 -0.00009 -0.00025 -0.98227 D13 1.12153 -0.00000 -0.00021 -0.00008 -0.00029 1.12124 D14 -3.11787 -0.00000 -0.00018 -0.00008 -0.00026 -3.11813 D15 1.17956 0.00000 -0.00018 0.00001 -0.00017 1.17939 D16 -3.00007 0.00001 -0.00022 0.00001 -0.00021 -3.00028 D17 -0.95629 0.00000 -0.00019 0.00002 -0.00018 -0.95647 D18 -3.01629 -0.00000 -0.00014 -0.00001 -0.00015 -3.01644 D19 -0.91273 -0.00000 -0.00019 -0.00000 -0.00019 -0.91292 D20 1.13105 -0.00000 -0.00016 0.00000 -0.00016 1.13089 D21 0.41395 -0.00000 0.00050 -0.00007 0.00042 0.41437 D22 -2.75417 -0.00000 0.00049 -0.00007 0.00042 -2.75375 D23 -1.71555 0.00000 0.00054 -0.00005 0.00049 -1.71506 D24 1.39952 0.00000 0.00054 -0.00004 0.00049 1.40001 D25 2.54476 0.00000 0.00052 -0.00002 0.00049 2.54526 D26 -0.62335 0.00000 0.00051 -0.00002 0.00050 -0.62286 D27 -3.09541 -0.00000 0.00002 -0.00013 -0.00011 -3.09551 D28 0.02027 -0.00000 0.00002 -0.00013 -0.00011 0.02016 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.699775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2077 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.3345 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5233 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0967 -DE/DX = 0.0 ! ! R7 R(3,11) 0.9678 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5064 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2075 -DE/DX = 0.0001 ! ! R12 R(5,9) 1.3425 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9691 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7373 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.7808 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.3706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.5934 -DE/DX = 0.0 ! ! A5 A(1,2,4) 114.2237 -DE/DX = 0.0 ! ! A6 A(1,2,10) 105.475 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.1698 -DE/DX = 0.0 ! ! A8 A(3,2,10) 109.8588 -DE/DX = 0.0 ! ! A9 A(4,2,10) 107.3465 -DE/DX = 0.0 ! ! A10 A(2,3,11) 106.8341 -DE/DX = 0.0 ! ! A11 A(2,4,5) 113.0478 -DE/DX = 0.0 ! ! A12 A(2,4,12) 110.2598 -DE/DX = 0.0 ! ! A13 A(2,4,13) 109.1693 -DE/DX = 0.0 ! ! A14 A(5,4,12) 107.6311 -DE/DX = 0.0 ! ! A15 A(5,4,13) 109.6849 -DE/DX = 0.0 ! ! A16 A(12,4,13) 106.8555 -DE/DX = 0.0 ! ! A17 A(4,5,8) 125.0057 -DE/DX = 0.0 ! ! A18 A(4,5,9) 111.9226 -DE/DX = 0.0 ! ! A19 A(8,5,9) 123.0534 -DE/DX = 0.0 ! ! A20 A(1,7,14) 108.9506 -DE/DX = 0.0 ! ! A21 A(5,9,15) 108.4356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.4446 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 133.6029 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -108.7648 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -174.2399 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -50.0815 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 67.5508 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) -177.3413 -DE/DX = 0.0 ! ! D8 D(6,1,7,14) -1.0962 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) -7.6948 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) -134.1878 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 107.753 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) -56.2658 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) 64.2591 -DE/DX = 0.0 ! ! D14 D(1,2,4,13) -178.641 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) 67.5836 -DE/DX = 0.0 ! ! D16 D(3,2,4,12) -171.8915 -DE/DX = 0.0 ! ! D17 D(3,2,4,13) -54.7916 -DE/DX = 0.0 ! ! D18 D(10,2,4,5) -172.8206 -DE/DX = 0.0 ! ! D19 D(10,2,4,12) -52.2957 -DE/DX = 0.0 ! ! D20 D(10,2,4,13) 64.8042 -DE/DX = 0.0 ! ! D21 D(2,4,5,8) 23.7173 -DE/DX = 0.0 ! ! D22 D(2,4,5,9) -157.8023 -DE/DX = 0.0 ! ! D23 D(12,4,5,8) -98.2937 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) 80.1866 -DE/DX = 0.0 ! ! D25 D(13,4,5,8) 145.8041 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) -35.7155 -DE/DX = 0.0 ! ! D27 D(4,5,9,15) -177.3537 -DE/DX = 0.0 ! ! D28 D(8,5,9,15) 1.1612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005093 0.021855 -0.015927 2 6 0 1.525401 -0.018545 -0.005821 3 8 0 2.033741 1.297846 -0.000651 4 6 0 2.121792 -0.816427 1.146658 5 6 0 1.665500 -0.331638 2.497914 6 8 0 -0.620038 1.041155 -0.185430 7 8 0 -0.544761 -1.188318 0.102257 8 8 0 0.645315 0.279800 2.706250 9 8 0 2.517655 -0.687828 3.472222 10 1 0 1.810867 -0.524495 -0.936019 11 1 0 1.279236 1.890148 -0.128924 12 1 0 1.843833 -1.868499 1.061703 13 1 0 3.207583 -0.771211 1.088420 14 1 0 -1.508526 -1.102851 0.047169 15 1 0 2.156009 -0.388490 4.320378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520878 0.000000 3 O 2.396622 1.411141 0.000000 4 C 2.556312 1.523321 2.407118 0.000000 5 C 3.033365 2.527122 3.005602 1.506359 0.000000 6 O 1.207681 2.399610 2.672560 3.569692 3.782668 7 O 1.334476 2.380257 3.583333 2.887834 3.370212 8 O 2.808321 2.866861 3.208030 2.411230 1.207493 9 O 4.357040 3.678219 4.029630 2.362518 1.342503 10 H 2.099021 1.096697 2.060464 2.125898 3.442415 11 H 2.264228 1.928434 0.967757 3.108465 3.462053 12 H 2.848804 2.159476 3.345205 1.091483 2.111030 13 H 3.479148 2.143270 2.616290 1.088291 2.134928 14 H 1.886793 3.222303 4.279402 3.803962 4.083548 15 H 4.857815 4.387543 4.640040 3.202624 1.888175 6 7 8 9 10 6 O 0.000000 7 O 2.249218 0.000000 8 O 3.246936 3.217520 0.000000 9 O 5.119854 4.580998 2.242470 0.000000 10 H 2.987297 2.658507 3.907880 4.467529 0.000000 11 H 2.081159 3.585717 3.321639 4.598683 2.600872 12 H 4.011494 2.662435 2.959083 2.767422 2.407971 13 H 4.422447 3.902125 3.207369 2.483035 2.471849 14 H 2.332439 0.969114 3.690727 5.302203 3.509918 15 H 5.482028 5.072123 2.309593 0.969412 5.269472 11 12 13 14 15 11 H 0.000000 12 H 3.982937 0.000000 13 H 3.504750 1.750591 0.000000 14 H 4.093979 3.585220 4.841060 0.000000 15 H 5.075156 3.592610 3.420210 5.674455 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.482967 -0.302403 0.048695 2 6 0 0.623379 0.829801 0.589336 3 8 0 0.575160 1.878922 -0.353182 4 6 0 -0.787694 0.410797 0.981530 5 6 0 -1.543576 -0.242763 -0.145686 6 8 0 2.152089 -0.194398 -0.950856 7 8 0 1.473317 -1.379804 0.836057 8 8 0 -1.035653 -0.795303 -1.091600 9 8 0 -2.872083 -0.171557 0.034073 10 1 0 1.128462 1.170983 1.501054 11 1 0 1.205372 1.656147 -1.053008 12 1 0 -0.754783 -0.297084 1.811685 13 1 0 -1.335064 1.283489 1.332486 14 1 0 2.068584 -2.047472 0.463151 15 1 0 -3.305659 -0.641531 -0.694555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6245152 1.1960615 1.0719566 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19342 -19.18739 -19.14077 -19.13970 -19.13341 Alpha occ. eigenvalues -- -10.32613 -10.32298 -10.25585 -10.20190 -1.13437 Alpha occ. eigenvalues -- -1.12595 -1.05631 -1.03808 -1.03254 -0.81082 Alpha occ. eigenvalues -- -0.72262 -0.64667 -0.60596 -0.55932 -0.53521 Alpha occ. eigenvalues -- -0.51296 -0.50540 -0.48395 -0.48157 -0.45970 Alpha occ. eigenvalues -- -0.43302 -0.42497 -0.41102 -0.40172 -0.37072 Alpha occ. eigenvalues -- -0.35104 -0.34314 -0.31316 -0.30512 -0.29601 Alpha virt. eigenvalues -- -0.01845 -0.00927 0.02930 0.04257 0.05452 Alpha virt. eigenvalues -- 0.07099 0.09409 0.10705 0.14222 0.15485 Alpha virt. eigenvalues -- 0.15801 0.17855 0.18607 0.19467 0.20906 Alpha virt. eigenvalues -- 0.23192 0.24662 0.25868 0.27584 0.28668 Alpha virt. eigenvalues -- 0.30610 0.31530 0.32209 0.33252 0.34163 Alpha virt. eigenvalues -- 0.34992 0.36232 0.37729 0.38905 0.39533 Alpha virt. eigenvalues -- 0.39811 0.41153 0.42707 0.43679 0.44426 Alpha virt. eigenvalues -- 0.44834 0.46306 0.48044 0.48739 0.49501 Alpha virt. eigenvalues -- 0.50266 0.52038 0.53199 0.54522 0.56281 Alpha virt. eigenvalues -- 0.59490 0.59690 0.60085 0.63039 0.64097 Alpha virt. eigenvalues -- 0.65485 0.68746 0.69085 0.69778 0.73823 Alpha virt. eigenvalues -- 0.76343 0.78160 0.78476 0.79868 0.81410 Alpha virt. eigenvalues -- 0.82879 0.84580 0.86979 0.88201 0.90159 Alpha virt. eigenvalues -- 0.92499 0.94197 0.96075 0.97515 0.98276 Alpha virt. eigenvalues -- 1.00186 1.02064 1.03351 1.06044 1.07846 Alpha virt. eigenvalues -- 1.08243 1.10183 1.13904 1.16002 1.17622 Alpha virt. eigenvalues -- 1.19497 1.19943 1.24070 1.24188 1.26437 Alpha virt. eigenvalues -- 1.28253 1.31660 1.33550 1.36274 1.38744 Alpha virt. eigenvalues -- 1.39782 1.41767 1.45259 1.46075 1.46861 Alpha virt. eigenvalues -- 1.47611 1.48615 1.50069 1.55308 1.57542 Alpha virt. eigenvalues -- 1.59306 1.59848 1.61349 1.66471 1.69516 Alpha virt. eigenvalues -- 1.72580 1.76033 1.77559 1.82489 1.82859 Alpha virt. eigenvalues -- 1.83950 1.87527 1.88918 1.90653 1.93444 Alpha virt. eigenvalues -- 1.95762 1.97993 1.98942 1.99321 2.01822 Alpha virt. eigenvalues -- 2.02957 2.04429 2.06066 2.10062 2.12527 Alpha virt. eigenvalues -- 2.13240 2.15437 2.18292 2.22641 2.24683 Alpha virt. eigenvalues -- 2.26423 2.29103 2.33521 2.36915 2.41338 Alpha virt. eigenvalues -- 2.43237 2.45185 2.47359 2.51876 2.52272 Alpha virt. eigenvalues -- 2.57213 2.62790 2.63797 2.66401 2.67723 Alpha virt. eigenvalues -- 2.69375 2.71338 2.73529 2.75240 2.78201 Alpha virt. eigenvalues -- 2.81447 2.83421 2.83872 2.86807 2.89110 Alpha virt. eigenvalues -- 2.91021 2.92071 2.95623 2.96794 2.97906 Alpha virt. eigenvalues -- 3.01787 3.02376 3.03284 3.05690 3.07468 Alpha virt. eigenvalues -- 3.09540 3.10267 3.11233 3.13384 3.15524 Alpha virt. eigenvalues -- 3.17282 3.18107 3.20254 3.20424 3.22393 Alpha virt. eigenvalues -- 3.25056 3.26147 3.26915 3.28812 3.30942 Alpha virt. eigenvalues -- 3.32073 3.35142 3.37894 3.38329 3.40610 Alpha virt. eigenvalues -- 3.43052 3.43919 3.44776 3.46430 3.48660 Alpha virt. eigenvalues -- 3.50590 3.52045 3.53309 3.53773 3.54966 Alpha virt. eigenvalues -- 3.58237 3.58853 3.62106 3.65014 3.67206 Alpha virt. eigenvalues -- 3.67872 3.70602 3.72797 3.74833 3.76558 Alpha virt. eigenvalues -- 3.78359 3.80648 3.84339 3.85979 3.89124 Alpha virt. eigenvalues -- 3.90376 3.95366 3.96943 3.98810 3.99756 Alpha virt. eigenvalues -- 4.03078 4.03636 4.05586 4.07008 4.08439 Alpha virt. eigenvalues -- 4.11850 4.15469 4.17969 4.18317 4.20693 Alpha virt. eigenvalues -- 4.23738 4.26476 4.29907 4.31774 4.34685 Alpha virt. eigenvalues -- 4.38754 4.41734 4.43333 4.47296 4.49153 Alpha virt. eigenvalues -- 4.53213 4.58586 4.59488 4.61489 4.67774 Alpha virt. eigenvalues -- 4.71741 4.75874 4.78783 4.83233 4.84742 Alpha virt. eigenvalues -- 4.87233 4.88814 4.91047 4.95864 4.97267 Alpha virt. eigenvalues -- 5.01248 5.07821 5.11474 5.13531 5.14550 Alpha virt. eigenvalues -- 5.16973 5.20706 5.24644 5.31728 5.37460 Alpha virt. eigenvalues -- 5.39943 5.41607 5.45221 5.48386 5.49603 Alpha virt. eigenvalues -- 5.53888 5.55219 5.57238 5.61298 5.62083 Alpha virt. eigenvalues -- 5.63949 5.65713 5.72625 5.89644 5.95117 Alpha virt. eigenvalues -- 5.96730 5.97293 5.98921 6.09848 6.15363 Alpha virt. eigenvalues -- 6.16508 6.31116 6.31798 6.32071 6.35275 Alpha virt. eigenvalues -- 6.42370 6.44249 6.45104 6.45701 6.49472 Alpha virt. eigenvalues -- 6.50709 6.51871 6.56274 6.57258 6.64580 Alpha virt. eigenvalues -- 6.65652 6.65738 6.70200 6.70938 6.72407 Alpha virt. eigenvalues -- 6.77885 6.82167 6.83556 6.84655 6.85101 Alpha virt. eigenvalues -- 6.91603 6.94927 6.97214 7.08063 7.08315 Alpha virt. eigenvalues -- 7.09619 7.26853 7.27253 7.34752 7.38918 Alpha virt. eigenvalues -- 7.42060 7.46370 7.48631 7.51333 22.99646 Alpha virt. eigenvalues -- 23.24377 23.34084 23.38093 43.81122 43.87543 Alpha virt. eigenvalues -- 43.90973 43.95482 44.19236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.389382 0.351200 -0.048450 -0.013800 -0.013881 0.648548 2 C 0.351200 4.921938 0.346897 0.094056 0.003014 -0.101843 3 O -0.048450 0.346897 7.871996 -0.128170 0.053015 -0.013322 4 C -0.013800 0.094056 -0.128170 5.534091 0.128898 0.004605 5 C -0.013881 0.003014 0.053015 0.128898 4.508026 0.000672 6 O 0.648548 -0.101843 -0.013322 0.004605 0.000672 7.880067 7 O 0.401303 -0.116677 0.003611 -0.003784 0.009766 -0.090391 8 O 0.025138 -0.002573 -0.004416 -0.098296 0.641076 -0.005366 9 O 0.000715 0.003132 -0.000332 -0.101344 0.405751 -0.000023 10 H -0.015643 0.444443 -0.030728 -0.088940 0.015840 0.000834 11 H -0.015605 -0.063531 0.348097 0.008338 0.001756 0.036647 12 H -0.005360 0.002767 0.004415 0.346140 0.004678 0.000171 13 H 0.005271 -0.026623 0.003144 0.393474 -0.013587 -0.000371 14 H -0.021357 0.017109 -0.000442 -0.001492 -0.000060 0.004690 15 H -0.000045 -0.001170 0.000112 0.017437 -0.026701 0.000008 7 8 9 10 11 12 1 C 0.401303 0.025138 0.000715 -0.015643 -0.015605 -0.005360 2 C -0.116677 -0.002573 0.003132 0.444443 -0.063531 0.002767 3 O 0.003611 -0.004416 -0.000332 -0.030728 0.348097 0.004415 4 C -0.003784 -0.098296 -0.101344 -0.088940 0.008338 0.346140 5 C 0.009766 0.641076 0.405751 0.015840 0.001756 0.004678 6 O -0.090391 -0.005366 -0.000023 0.000834 0.036647 0.000171 7 O 7.748799 -0.003820 -0.000033 0.003834 0.002181 0.007530 8 O -0.003820 7.887946 -0.092207 -0.000307 0.000356 0.000025 9 O -0.000033 -0.092207 7.745698 -0.000167 0.000010 0.000501 10 H 0.003834 -0.000307 -0.000167 0.550857 0.004505 0.003378 11 H 0.002181 0.000356 0.000010 0.004505 0.463249 -0.000503 12 H 0.007530 0.000025 0.000501 0.003378 -0.000503 0.524613 13 H -0.000173 0.003861 0.004984 -0.005367 -0.000966 -0.005477 14 H 0.308657 0.000200 0.000003 -0.000657 -0.000354 -0.000224 15 H 0.000019 0.003962 0.308827 0.000032 0.000001 -0.000306 13 14 15 1 C 0.005271 -0.021357 -0.000045 2 C -0.026623 0.017109 -0.001170 3 O 0.003144 -0.000442 0.000112 4 C 0.393474 -0.001492 0.017437 5 C -0.013587 -0.000060 -0.026701 6 O -0.000371 0.004690 0.000008 7 O -0.000173 0.308657 0.000019 8 O 0.003861 0.000200 0.003962 9 O 0.004984 0.000003 0.308827 10 H -0.005367 -0.000657 0.000032 11 H -0.000966 -0.000354 0.000001 12 H -0.005477 -0.000224 -0.000306 13 H 0.527334 0.000061 -0.000681 14 H 0.000061 0.455924 -0.000001 15 H -0.000681 -0.000001 0.461829 Mulliken charges: 1 1 C 0.312583 2 C 0.127860 3 O -0.405427 4 C -0.091211 5 C 0.281738 6 O -0.364924 7 O -0.270820 8 O -0.355577 9 O -0.275515 10 H 0.118085 11 H 0.215819 12 H 0.117653 13 H 0.115117 14 H 0.237941 15 H 0.236678 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312583 2 C 0.245945 3 O -0.189608 4 C 0.141559 5 C 0.281738 6 O -0.364924 7 O -0.032879 8 O -0.355577 9 O -0.038837 Electronic spatial extent (au): = 1151.7032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0574 Y= -1.6557 Z= 3.2850 Tot= 3.8276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2305 YY= -51.0148 ZZ= -52.5867 XY= -1.0119 XZ= 5.3403 YZ= -0.5828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3801 YY= -1.4041 ZZ= -2.9760 XY= -1.0119 XZ= 5.3403 YZ= -0.5828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8125 YYY= -26.2065 ZZZ= 2.1889 XYY= 10.5580 XXY= -18.6279 XXZ= -5.5476 XZZ= -4.6584 YZZ= 7.2922 YYZ= 1.4122 XYZ= -4.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.1505 YYYY= -316.2184 ZZZZ= -221.6522 XXXY= 18.1939 XXXZ= 85.4337 YYYX= -34.0495 YYYZ= -7.7247 ZZZX= 0.9490 ZZZY= -7.5907 XXYY= -148.9317 XXZZ= -174.6916 YYZZ= -85.4827 XXYZ= 0.1942 YYXZ= -0.9223 ZZXY= 6.9721 N-N= 4.806779289017D+02 E-N=-2.213178375229D+03 KE= 5.301167198778D+02 1\1\GINC-CH-RZEPA-IMAC1\FOpt\RB3LYP\def2TZVPP\C4H6O5\HRZEPA\16-Dec-201 9\0\\# opt freq=vcd b3lyp scrf=(cpcm,solvent=ethanol) def2tzvpp empiri caldispersion=gd3bj integral=(acc2e=14,grid=superfinegrid,noxctest) sc f=conver=12\\Title Card Required\\0,1\C,0.0050932834,0.0218545358,-0.0 15926642\C,1.5254006414,-0.0185445614,-0.0058213072\O,2.033740919,1.29 78456284,-0.0006507703\C,2.1217924469,-0.8164267205,1.1466577358\C,1.6 655002915,-0.331638116,2.4979142128\O,-0.6200379086,1.0411545881,-0.18 54296202\O,-0.5447610695,-1.1883184615,0.1022569707\O,0.6453149261,0.2 797999787,2.7062502723\O,2.517654965,-0.6878277495,3.4722216873\H,1.81 08669371,-0.5244954453,-0.936019181\H,1.2792361708,1.8901477253,-0.128 9237907\H,1.8438325835,-1.8684991354,1.0617027736\H,3.2075825677,-0.77 12109123,1.0884200436\H,-1.5085257872,-1.1028511802,0.0471692125\H,2.1 560090329,-0.3884901742,4.3203784029\\Version=EM64M-G16RevB.01\State=1 -A\HF=-532.459038\RMSD=3.503e-13\RMSF=3.476e-05\Dipole=0.1695652,-1.49 49907,0.06326\Quadrupole=-0.9173085,-2.7168341,3.6341426,2.3134482,2.4 322164,1.682359\PG=C01 [X(C4H6O5)]\\@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 16 hours 33 minutes 32.2 seconds. Elapsed time: 0 days 1 hours 10 minutes 58.5 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 16 10:26:54 2019. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,27=14,30=1,36=2,47=8,70=2,71=2,74=-5,75=-7,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,6=12,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 10/15=4,46=1,87=14/2; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,46=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "M8.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0050932834,0.0218545358,-0.015926642 C,0,1.5254006414,-0.0185445614,-0.0058213072 O,0,2.033740919,1.2978456284,-0.0006507703 C,0,2.1217924469,-0.8164267205,1.1466577358 C,0,1.6655002915,-0.331638116,2.4979142128 O,0,-0.6200379086,1.0411545881,-0.1854296202 O,0,-0.5447610695,-1.1883184615,0.1022569707 O,0,0.6453149261,0.2797999787,2.7062502723 O,0,2.517654965,-0.6878277495,3.4722216873 H,0,1.8108669371,-0.5244954453,-0.936019181 H,0,1.2792361708,1.8901477253,-0.1289237907 H,0,1.8438325835,-1.8684991354,1.0617027736 H,0,3.2075825677,-0.7712109123,1.0884200436 H,0,-1.5085257872,-1.1028511802,0.0471692125 H,0,2.1560090329,-0.3884901742,4.3203784029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2077 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3345 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5233 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(3,11) 0.9678 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5064 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.2075 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.3425 calculate D2E/DX2 analytically ! ! R13 R(7,14) 0.9691 calculate D2E/DX2 analytically ! ! R14 R(9,15) 0.9694 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7373 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.7808 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.3706 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.5934 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 114.2237 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 105.475 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 110.1698 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 109.8588 calculate D2E/DX2 analytically ! ! A9 A(4,2,10) 107.3465 calculate D2E/DX2 analytically ! ! A10 A(2,3,11) 106.8341 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 113.0478 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 110.2598 calculate D2E/DX2 analytically ! ! A13 A(2,4,13) 109.1693 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 107.6311 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 109.6849 calculate D2E/DX2 analytically ! ! A16 A(12,4,13) 106.8555 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 125.0057 calculate D2E/DX2 analytically ! ! A18 A(4,5,9) 111.9226 calculate D2E/DX2 analytically ! ! A19 A(8,5,9) 123.0534 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 108.9506 calculate D2E/DX2 analytically ! ! A21 A(5,9,15) 108.4356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 9.4446 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 133.6029 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) -108.7648 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -174.2399 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) -50.0815 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) 67.5508 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) -177.3413 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,14) -1.0962 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,11) -7.6948 calculate D2E/DX2 analytically ! ! D10 D(4,2,3,11) -134.1878 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,11) 107.753 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,5) -56.2658 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,12) 64.2591 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,13) -178.641 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,5) 67.5836 calculate D2E/DX2 analytically ! ! D16 D(3,2,4,12) -171.8915 calculate D2E/DX2 analytically ! ! D17 D(3,2,4,13) -54.7916 calculate D2E/DX2 analytically ! ! D18 D(10,2,4,5) -172.8206 calculate D2E/DX2 analytically ! ! D19 D(10,2,4,12) -52.2957 calculate D2E/DX2 analytically ! ! D20 D(10,2,4,13) 64.8042 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,8) 23.7173 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,9) -157.8023 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,8) -98.2937 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) 80.1866 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,8) 145.8041 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,9) -35.7155 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,15) -177.3537 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,15) 1.1612 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 0.005093 0.021855 -0.015927 2 6 0 1.525401 -0.018545 -0.005821 3 8 0 2.033741 1.297846 -0.000651 4 6 0 2.121792 -0.816427 1.146658 5 6 0 1.665500 -0.331638 2.497914 6 8 0 -0.620038 1.041155 -0.185430 7 8 0 -0.544761 -1.188318 0.102257 8 8 0 0.645315 0.279800 2.706250 9 8 0 2.517655 -0.687828 3.472222 10 1 0 1.810867 -0.524495 -0.936019 11 1 0 1.279236 1.890148 -0.128924 12 1 0 1.843833 -1.868499 1.061703 13 1 0 3.207583 -0.771211 1.088420 14 1 0 -1.508526 -1.102851 0.047169 15 1 0 2.156009 -0.388490 4.320378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520878 0.000000 3 O 2.396622 1.411141 0.000000 4 C 2.556312 1.523321 2.407118 0.000000 5 C 3.033365 2.527122 3.005602 1.506359 0.000000 6 O 1.207681 2.399610 2.672560 3.569692 3.782668 7 O 1.334476 2.380257 3.583333 2.887834 3.370212 8 O 2.808321 2.866861 3.208030 2.411230 1.207493 9 O 4.357040 3.678219 4.029630 2.362518 1.342503 10 H 2.099021 1.096697 2.060464 2.125898 3.442415 11 H 2.264228 1.928434 0.967757 3.108465 3.462053 12 H 2.848804 2.159476 3.345205 1.091483 2.111030 13 H 3.479148 2.143270 2.616290 1.088291 2.134928 14 H 1.886793 3.222303 4.279402 3.803962 4.083548 15 H 4.857815 4.387543 4.640040 3.202624 1.888175 6 7 8 9 10 6 O 0.000000 7 O 2.249218 0.000000 8 O 3.246936 3.217520 0.000000 9 O 5.119854 4.580998 2.242470 0.000000 10 H 2.987297 2.658507 3.907880 4.467529 0.000000 11 H 2.081159 3.585717 3.321639 4.598683 2.600872 12 H 4.011494 2.662435 2.959083 2.767422 2.407971 13 H 4.422447 3.902125 3.207369 2.483035 2.471849 14 H 2.332439 0.969114 3.690727 5.302203 3.509918 15 H 5.482028 5.072123 2.309593 0.969412 5.269472 11 12 13 14 15 11 H 0.000000 12 H 3.982937 0.000000 13 H 3.504750 1.750591 0.000000 14 H 4.093979 3.585220 4.841060 0.000000 15 H 5.075156 3.592610 3.420210 5.674455 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 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 1.482967 -0.302403 0.048695 2 6 0 0.623379 0.829801 0.589336 3 8 0 0.575160 1.878922 -0.353182 4 6 0 -0.787694 0.410797 0.981530 5 6 0 -1.543576 -0.242763 -0.145686 6 8 0 2.152089 -0.194398 -0.950856 7 8 0 1.473317 -1.379804 0.836057 8 8 0 -1.035653 -0.795303 -1.091600 9 8 0 -2.872083 -0.171557 0.034073 10 1 0 1.128462 1.170983 1.501054 11 1 0 1.205372 1.656147 -1.053008 12 1 0 -0.754783 -0.297084 1.811685 13 1 0 -1.335064 1.283489 1.332486 14 1 0 2.068584 -2.047472 0.463151 15 1 0 -3.305659 -0.641531 -0.694555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6245152 1.1960615 1.0719566 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.7000357172 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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. Nuclear repulsion after empirical dispersion term = 480.6779289017 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.482967 -0.302403 0.048695 2 C 2 1.9255 1.100 0.623379 0.829801 0.589336 3 O 3 1.7500 1.100 0.575160 1.878922 -0.353182 4 C 4 1.9255 1.100 -0.787694 0.410797 0.981530 5 C 5 1.9255 1.100 -1.543576 -0.242763 -0.145686 6 O 6 1.7500 1.100 2.152089 -0.194398 -0.950856 7 O 7 1.7500 1.100 1.473317 -1.379804 0.836057 8 O 8 1.7500 1.100 -1.035653 -0.795303 -1.091600 9 O 9 1.7500 1.100 -2.872083 -0.171557 0.034073 10 H 10 1.4430 1.100 1.128462 1.170983 1.501054 11 H 11 1.4430 1.100 1.205372 1.656147 -1.053008 12 H 12 1.4430 1.100 -0.754783 -0.297084 1.811685 13 H 13 1.4430 1.100 -1.335064 1.283489 1.332486 14 H 14 1.4430 1.100 2.068584 -2.047472 0.463151 15 H 15 1.4430 1.100 -3.305659 -0.641531 -0.694555 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.34D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M8.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-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1223 206. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 920 370. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.459037957 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 363 NBasis= 363 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 363 NOA= 35 NOB= 35 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.16817800D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 9181 LenP2D= 26322. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.83D-13 3.33D-08 XBig12= 7.38D+00 7.26D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.83D-13 3.33D-08 XBig12= 2.19D-02 4.15D-02. 3 vectors produced by pass 2 Test12= 3.83D-13 3.33D-08 XBig12= 8.51D-05 3.24D-03. 3 vectors produced by pass 3 Test12= 3.83D-13 3.33D-08 XBig12= 5.95D-07 2.30D-04. 3 vectors produced by pass 4 Test12= 3.83D-13 3.33D-08 XBig12= 2.19D-09 7.54D-06. 3 vectors produced by pass 5 Test12= 3.83D-13 3.33D-08 XBig12= 6.45D-12 5.15D-07. 1 vectors produced by pass 6 Test12= 3.83D-13 3.33D-08 XBig12= 2.04D-14 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = -1.3228 Anisotropy = 108.2559 XX= 44.9065 YX= 38.1366 ZX= 11.6006 XY= 48.0197 YY= -76.3140 ZY= 33.0584 XZ= 5.7859 YZ= 48.7499 ZZ= 27.4392 Eigenvalues: -100.5906 25.7745 70.8479 2 C Isotropic = 111.8261 Anisotropy = 49.3656 XX= 102.7514 YX= -2.8489 ZX= 9.2406 XY= 2.1283 YY= 129.7657 ZY= -26.9193 XZ= 8.0899 YZ= -21.8609 ZZ= 102.9612 Eigenvalues: 85.4132 105.3287 144.7365 3 O Isotropic = 291.8035 Anisotropy = 66.3025 XX= 300.4664 YX= -28.7167 ZX= -36.9232 XY= -13.5960 YY= 277.7239 ZY= -10.3083 XZ= -35.8738 YZ= -16.4390 ZZ= 297.2203 Eigenvalues: 244.4585 294.9469 336.0052 4 C Isotropic = 143.5613 Anisotropy = 37.3113 XX= 160.2761 YX= 13.9202 ZX= 1.3549 XY= 15.4716 YY= 136.0372 ZY= -1.3879 XZ= 11.5718 YZ= 4.3066 ZZ= 134.3705 Eigenvalues: 128.6617 133.5866 168.4355 5 C Isotropic = 3.0059 Anisotropy = 104.0986 XX= -82.6285 YX= -26.9277 ZX= -40.1728 XY= -15.6641 YY= 58.0869 ZY= -23.8926 XZ= -18.2527 YZ= -23.1125 ZZ= 33.5594 Eigenvalues: -94.1231 30.7358 72.4050 6 O Isotropic = -54.8512 Anisotropy = 539.0880 XX= 103.5305 YX= 124.7614 ZX= 196.1179 XY= 117.5864 YY= -160.8517 ZY= 156.1477 XZ= 216.5613 YZ= 155.2743 ZZ= -107.2324 Eigenvalues: -299.0875 -170.0069 304.5408 7 O Isotropic = 134.5601 Anisotropy = 165.0812 XX= 95.5168 YX= 75.9920 ZX= 70.8063 XY= 9.6106 YY= 200.1386 ZY= -30.8707 XZ= 116.0496 YZ= -123.0131 ZZ= 108.0250 Eigenvalues: -23.7208 182.7869 244.6143 8 O Isotropic = -73.2210 Anisotropy = 517.1174 XX= -283.4252 YX= 23.9844 ZX= 62.0895 XY= -6.1421 YY= 158.7928 ZY= -189.8379 XZ= 40.0738 YZ= -215.4882 ZZ= -95.0305 Eigenvalues: -307.8058 -183.3810 271.5239 9 O Isotropic = 116.4069 Anisotropy = 198.2556 XX= 248.0143 YX= 31.4631 ZX= 45.5596 XY= -22.3456 YY= 98.6068 ZY= -75.3117 XZ= -58.9203 YZ= -91.1178 ZZ= 2.5998 Eigenvalues: -45.5065 146.1499 248.5774 10 H Isotropic = 27.2182 Anisotropy = 6.5718 XX= 26.0246 YX= 2.1704 ZX= 3.6146 XY= 1.0577 YY= 26.0590 ZY= -1.0032 XZ= 3.0178 YZ= 0.1465 ZZ= 29.5709 Eigenvalues: 23.1457 26.9095 31.5994 11 H Isotropic = 28.4446 Anisotropy = 18.5423 XX= 28.7935 YX= -3.6015 ZX= -10.2169 XY= -2.5976 YY= 25.5916 ZY= -0.7381 XZ= -10.8334 YZ= 1.3600 ZZ= 30.9486 Eigenvalues: 18.6384 25.8893 40.8061 12 H Isotropic = 28.5215 Anisotropy = 6.1422 XX= 27.9457 YX= 0.3039 ZX= -1.1687 XY= 0.2716 YY= 27.1703 ZY= -3.4958 XZ= -0.8192 YZ= -2.8991 ZZ= 30.4485 Eigenvalues: 25.1879 27.7603 32.6163 13 H Isotropic = 28.5912 Anisotropy = 5.7785 XX= 30.4410 YX= -1.1077 ZX= -1.5245 XY= -1.1544 YY= 28.5882 ZY= 2.8091 XZ= -2.0224 YZ= 2.4758 ZZ= 26.7442 Eigenvalues: 24.7433 28.5867 32.4435 14 H Isotropic = 24.8351 Anisotropy = 12.8254 XX= 24.4327 YX= -4.2732 ZX= -0.7016 XY= -7.0447 YY= 29.7816 ZY= 2.8040 XZ= 1.3885 YZ= -1.1841 ZZ= 20.2911 Eigenvalues: 19.7817 21.3383 33.3854 15 H Isotropic = 25.1174 Anisotropy = 12.1849 XX= 28.3268 YX= 4.8964 ZX= 7.3775 XY= 2.4222 YY= 23.2865 ZY= 1.8883 XZ= 2.9807 YZ= 1.2106 ZZ= 23.7389 Eigenvalues: 20.1069 22.0047 33.2406 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. 45 vectors produced by pass 0 Test12= 2.39D-14 2.08D-09 XBig12= 4.43D+01 2.13D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.39D-14 2.08D-09 XBig12= 8.18D+00 6.53D-01. 45 vectors produced by pass 2 Test12= 2.39D-14 2.08D-09 XBig12= 7.64D-02 3.25D-02. 45 vectors produced by pass 3 Test12= 2.39D-14 2.08D-09 XBig12= 3.82D-04 2.56D-03. 45 vectors produced by pass 4 Test12= 2.39D-14 2.08D-09 XBig12= 8.94D-07 1.07D-04. 40 vectors produced by pass 5 Test12= 2.39D-14 2.08D-09 XBig12= 1.76D-09 5.20D-06. 17 vectors produced by pass 6 Test12= 2.39D-14 2.08D-09 XBig12= 2.94D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 2.08D-09 XBig12= 4.83D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 285 with 48 vectors. Isotropic polarizability for W= 0.000000 79.93 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.112488D+00 0.149549D+02 -0.870008D+01 2 -0.234769D+02 -0.144467D+02 -0.621692D+00 3 0.149106D+02 -0.968603D+01 0.144836D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.322741D+01 0.261746D+02 -0.893854D+01 2 -0.304441D+02 -0.262595D+02 -0.200297D+02 3 0.132477D+02 0.803850D+00 0.294870D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.788400D+00 0.159681D+01 -0.101399D+01 2 0.159681D+01 0.620688D+00 0.173704D+00 3 -0.101399D+01 0.173704D+00 0.921268D-01 OR G Eigenvalues: -2.2218 0.3689 1.7773 Iso= 0.0252 Eigenvectors: (1) 0.794938 -0.470004 0.383626 (2) -0.165432 0.440437 0.882410 (3) 0.583700 0.764926 -0.272366 w= 0.000000 a.u., Optical Rotation Beta= 0.0252 au. Molar Mass = 134.0884 grams/mole, [Alpha]D (static) = 7.26 deg. AAT (total): 0.1176 0.1678 0.3823 -0.0314 0.0965 1.2829 -0.3064 -1.4523 -0.3129 -0.2000 -0.3191 0.2748 -0.2387 0.0341 0.1511 0.3998 -0.2430 0.1360 -0.0156 0.4238 0.7702 -0.1744 -0.0593 -0.2363 -0.9878 0.3438 0.0161 0.0296 -0.3034 0.0032 0.5737 -0.1418 -0.3562 -0.1771 -0.1850 0.2157 0.0133 -0.2566 0.2703 0.4027 0.4402 -0.7472 -0.4286 1.3143 -0.4422 -0.1376 0.4992 -0.2368 -0.5190 0.2064 -1.0211 0.0349 1.5216 0.0828 0.2455 -0.3265 -0.8054 0.4353 -0.4045 -1.1117 0.7328 0.5652 0.0660 0.0079 0.6321 -0.4428 -0.9779 -0.3803 0.2444 0.6968 -0.6162 0.3736 0.0161 0.0940 -0.2030 -0.0969 0.2102 1.3455 0.1261 -1.1068 -0.2240 0.0173 0.1051 -0.1259 -0.0440 -0.0525 0.0681 0.0120 -0.0564 0.0505 -0.0657 -0.3405 -0.3242 0.3887 0.0625 0.4246 0.2844 -0.2669 0.0370 -0.0084 0.1650 0.1570 -0.1605 0.0101 0.0521 -0.1966 -0.0049 -0.0019 0.0004 -0.0050 -0.1454 -0.0302 -0.0239 -0.0755 0.2104 0.1119 -0.0175 -0.0221 0.0155 0.4055 -0.0044 0.0501 0.4749 -0.4352 -0.3655 -0.0299 0.0025 -0.2309 0.1843 0.1550 -0.0534 -0.5964 -0.1283 0.5464 0.0577 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19342 -19.18739 -19.14077 -19.13970 -19.13341 Alpha occ. eigenvalues -- -10.32613 -10.32298 -10.25585 -10.20190 -1.13437 Alpha occ. eigenvalues -- -1.12595 -1.05631 -1.03808 -1.03254 -0.81082 Alpha occ. eigenvalues -- -0.72262 -0.64667 -0.60596 -0.55932 -0.53521 Alpha occ. eigenvalues -- -0.51296 -0.50540 -0.48395 -0.48157 -0.45970 Alpha occ. eigenvalues -- -0.43302 -0.42497 -0.41102 -0.40172 -0.37072 Alpha occ. eigenvalues -- -0.35104 -0.34314 -0.31316 -0.30512 -0.29601 Alpha virt. eigenvalues -- -0.01845 -0.00927 0.02930 0.04257 0.05452 Alpha virt. eigenvalues -- 0.07099 0.09409 0.10705 0.14222 0.15485 Alpha virt. eigenvalues -- 0.15801 0.17855 0.18607 0.19467 0.20906 Alpha virt. eigenvalues -- 0.23192 0.24662 0.25868 0.27584 0.28668 Alpha virt. eigenvalues -- 0.30610 0.31530 0.32209 0.33252 0.34163 Alpha virt. eigenvalues -- 0.34992 0.36232 0.37729 0.38905 0.39533 Alpha virt. eigenvalues -- 0.39811 0.41153 0.42707 0.43679 0.44426 Alpha virt. eigenvalues -- 0.44834 0.46306 0.48044 0.48739 0.49501 Alpha virt. eigenvalues -- 0.50266 0.52038 0.53199 0.54522 0.56281 Alpha virt. eigenvalues -- 0.59490 0.59690 0.60085 0.63039 0.64097 Alpha virt. eigenvalues -- 0.65485 0.68746 0.69085 0.69778 0.73823 Alpha virt. eigenvalues -- 0.76343 0.78160 0.78476 0.79868 0.81410 Alpha virt. eigenvalues -- 0.82879 0.84580 0.86979 0.88201 0.90159 Alpha virt. eigenvalues -- 0.92499 0.94197 0.96075 0.97515 0.98276 Alpha virt. eigenvalues -- 1.00186 1.02064 1.03351 1.06044 1.07846 Alpha virt. eigenvalues -- 1.08243 1.10183 1.13904 1.16002 1.17622 Alpha virt. eigenvalues -- 1.19497 1.19943 1.24070 1.24188 1.26437 Alpha virt. eigenvalues -- 1.28253 1.31660 1.33550 1.36274 1.38744 Alpha virt. eigenvalues -- 1.39782 1.41767 1.45259 1.46075 1.46861 Alpha virt. eigenvalues -- 1.47611 1.48615 1.50069 1.55308 1.57542 Alpha virt. eigenvalues -- 1.59306 1.59848 1.61349 1.66471 1.69516 Alpha virt. eigenvalues -- 1.72580 1.76033 1.77559 1.82489 1.82859 Alpha virt. eigenvalues -- 1.83950 1.87527 1.88918 1.90653 1.93444 Alpha virt. eigenvalues -- 1.95762 1.97993 1.98942 1.99321 2.01822 Alpha virt. eigenvalues -- 2.02957 2.04429 2.06066 2.10062 2.12527 Alpha virt. eigenvalues -- 2.13240 2.15437 2.18292 2.22641 2.24683 Alpha virt. eigenvalues -- 2.26423 2.29103 2.33521 2.36915 2.41338 Alpha virt. eigenvalues -- 2.43237 2.45185 2.47359 2.51876 2.52272 Alpha virt. eigenvalues -- 2.57213 2.62790 2.63797 2.66401 2.67723 Alpha virt. eigenvalues -- 2.69375 2.71338 2.73529 2.75240 2.78201 Alpha virt. eigenvalues -- 2.81447 2.83421 2.83872 2.86807 2.89110 Alpha virt. eigenvalues -- 2.91021 2.92071 2.95623 2.96794 2.97906 Alpha virt. eigenvalues -- 3.01787 3.02376 3.03284 3.05690 3.07468 Alpha virt. eigenvalues -- 3.09540 3.10267 3.11233 3.13384 3.15524 Alpha virt. eigenvalues -- 3.17282 3.18107 3.20254 3.20424 3.22393 Alpha virt. eigenvalues -- 3.25056 3.26147 3.26915 3.28812 3.30942 Alpha virt. eigenvalues -- 3.32073 3.35142 3.37894 3.38329 3.40610 Alpha virt. eigenvalues -- 3.43052 3.43919 3.44776 3.46430 3.48660 Alpha virt. eigenvalues -- 3.50590 3.52045 3.53309 3.53773 3.54966 Alpha virt. eigenvalues -- 3.58237 3.58853 3.62106 3.65014 3.67206 Alpha virt. eigenvalues -- 3.67872 3.70602 3.72797 3.74833 3.76558 Alpha virt. eigenvalues -- 3.78359 3.80648 3.84339 3.85979 3.89124 Alpha virt. eigenvalues -- 3.90376 3.95366 3.96943 3.98810 3.99756 Alpha virt. eigenvalues -- 4.03078 4.03636 4.05586 4.07008 4.08439 Alpha virt. eigenvalues -- 4.11850 4.15469 4.17969 4.18317 4.20693 Alpha virt. eigenvalues -- 4.23738 4.26476 4.29907 4.31774 4.34685 Alpha virt. eigenvalues -- 4.38754 4.41734 4.43333 4.47296 4.49153 Alpha virt. eigenvalues -- 4.53213 4.58586 4.59488 4.61489 4.67774 Alpha virt. eigenvalues -- 4.71741 4.75874 4.78783 4.83233 4.84742 Alpha virt. eigenvalues -- 4.87233 4.88814 4.91047 4.95864 4.97267 Alpha virt. eigenvalues -- 5.01248 5.07821 5.11474 5.13531 5.14550 Alpha virt. eigenvalues -- 5.16973 5.20706 5.24644 5.31728 5.37460 Alpha virt. eigenvalues -- 5.39943 5.41607 5.45221 5.48386 5.49603 Alpha virt. eigenvalues -- 5.53888 5.55219 5.57238 5.61298 5.62083 Alpha virt. eigenvalues -- 5.63949 5.65713 5.72625 5.89644 5.95117 Alpha virt. eigenvalues -- 5.96730 5.97293 5.98921 6.09848 6.15363 Alpha virt. eigenvalues -- 6.16508 6.31116 6.31798 6.32071 6.35275 Alpha virt. eigenvalues -- 6.42370 6.44249 6.45104 6.45701 6.49472 Alpha virt. eigenvalues -- 6.50709 6.51871 6.56274 6.57258 6.64580 Alpha virt. eigenvalues -- 6.65652 6.65738 6.70200 6.70938 6.72407 Alpha virt. eigenvalues -- 6.77885 6.82167 6.83556 6.84655 6.85101 Alpha virt. eigenvalues -- 6.91603 6.94927 6.97214 7.08063 7.08315 Alpha virt. eigenvalues -- 7.09619 7.26853 7.27253 7.34752 7.38918 Alpha virt. eigenvalues -- 7.42060 7.46370 7.48631 7.51333 22.99646 Alpha virt. eigenvalues -- 23.24377 23.34084 23.38093 43.81122 43.87543 Alpha virt. eigenvalues -- 43.90973 43.95482 44.19236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.389382 0.351200 -0.048450 -0.013800 -0.013881 0.648548 2 C 0.351200 4.921938 0.346897 0.094056 0.003014 -0.101843 3 O -0.048450 0.346897 7.871996 -0.128170 0.053015 -0.013322 4 C -0.013800 0.094056 -0.128170 5.534091 0.128898 0.004605 5 C -0.013881 0.003014 0.053015 0.128898 4.508026 0.000672 6 O 0.648548 -0.101843 -0.013322 0.004605 0.000672 7.880067 7 O 0.401303 -0.116677 0.003611 -0.003784 0.009766 -0.090391 8 O 0.025138 -0.002573 -0.004416 -0.098296 0.641076 -0.005366 9 O 0.000715 0.003132 -0.000332 -0.101344 0.405751 -0.000023 10 H -0.015643 0.444443 -0.030728 -0.088940 0.015840 0.000834 11 H -0.015605 -0.063531 0.348097 0.008338 0.001756 0.036647 12 H -0.005360 0.002767 0.004415 0.346140 0.004678 0.000171 13 H 0.005271 -0.026623 0.003144 0.393474 -0.013587 -0.000371 14 H -0.021357 0.017109 -0.000442 -0.001492 -0.000060 0.004690 15 H -0.000045 -0.001170 0.000112 0.017437 -0.026701 0.000008 7 8 9 10 11 12 1 C 0.401303 0.025138 0.000715 -0.015643 -0.015605 -0.005360 2 C -0.116677 -0.002573 0.003132 0.444443 -0.063531 0.002767 3 O 0.003611 -0.004416 -0.000332 -0.030728 0.348097 0.004415 4 C -0.003784 -0.098296 -0.101344 -0.088940 0.008338 0.346140 5 C 0.009766 0.641076 0.405751 0.015840 0.001756 0.004678 6 O -0.090391 -0.005366 -0.000023 0.000834 0.036647 0.000171 7 O 7.748799 -0.003820 -0.000033 0.003834 0.002181 0.007530 8 O -0.003820 7.887946 -0.092207 -0.000307 0.000356 0.000025 9 O -0.000033 -0.092207 7.745698 -0.000167 0.000010 0.000501 10 H 0.003834 -0.000307 -0.000167 0.550857 0.004505 0.003378 11 H 0.002181 0.000356 0.000010 0.004505 0.463249 -0.000503 12 H 0.007530 0.000025 0.000501 0.003378 -0.000503 0.524613 13 H -0.000173 0.003861 0.004984 -0.005367 -0.000966 -0.005477 14 H 0.308657 0.000200 0.000003 -0.000657 -0.000354 -0.000224 15 H 0.000019 0.003962 0.308827 0.000032 0.000001 -0.000306 13 14 15 1 C 0.005271 -0.021357 -0.000045 2 C -0.026623 0.017109 -0.001170 3 O 0.003144 -0.000442 0.000112 4 C 0.393474 -0.001492 0.017437 5 C -0.013587 -0.000060 -0.026701 6 O -0.000371 0.004690 0.000008 7 O -0.000173 0.308657 0.000019 8 O 0.003861 0.000200 0.003962 9 O 0.004984 0.000003 0.308827 10 H -0.005367 -0.000657 0.000032 11 H -0.000966 -0.000354 0.000001 12 H -0.005477 -0.000224 -0.000306 13 H 0.527334 0.000061 -0.000681 14 H 0.000061 0.455924 -0.000001 15 H -0.000681 -0.000001 0.461829 Mulliken charges: 1 1 C 0.312583 2 C 0.127860 3 O -0.405427 4 C -0.091211 5 C 0.281738 6 O -0.364924 7 O -0.270820 8 O -0.355577 9 O -0.275515 10 H 0.118085 11 H 0.215819 12 H 0.117653 13 H 0.115117 14 H 0.237941 15 H 0.236678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312583 2 C 0.245945 3 O -0.189608 4 C 0.141559 5 C 0.281738 6 O -0.364924 7 O -0.032879 8 O -0.355577 9 O -0.038837 APT charges: 1 1 C 1.410035 2 C 0.468156 3 O -0.746341 4 C -0.054204 5 C 1.417302 6 O -0.960658 7 O -0.853931 8 O -0.943989 9 O -0.870858 10 H -0.030657 11 H 0.376833 12 H 0.049416 13 H 0.027777 14 H 0.361719 15 H 0.349399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.410035 2 C 0.437499 3 O -0.369508 4 C 0.022989 5 C 1.417302 6 O -0.960658 7 O -0.492211 8 O -0.943989 9 O -0.521459 Electronic spatial extent (au): = 1151.7032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0574 Y= -1.6557 Z= 3.2850 Tot= 3.8276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2305 YY= -51.0148 ZZ= -52.5867 XY= -1.0119 XZ= 5.3403 YZ= -0.5828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3801 YY= -1.4041 ZZ= -2.9760 XY= -1.0119 XZ= 5.3403 YZ= -0.5828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8125 YYY= -26.2065 ZZZ= 2.1889 XYY= 10.5580 XXY= -18.6279 XXZ= -5.5476 XZZ= -4.6584 YZZ= 7.2922 YYZ= 1.4122 XYZ= -4.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.1505 YYYY= -316.2184 ZZZZ= -221.6522 XXXY= 18.1939 XXXZ= 85.4337 YYYX= -34.0495 YYYZ= -7.7247 ZZZX= 0.9490 ZZZY= -7.5907 XXYY= -148.9317 XXZZ= -174.6916 YYZZ= -85.4827 XXYZ= 0.1942 YYXZ= -0.9223 ZZXY= 6.9721 N-N= 4.806779289017D+02 E-N=-2.213178375229D+03 KE= 5.301167198778D+02 Exact polarizability: 85.138 -3.323 74.517 -6.865 1.539 80.146 Approx polarizability: 91.937 -4.653 84.127 -12.594 1.338 97.763 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8872 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-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 --- -8.4202 -7.8074 -1.7720 0.0002 0.0005 0.0006 Low frequencies --- 37.1203 91.1052 101.9876 Diagonal vibrational polarizability: 68.1332438 72.6394153 41.7403999 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 37.0206 91.0902 101.9863 Red. masses -- 7.6958 6.5794 11.2844 Frc consts -- 0.0062 0.0322 0.0692 IR Inten -- 2.2139 2.1146 4.0229 Dip. str. -- 238.5721 92.6094 157.3639 Rot. str. -- 8.1316 -4.3861 12.7764 E-M angle -- 70.9260 106.6312 61.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.09 -0.02 0.07 0.14 0.03 0.02 2 6 -0.03 -0.05 0.04 -0.02 -0.07 -0.01 -0.02 -0.04 -0.10 3 8 -0.14 -0.04 0.06 -0.09 -0.12 -0.06 -0.21 -0.16 -0.23 4 6 0.01 -0.15 0.08 0.01 -0.16 0.01 0.04 -0.10 0.02 5 6 -0.01 -0.03 0.02 -0.07 0.06 -0.06 -0.08 0.00 0.04 6 8 -0.08 0.06 -0.09 -0.02 -0.09 -0.01 0.51 0.21 0.29 7 8 0.22 0.04 0.01 0.29 0.09 0.23 -0.13 -0.11 -0.18 8 8 -0.00 -0.29 0.17 -0.14 0.27 -0.23 -0.19 -0.03 0.00 9 8 -0.01 0.40 -0.24 -0.05 0.02 0.06 -0.06 0.15 0.12 10 1 -0.02 -0.04 0.03 -0.06 0.03 -0.03 -0.01 0.11 -0.16 11 1 -0.17 0.00 0.02 -0.24 -0.21 -0.16 0.21 0.13 0.06 12 1 0.09 -0.27 -0.03 0.08 -0.32 -0.12 0.15 -0.17 -0.05 13 1 0.00 -0.21 0.22 0.03 -0.24 0.22 0.06 -0.14 0.15 14 1 0.24 0.08 -0.04 0.34 0.11 0.28 0.07 -0.01 -0.04 15 1 -0.03 0.45 -0.26 -0.11 0.18 -0.01 -0.16 0.22 0.14 4 5 6 A A A Frequencies -- 152.6347 237.7909 295.4271 Red. masses -- 7.0033 4.5085 1.6660 Frc consts -- 0.0961 0.1502 0.0857 IR Inten -- 0.1834 1.2355 89.2169 Dip. str. -- 4.7930 20.7285 1204.7698 Rot. str. -- 1.7253 6.9156 -37.4433 E-M angle -- 33.0352 63.9344 98.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.01 -0.01 -0.07 0.02 -0.00 -0.04 -0.06 2 6 0.02 -0.02 -0.00 -0.06 -0.08 0.03 0.00 -0.04 -0.02 3 8 0.30 0.12 0.15 0.04 -0.17 -0.07 -0.13 0.02 0.05 4 6 -0.07 0.06 -0.20 -0.14 0.19 0.03 -0.01 0.06 -0.02 5 6 -0.16 -0.06 -0.08 -0.07 0.09 0.06 0.00 0.02 -0.01 6 8 0.08 0.06 0.01 -0.02 0.12 0.02 0.05 -0.09 -0.03 7 8 0.17 0.04 0.02 0.21 -0.13 -0.08 0.03 0.01 0.03 8 8 -0.30 -0.22 -0.06 0.08 0.11 0.13 0.01 0.01 0.01 9 8 -0.14 -0.01 0.08 -0.10 -0.05 -0.08 0.00 -0.00 0.00 10 1 -0.12 -0.18 0.13 -0.03 -0.05 0.01 0.06 -0.11 -0.02 11 1 0.31 0.10 0.17 0.12 -0.26 0.02 0.52 0.62 0.46 12 1 -0.20 0.17 -0.10 -0.35 0.38 0.20 -0.09 0.12 0.04 13 1 -0.04 0.14 -0.33 -0.03 0.37 -0.22 0.04 0.12 -0.12 14 1 0.21 0.07 0.03 0.32 0.02 -0.18 0.09 0.02 0.10 15 1 -0.24 -0.12 0.21 0.04 -0.13 -0.11 0.01 -0.03 0.02 7 8 9 A A A Frequencies -- 335.7913 377.5854 475.5100 Red. masses -- 3.9564 1.8677 3.1991 Frc consts -- 0.2628 0.1569 0.4262 IR Inten -- 36.2096 34.0476 13.5422 Dip. str. -- 430.1918 359.7321 113.6150 Rot. str. -- -16.8798 69.0675 7.2756 E-M angle -- 95.8991 55.0081 84.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.13 -0.03 0.02 -0.01 0.10 0.03 0.14 2 6 -0.02 -0.04 -0.11 -0.01 0.02 -0.03 0.07 0.17 0.05 3 8 0.03 0.15 0.09 0.12 -0.03 -0.08 -0.07 0.12 -0.05 4 6 -0.03 -0.02 0.06 0.02 -0.09 0.06 0.05 0.04 0.00 5 6 -0.11 0.02 0.09 -0.05 -0.00 0.05 -0.03 0.07 -0.01 6 8 0.20 -0.14 -0.04 -0.03 0.04 -0.02 -0.04 -0.12 0.05 7 8 -0.01 0.06 -0.00 -0.02 0.05 0.01 0.10 -0.15 -0.05 8 8 0.04 0.07 0.14 0.01 0.04 0.06 -0.07 -0.02 0.02 9 8 -0.14 -0.06 -0.10 -0.07 -0.04 -0.05 -0.06 -0.05 -0.07 10 1 0.04 -0.14 -0.10 -0.02 -0.00 -0.01 -0.03 0.33 0.04 11 1 -0.65 -0.14 -0.42 0.65 0.18 0.33 -0.01 0.20 -0.02 12 1 0.08 -0.07 0.01 0.27 -0.28 -0.11 0.19 -0.14 -0.15 13 1 0.05 -0.02 0.19 -0.02 -0.23 0.37 0.01 -0.09 0.25 14 1 0.10 0.06 0.18 -0.02 0.04 0.05 -0.29 -0.20 -0.57 15 1 0.02 -0.06 -0.21 0.02 -0.00 -0.14 0.09 -0.26 -0.03 10 11 12 A A A Frequencies -- 491.3055 529.9185 568.7682 Red. masses -- 2.7789 1.7412 1.9535 Frc consts -- 0.3952 0.2881 0.3723 IR Inten -- 7.6056 71.5697 187.6048 Dip. str. -- 61.7572 538.8002 1315.8792 Rot. str. -- 4.8697 -88.6800 -100.9969 E-M angle -- 86.2296 121.2838 102.4629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 -0.01 -0.03 -0.01 0.02 -0.04 -0.04 -0.00 2 6 -0.13 0.01 -0.11 -0.03 0.05 -0.03 0.09 0.01 0.01 3 8 0.03 0.13 -0.03 0.02 0.08 -0.04 -0.02 0.00 0.01 4 6 -0.05 -0.02 -0.06 -0.01 -0.01 0.05 0.11 0.06 0.06 5 6 0.02 0.05 -0.06 0.02 -0.16 0.09 0.03 0.05 0.03 6 8 -0.02 -0.01 0.09 -0.01 -0.03 0.03 -0.04 0.05 0.01 7 8 0.06 -0.12 -0.01 0.03 -0.05 -0.02 -0.05 -0.05 0.00 8 8 0.10 -0.01 0.02 -0.02 0.03 -0.04 -0.13 -0.02 -0.02 9 8 0.05 0.05 0.08 0.02 -0.01 0.00 0.02 -0.05 -0.09 10 1 -0.09 -0.06 -0.10 -0.03 0.07 -0.04 0.21 0.00 -0.05 11 1 -0.02 0.08 -0.06 0.07 0.09 0.00 -0.08 0.01 -0.05 12 1 0.16 -0.27 -0.28 0.05 0.24 0.26 0.11 0.04 0.05 13 1 -0.12 -0.20 0.27 -0.10 0.04 -0.22 0.14 0.07 0.08 14 1 0.57 0.24 0.15 0.16 0.08 -0.05 0.63 0.28 0.49 15 1 -0.11 -0.15 0.31 -0.01 0.71 -0.44 0.25 -0.19 -0.14 13 14 15 A A A Frequencies -- 620.5081 648.4034 666.9305 Red. masses -- 2.7554 1.9349 3.2853 Frc consts -- 0.6251 0.4793 0.8610 IR Inten -- 59.4101 105.9434 49.6749 Dip. str. -- 381.9620 651.8323 297.1419 Rot. str. -- 256.8599 -112.2905 -28.2002 E-M angle -- 46.1224 103.9282 95.0102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 -0.03 0.08 0.02 0.04 -0.16 -0.01 -0.09 2 6 0.04 -0.10 -0.15 0.05 0.01 0.03 -0.10 0.00 0.04 3 8 -0.03 0.06 0.01 -0.03 -0.03 0.02 0.02 -0.05 0.02 4 6 0.09 0.02 -0.06 0.01 0.02 -0.10 -0.06 0.10 0.10 5 6 -0.00 0.03 0.02 -0.04 0.11 -0.09 0.06 0.16 -0.04 6 8 -0.03 0.18 0.02 -0.02 0.00 -0.03 0.08 -0.06 0.05 7 8 0.03 -0.07 0.16 -0.04 -0.02 -0.01 0.07 0.10 -0.03 8 8 -0.02 0.00 0.03 0.06 -0.04 0.05 -0.12 -0.08 -0.01 9 8 -0.00 -0.04 -0.01 -0.05 -0.07 0.08 0.14 -0.09 0.00 10 1 0.12 -0.17 -0.16 -0.03 0.05 0.07 0.07 -0.12 -0.01 11 1 -0.11 0.17 -0.10 -0.05 -0.00 -0.01 0.00 -0.17 0.04 12 1 0.15 0.01 -0.07 -0.02 -0.16 -0.25 0.00 -0.19 -0.15 13 1 0.19 0.05 0.02 0.09 -0.01 0.10 -0.10 -0.04 0.36 14 1 -0.59 -0.47 -0.12 0.23 0.09 0.22 -0.27 -0.01 -0.39 15 1 0.07 0.20 -0.21 -0.15 0.73 -0.38 0.26 0.38 -0.37 16 17 18 A A A Frequencies -- 772.6618 815.9396 909.9267 Red. masses -- 3.8623 4.0776 3.2479 Frc consts -- 1.3585 1.5994 1.5844 IR Inten -- 50.7687 24.9715 9.3191 Dip. str. -- 262.1284 122.0941 40.8578 Rot. str. -- 29.2243 -3.0942 -25.3202 E-M angle -- 75.5427 91.7816 147.8635 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.08 -0.03 -0.13 -0.11 -0.14 0.05 0.06 0.09 2 6 -0.11 0.05 0.05 0.14 0.13 0.15 0.03 -0.16 -0.09 3 8 0.02 0.09 -0.06 -0.01 0.01 -0.03 0.03 0.11 -0.08 4 6 -0.21 0.03 0.13 0.01 0.09 0.20 -0.02 -0.14 0.23 5 6 0.04 0.04 -0.00 -0.04 -0.08 -0.14 -0.01 0.15 -0.14 6 8 0.05 0.07 -0.18 0.06 0.04 -0.01 -0.05 -0.01 0.04 7 8 -0.04 -0.12 0.09 0.03 -0.02 0.05 -0.02 0.03 -0.03 8 8 -0.05 -0.02 -0.02 0.11 -0.07 -0.12 0.02 -0.06 -0.02 9 8 0.11 -0.00 0.01 -0.17 0.01 0.03 -0.01 -0.03 0.02 10 1 -0.18 0.18 0.03 0.52 0.09 -0.05 0.15 -0.08 -0.18 11 1 0.11 -0.04 0.05 -0.03 -0.08 -0.02 0.07 0.18 -0.07 12 1 -0.18 -0.12 -0.00 0.05 0.01 0.12 -0.54 0.07 0.42 13 1 -0.37 -0.10 0.22 -0.12 -0.00 0.23 0.30 0.24 -0.19 14 1 -0.06 -0.38 0.53 -0.08 -0.13 0.08 0.03 0.13 -0.14 15 1 0.12 0.02 -0.01 -0.54 0.11 0.20 -0.13 0.03 0.06 19 20 21 A A A Frequencies -- 945.6603 1041.3534 1106.1724 Red. masses -- 3.1207 2.1970 3.7277 Frc consts -- 1.6443 1.4037 2.6874 IR Inten -- 8.5171 3.6723 406.1003 Dip. str. -- 35.9307 14.0685 1464.5960 Rot. str. -- 13.5958 3.5131 -108.6251 E-M angle -- 71.4593 83.8510 98.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.11 0.01 0.00 0.04 -0.03 0.10 -0.03 2 6 -0.09 -0.08 -0.18 0.21 -0.06 -0.03 0.04 0.23 -0.22 3 8 0.01 -0.07 0.09 -0.00 -0.00 -0.02 0.04 -0.17 0.15 4 6 -0.01 0.22 0.12 -0.18 0.05 -0.03 -0.06 -0.10 0.05 5 6 -0.00 -0.09 -0.02 -0.02 -0.08 0.06 0.02 0.09 -0.04 6 8 -0.04 -0.02 -0.01 -0.03 0.01 0.04 0.03 0.01 -0.04 7 8 -0.02 0.01 -0.03 -0.01 0.03 -0.02 -0.02 -0.11 0.10 8 8 0.03 -0.03 -0.09 -0.02 0.03 0.01 -0.00 -0.01 0.02 9 8 -0.01 0.01 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.02 10 1 -0.06 -0.15 -0.15 0.46 -0.12 -0.14 0.15 0.24 -0.27 11 1 -0.05 0.13 -0.02 -0.09 0.31 -0.18 -0.09 0.30 -0.10 12 1 0.59 0.05 -0.05 -0.35 -0.31 -0.31 -0.01 0.11 0.22 13 1 0.10 0.12 0.55 -0.34 -0.15 0.20 -0.41 -0.15 -0.35 14 1 0.01 0.05 -0.06 0.02 0.10 -0.10 0.10 0.21 -0.30 15 1 -0.24 0.04 0.11 0.02 0.02 0.01 0.07 -0.02 -0.02 22 23 24 A A A Frequencies -- 1144.3128 1173.1501 1245.1876 Red. masses -- 2.5850 2.2739 1.1657 Frc consts -- 1.9943 1.8439 1.0649 IR Inten -- 455.6483 149.2188 17.5035 Dip. str. -- 1588.5188 507.4315 56.0786 Rot. str. -- 42.9516 53.3841 -24.1929 E-M angle -- 85.4943 83.9571 155.3420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.04 0.02 -0.15 0.04 -0.04 -0.02 -0.03 2 6 0.03 0.02 0.04 0.02 0.08 -0.06 0.02 0.03 -0.03 3 8 -0.00 -0.01 -0.01 0.00 -0.03 0.05 0.02 -0.03 0.02 4 6 -0.00 -0.01 -0.01 -0.01 -0.04 0.01 -0.02 0.00 0.02 5 6 -0.21 -0.05 -0.03 -0.08 0.03 -0.04 0.01 -0.04 0.03 6 8 0.03 0.01 -0.04 -0.05 -0.00 0.08 0.00 0.00 0.01 7 8 -0.02 -0.06 0.07 0.05 0.10 -0.13 0.01 0.01 -0.01 8 8 -0.03 0.04 0.06 -0.01 0.01 0.04 0.01 -0.01 -0.03 9 8 0.19 -0.04 -0.07 0.08 -0.02 -0.03 -0.02 0.01 0.01 10 1 -0.09 0.02 0.10 -0.01 0.28 -0.12 -0.42 0.44 0.04 11 1 -0.00 -0.01 -0.01 -0.02 0.09 -0.01 -0.05 0.23 -0.10 12 1 0.04 0.05 0.04 0.18 0.14 0.16 -0.39 -0.18 -0.12 13 1 0.45 0.21 0.16 -0.15 -0.06 -0.14 0.46 0.23 0.21 14 1 0.08 0.18 -0.23 -0.17 -0.45 0.57 -0.02 -0.07 0.09 15 1 -0.62 0.16 0.30 -0.31 0.07 0.15 0.15 -0.03 -0.06 25 26 27 A A A Frequencies -- 1263.0786 1315.2570 1337.6729 Red. masses -- 1.2740 1.5540 1.4745 Frc consts -- 1.1975 1.5839 1.5545 IR Inten -- 35.4188 8.9803 71.2636 Dip. str. -- 111.8692 27.2387 212.5325 Rot. str. -- -9.8116 37.4015 37.9180 E-M angle -- 92.4351 53.5728 58.0778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.01 0.05 0.00 0.03 -0.14 0.03 2 6 0.07 -0.07 0.06 0.03 0.06 -0.00 0.00 -0.06 0.01 3 8 0.02 -0.01 -0.04 -0.01 -0.00 -0.00 -0.01 0.02 0.03 4 6 -0.06 -0.01 0.01 -0.09 -0.04 -0.02 -0.01 0.00 -0.02 5 6 0.00 0.04 -0.02 -0.14 -0.02 -0.04 -0.07 -0.00 -0.02 6 8 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.03 7 8 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.05 0.02 8 8 0.00 -0.01 -0.00 0.04 -0.02 -0.03 0.02 -0.00 -0.01 9 8 -0.00 0.00 0.01 0.02 0.04 0.06 0.02 0.01 0.02 10 1 -0.45 0.03 0.30 0.24 -0.28 0.02 0.08 0.62 -0.31 11 1 -0.14 0.46 -0.29 0.03 -0.13 0.06 0.07 -0.20 0.15 12 1 0.49 0.22 0.18 0.25 0.16 0.14 0.15 0.09 0.05 13 1 -0.16 -0.06 -0.02 0.32 0.16 0.13 -0.05 -0.04 0.02 14 1 0.03 0.08 -0.07 -0.05 -0.16 0.18 0.10 0.37 -0.40 15 1 0.07 -0.02 -0.02 0.64 -0.14 -0.23 0.23 -0.05 -0.08 28 29 30 A A A Frequencies -- 1358.0315 1413.0004 1441.0359 Red. masses -- 1.7169 1.7667 1.3071 Frc consts -- 1.8656 2.0782 1.5992 IR Inten -- 75.3183 84.9584 35.1718 Dip. str. -- 221.2574 239.8676 97.3705 Rot. str. -- -79.7245 -105.7161 30.8009 E-M angle -- 115.7000 132.3670 73.8274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.03 0.03 -0.06 0.02 0.02 -0.04 0.01 2 6 -0.11 -0.10 0.10 -0.05 0.04 -0.01 -0.04 0.03 0.03 3 8 0.04 -0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 4 6 0.06 0.02 -0.02 0.16 0.05 0.03 -0.03 -0.05 -0.10 5 6 -0.05 -0.01 -0.02 -0.15 -0.03 -0.03 0.08 0.02 0.02 6 8 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 7 8 0.02 -0.04 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 8 8 0.00 0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 9 8 0.01 0.00 0.01 0.03 0.01 0.02 -0.02 -0.01 -0.01 10 1 0.41 0.46 -0.41 -0.18 -0.30 0.21 0.23 -0.06 -0.09 11 1 -0.09 0.44 -0.24 -0.07 0.26 -0.16 -0.04 0.16 -0.09 12 1 0.03 -0.01 -0.05 -0.53 0.08 0.09 -0.19 0.48 0.37 13 1 -0.08 -0.05 -0.08 -0.38 -0.32 0.16 0.21 -0.18 0.62 14 1 -0.06 -0.21 0.23 0.02 0.08 -0.09 0.01 0.05 -0.05 15 1 0.10 -0.02 -0.04 0.26 -0.04 -0.09 -0.14 0.03 0.05 31 32 33 A A A Frequencies -- 1455.5775 1769.1942 1778.1129 Red. masses -- 1.5986 10.5123 9.8868 Frc consts -- 1.9956 19.3864 18.4172 IR Inten -- 19.7381 163.2884 825.6871 Dip. str. -- 54.0975 368.2029 1852.5230 Rot. str. -- 11.6379 544.2191 -454.1390 E-M angle -- 82.0223 41.2073 116.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.04 -0.37 -0.01 0.52 -0.21 0.00 0.31 2 6 0.11 -0.09 -0.06 0.04 -0.03 -0.04 0.01 -0.02 0.00 3 8 -0.03 0.03 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.01 4 6 0.02 0.03 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.05 5 6 -0.02 0.01 -0.00 0.13 -0.19 -0.31 -0.19 0.30 0.51 6 8 0.00 -0.02 0.02 0.23 0.02 -0.33 0.13 0.01 -0.20 7 8 0.02 -0.04 0.00 0.03 0.01 -0.05 0.02 0.00 -0.03 8 8 0.00 -0.01 -0.01 -0.10 0.11 0.19 0.15 -0.18 -0.31 9 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.02 -0.04 10 1 -0.30 0.31 -0.01 -0.01 -0.03 0.01 0.12 -0.02 -0.04 11 1 0.11 -0.43 0.26 -0.02 0.09 -0.06 -0.01 0.09 -0.05 12 1 -0.16 0.27 0.21 -0.01 0.04 0.04 0.02 -0.05 -0.06 13 1 -0.31 -0.31 0.32 0.04 -0.02 0.10 -0.09 -0.03 -0.17 14 1 -0.04 -0.18 0.19 -0.07 -0.24 0.27 -0.04 -0.14 0.16 15 1 0.01 -0.00 -0.01 0.21 -0.04 -0.08 -0.35 0.07 0.13 34 35 36 A A A Frequencies -- 3002.0718 3071.0473 3118.4050 Red. masses -- 1.0814 1.0642 1.0984 Frc consts -- 5.7424 5.9133 6.2931 IR Inten -- 30.7411 3.7587 3.9123 Dip. str. -- 40.8513 4.8826 5.0050 Rot. str. -- 11.7850 3.2082 -4.7720 E-M angle -- 14.6192 63.8331 123.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.04 -0.03 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.02 0.02 -0.07 0.04 -0.08 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -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 0.45 0.33 0.82 0.03 0.02 0.05 0.01 0.01 0.01 11 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.01 0.04 -0.04 0.04 -0.58 0.67 -0.01 0.28 -0.35 13 1 0.02 -0.03 -0.01 -0.23 0.37 0.13 -0.45 0.71 0.29 14 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3717.9897 3731.3185 3737.0418 Red. masses -- 1.0652 1.0645 1.0647 Frc consts -- 8.6756 8.7320 8.7603 IR Inten -- 141.9510 116.3115 135.7105 Dip. str. -- 152.3133 124.3563 144.8748 Rot. str. -- -12.0357 0.1029 8.4573 E-M angle -- 91.4113 89.9812 87.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -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 8 0.04 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 -0.02 8 8 -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 -0.03 -0.03 -0.05 -0.00 -0.00 -0.00 10 1 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.64 0.20 0.74 -0.01 0.00 0.01 0.01 -0.00 -0.01 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.61 0.70 0.37 15 1 -0.01 -0.01 -0.01 0.47 0.48 0.74 0.01 0.01 0.02 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 134.02152 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 687.647461508.903351683.59537 X 1.00000 -0.00130 0.00179 Y 0.00128 0.99990 0.01433 Z -0.00181 -0.01433 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12596 0.05740 0.05145 Rotational constants (GHZ): 2.62452 1.19606 1.07196 Zero-point vibrational energy 288861.5 (Joules/Mol) 69.03955 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.26 131.06 146.74 219.61 342.13 (Kelvin) 425.05 483.13 543.26 684.15 706.88 762.43 818.33 892.77 932.91 959.56 1111.69 1173.96 1309.18 1360.59 1498.28 1591.54 1646.41 1687.90 1791.55 1817.29 1892.36 1924.61 1953.90 2032.99 2073.33 2094.25 2545.48 2558.31 4319.31 4418.55 4486.69 5349.36 5368.54 5376.77 Zero-point correction= 0.110022 (Hartree/Particle) Thermal correction to Energy= 0.119174 Thermal correction to Enthalpy= 0.120118 Thermal correction to Gibbs Free Energy= 0.075016 Sum of electronic and zero-point Energies= -532.349016 Sum of electronic and thermal Energies= -532.339864 Sum of electronic and thermal Enthalpies= -532.338920 Sum of electronic and thermal Free Energies= -532.384021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.783 32.403 94.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.591 Rotational 0.889 2.981 28.948 Vibrational 73.005 26.441 25.385 Vibration 1 0.594 1.982 5.412 Vibration 2 0.602 1.956 3.637 Vibration 3 0.604 1.948 3.416 Vibration 4 0.619 1.900 2.639 Vibration 5 0.656 1.783 1.819 Vibration 6 0.690 1.682 1.443 Vibration 7 0.717 1.604 1.232 Vibration 8 0.748 1.518 1.049 Vibration 9 0.832 1.304 0.722 Vibration 10 0.847 1.269 0.680 Vibration 11 0.885 1.184 0.587 Vibration 12 0.925 1.099 0.507 Vibration 13 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.312494D-34 -34.505158 -79.451063 Total V=0 0.126238D+17 16.101189 37.074357 Vib (Bot) 0.108305D-47 -47.965352 -110.444304 Vib (Bot) 1 0.559012D+01 0.747421 1.721000 Vib (Bot) 2 0.225673D+01 0.353479 0.813915 Vib (Bot) 3 0.201152D+01 0.303525 0.698893 Vib (Bot) 4 0.132744D+01 0.123015 0.283252 Vib (Bot) 5 0.825419D+00 -0.083325 -0.191864 Vib (Bot) 6 0.645381D+00 -0.190184 -0.437914 Vib (Bot) 7 0.554441D+00 -0.256145 -0.589795 Vib (Bot) 8 0.479653D+00 -0.319073 -0.734692 Vib (Bot) 9 0.353071D+00 -0.452137 -1.041085 Vib (Bot) 10 0.337095D+00 -0.472247 -1.087390 Vib (Bot) 11 0.301822D+00 -0.520250 -1.197919 Vib (Bot) 12 0.270923D+00 -0.567154 -1.305921 Vib (Bot) 13 0.235552D+00 -0.627913 -1.445823 Vib (V=0) 0.437517D+03 2.640995 6.081116 Vib (V=0) 1 0.611243D+01 0.786214 1.810325 Vib (V=0) 2 0.281145D+01 0.448931 1.033701 Vib (V=0) 3 0.257273D+01 0.410395 0.944970 Vib (V=0) 4 0.191848D+01 0.282958 0.651535 Vib (V=0) 5 0.146505D+01 0.165852 0.381888 Vib (V=0) 6 0.131640D+01 0.119389 0.274904 Vib (V=0) 7 0.124660D+01 0.095726 0.220416 Vib (V=0) 8 0.119287D+01 0.076593 0.176361 Vib (V=0) 9 0.111209D+01 0.046142 0.106245 Vib (V=0) 10 0.110302D+01 0.042583 0.098052 Vib (V=0) 11 0.108403D+01 0.035043 0.080690 Vib (V=0) 12 0.106868D+01 0.028848 0.066426 Vib (V=0) 13 0.105271D+01 0.022307 0.051365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.609840D+08 7.785216 17.926122 Rotational 0.473127D+06 5.674978 13.067120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023133 -0.000155173 0.000018574 2 6 -0.000016752 0.000044787 0.000010450 3 8 0.000007410 0.000000741 -0.000012197 4 6 0.000001450 -0.000017229 -0.000016503 5 6 0.000085136 -0.000048443 0.000008904 6 8 -0.000035574 0.000071106 -0.000013403 7 8 -0.000015115 0.000068922 -0.000010329 8 8 -0.000042150 0.000024601 0.000015152 9 8 -0.000030602 0.000010110 -0.000001099 10 1 0.000002661 0.000004855 0.000006921 11 1 0.000000760 -0.000010722 0.000000273 12 1 -0.000002615 0.000009716 -0.000004985 13 1 -0.000005818 -0.000005428 0.000004631 14 1 0.000015853 0.000006306 0.000011608 15 1 0.000012223 -0.000004149 -0.000017996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155173 RMS 0.000034757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077557 RMS 0.000017683 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 --- 0.00079 0.00234 0.00586 0.01197 0.01706 Eigenvalues --- 0.01839 0.03458 0.04017 0.04615 0.05028 Eigenvalues --- 0.05205 0.06063 0.07207 0.08050 0.10994 Eigenvalues --- 0.14482 0.14865 0.16068 0.18051 0.19765 Eigenvalues --- 0.20829 0.21371 0.22891 0.23935 0.24723 Eigenvalues --- 0.30649 0.31584 0.33548 0.34278 0.34647 Eigenvalues --- 0.35914 0.39067 0.40557 0.42375 0.50292 Eigenvalues --- 0.50620 0.50771 0.84320 0.84980 Angle between quadratic step and forces= 71.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027891 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87404 0.00000 0.00000 -0.00001 -0.00001 2.87404 R2 2.28219 0.00008 0.00000 0.00015 0.00015 2.28233 R3 2.52179 -0.00006 0.00000 -0.00023 -0.00023 2.52157 R4 2.66667 -0.00001 0.00000 -0.00004 -0.00004 2.66663 R5 2.87866 0.00001 0.00000 0.00002 0.00002 2.87868 R6 2.07246 -0.00001 0.00000 -0.00000 -0.00000 2.07245 R7 1.82880 -0.00001 0.00000 0.00000 0.00000 1.82880 R8 2.84661 0.00000 0.00000 -0.00000 -0.00000 2.84660 R9 2.06260 -0.00001 0.00000 -0.00003 -0.00003 2.06258 R10 2.05657 -0.00001 0.00000 -0.00002 -0.00002 2.05655 R11 2.28183 0.00005 0.00000 0.00009 0.00009 2.28192 R12 2.53696 -0.00003 0.00000 -0.00012 -0.00012 2.53685 R13 1.83136 -0.00002 0.00000 -0.00003 -0.00003 1.83133 R14 1.83192 -0.00002 0.00000 -0.00003 -0.00003 1.83189 A1 2.14217 -0.00003 0.00000 -0.00022 -0.00022 2.14195 A2 1.96840 0.00004 0.00000 0.00027 0.00027 1.96866 A3 2.17068 -0.00001 0.00000 -0.00005 -0.00005 2.17063 A4 1.91277 -0.00000 0.00000 0.00002 0.00002 1.91278 A5 1.99358 0.00000 0.00000 0.00003 0.00003 1.99361 A6 1.84089 0.00000 0.00000 0.00001 0.00001 1.84089 A7 1.92282 0.00001 0.00000 0.00013 0.00013 1.92295 A8 1.91740 -0.00001 0.00000 -0.00006 -0.00006 1.91734 A9 1.87355 -0.00001 0.00000 -0.00014 -0.00014 1.87341 A10 1.86461 -0.00002 0.00000 -0.00013 -0.00013 1.86448 A11 1.97306 0.00001 0.00000 -0.00000 -0.00000 1.97305 A12 1.92440 -0.00001 0.00000 -0.00010 -0.00010 1.92429 A13 1.90536 0.00000 0.00000 0.00009 0.00009 1.90546 A14 1.87852 -0.00000 0.00000 0.00002 0.00002 1.87854 A15 1.91436 -0.00001 0.00000 -0.00003 -0.00003 1.91434 A16 1.86498 0.00000 0.00000 0.00002 0.00002 1.86500 A17 2.18176 -0.00000 0.00000 -0.00008 -0.00008 2.18168 A18 1.95342 0.00002 0.00000 0.00014 0.00014 1.95355 A19 2.14769 -0.00001 0.00000 -0.00005 -0.00005 2.14763 A20 1.90155 -0.00000 0.00000 0.00001 0.00001 1.90155 A21 1.89256 -0.00000 0.00000 -0.00002 -0.00002 1.89254 D1 0.16484 -0.00001 0.00000 0.00020 0.00020 0.16504 D2 2.33181 0.00001 0.00000 0.00041 0.00041 2.33222 D3 -1.89830 0.00000 0.00000 0.00026 0.00026 -1.89804 D4 -3.04106 -0.00000 0.00000 0.00021 0.00021 -3.04085 D5 -0.87409 0.00001 0.00000 0.00042 0.00042 -0.87367 D6 1.17898 0.00000 0.00000 0.00027 0.00027 1.17925 D7 -3.09519 -0.00001 0.00000 -0.00031 -0.00031 -3.09550 D8 -0.01913 -0.00001 0.00000 -0.00031 -0.00031 -0.01944 D9 -0.13430 0.00000 0.00000 -0.00018 -0.00018 -0.13448 D10 -2.34202 -0.00001 0.00000 -0.00033 -0.00033 -2.34235 D11 1.88065 0.00000 0.00000 -0.00020 -0.00020 1.88045 D12 -0.98202 -0.00000 0.00000 -0.00023 -0.00023 -0.98226 D13 1.12153 -0.00000 0.00000 -0.00029 -0.00029 1.12125 D14 -3.11787 -0.00000 0.00000 -0.00026 -0.00026 -3.11814 D15 1.17956 0.00000 0.00000 -0.00009 -0.00009 1.17947 D16 -3.00007 0.00001 0.00000 -0.00014 -0.00014 -3.00021 D17 -0.95629 0.00000 0.00000 -0.00012 -0.00012 -0.95641 D18 -3.01629 -0.00000 0.00000 -0.00017 -0.00017 -3.01646 D19 -0.91273 -0.00000 0.00000 -0.00022 -0.00022 -0.91295 D20 1.13105 -0.00000 0.00000 -0.00020 -0.00020 1.13085 D21 0.41395 -0.00000 0.00000 0.00044 0.00044 0.41438 D22 -2.75417 -0.00000 0.00000 0.00047 0.00047 -2.75370 D23 -1.71555 0.00000 0.00000 0.00056 0.00056 -1.71499 D24 1.39952 0.00000 0.00000 0.00059 0.00059 1.40012 D25 2.54476 0.00000 0.00000 0.00053 0.00053 2.54530 D26 -0.62335 0.00000 0.00000 0.00057 0.00057 -0.62278 D27 -3.09541 -0.00000 0.00000 -0.00025 -0.00025 -3.09566 D28 0.02027 -0.00000 0.00000 -0.00022 -0.00022 0.02005 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-4.218462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2077 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.3345 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5233 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0967 -DE/DX = 0.0 ! ! R7 R(3,11) 0.9678 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5064 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0915 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2075 -DE/DX = 0.0001 ! ! R12 R(5,9) 1.3425 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9691 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7373 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.7808 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.3706 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.5934 -DE/DX = 0.0 ! ! A5 A(1,2,4) 114.2237 -DE/DX = 0.0 ! ! A6 A(1,2,10) 105.475 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.1698 -DE/DX = 0.0 ! ! A8 A(3,2,10) 109.8588 -DE/DX = 0.0 ! ! A9 A(4,2,10) 107.3465 -DE/DX = 0.0 ! ! A10 A(2,3,11) 106.8341 -DE/DX = 0.0 ! ! A11 A(2,4,5) 113.0478 -DE/DX = 0.0 ! ! A12 A(2,4,12) 110.2598 -DE/DX = 0.0 ! ! A13 A(2,4,13) 109.1693 -DE/DX = 0.0 ! ! A14 A(5,4,12) 107.6311 -DE/DX = 0.0 ! ! A15 A(5,4,13) 109.6849 -DE/DX = 0.0 ! ! A16 A(12,4,13) 106.8555 -DE/DX = 0.0 ! ! A17 A(4,5,8) 125.0057 -DE/DX = 0.0 ! ! A18 A(4,5,9) 111.9226 -DE/DX = 0.0 ! ! A19 A(8,5,9) 123.0534 -DE/DX = 0.0 ! ! A20 A(1,7,14) 108.9506 -DE/DX = 0.0 ! ! A21 A(5,9,15) 108.4356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 9.4446 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 133.6029 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -108.7648 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -174.2399 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -50.0815 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 67.5508 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) -177.3413 -DE/DX = 0.0 ! ! D8 D(6,1,7,14) -1.0962 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) -7.6948 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) -134.1878 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 107.753 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) -56.2658 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) 64.2591 -DE/DX = 0.0 ! ! D14 D(1,2,4,13) -178.641 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) 67.5836 -DE/DX = 0.0 ! ! D16 D(3,2,4,12) -171.8915 -DE/DX = 0.0 ! ! D17 D(3,2,4,13) -54.7916 -DE/DX = 0.0 ! ! D18 D(10,2,4,5) -172.8206 -DE/DX = 0.0 ! ! D19 D(10,2,4,12) -52.2957 -DE/DX = 0.0 ! ! D20 D(10,2,4,13) 64.8042 -DE/DX = 0.0 ! ! D21 D(2,4,5,8) 23.7173 -DE/DX = 0.0 ! ! D22 D(2,4,5,9) -157.8023 -DE/DX = 0.0 ! ! D23 D(12,4,5,8) -98.2937 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) 80.1866 -DE/DX = 0.0 ! ! D25 D(13,4,5,8) 145.8041 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) -35.7155 -DE/DX = 0.0 ! ! D27 D(4,5,9,15) -177.3537 -DE/DX = 0.0 ! ! D28 D(8,5,9,15) 1.1612 -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 0.150591D+01 0.382763D+01 0.127676D+02 x 0.169565D+00 0.430992D+00 0.143763D+01 y -0.149499D+01 -0.379989D+01 -0.126751D+02 z 0.632600D-01 0.160791D+00 0.536340D+00 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 0.799337D+02 0.118449D+02 0.131793D+02 aniso 0.163199D+02 0.241835D+01 0.269078D+01 xx 0.845812D+02 0.125336D+02 0.139456D+02 yx -0.655197D+01 -0.970901D+00 -0.108027D+01 yy 0.790538D+02 0.117146D+02 0.130342D+02 zx 0.487582D+01 0.722523D+00 0.803915D+00 zy -0.194755D+01 -0.288597D+00 -0.321108D+00 zz 0.761660D+02 0.112866D+02 0.125581D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01732719 -0.02660891 -0.04118030 6 2.84499430 0.29641763 0.35890811 8 4.05969488 0.54393919 -2.00210170 6 3.55131899 2.49772102 2.07414861 6 2.51029734 4.98984719 1.17484693 8 -0.90692035 -0.36697841 -2.09989049 8 -1.27958390 -0.04025621 2.12152171 8 0.68550750 5.23647172 -0.17276907 8 3.82151708 6.95396422 2.10173752 1 3.47324530 -1.44258746 1.29498701 1 2.79860522 0.21097625 -3.28400676 1 2.83723771 2.17428551 3.98197809 1 5.59975718 2.61321145 2.21573753 1 -3.04962676 -0.33023195 1.75173630 1 3.02663034 8.50246171 1.53054877 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150591D+01 0.382763D+01 0.127676D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.150591D+01 0.382763D+01 0.127676D+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 0.799337D+02 0.118449D+02 0.131793D+02 aniso 0.163199D+02 0.241835D+01 0.269078D+01 xx 0.819846D+02 0.121489D+02 0.135174D+02 yx 0.500967D+01 0.742357D+00 0.825984D+00 yy 0.770242D+02 0.114138D+02 0.126996D+02 zx 0.688869D+01 0.102080D+01 0.113579D+01 zy 0.308616D+01 0.457321D+00 0.508838D+00 zz 0.807921D+02 0.119722D+02 0.133208D+02 ---------------------------------------------------------------------- 1\1\GINC-CH-RZEPA-IMAC1\Freq\RB3LYP\def2TZVPP\C4H6O5\HRZEPA\16-Dec-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq\\Title Card Required\\0,1\C,0.0050932834,0.0218545358,-0.01592664 2\C,1.5254006414,-0.0185445614,-0.0058213072\O,2.033740919,1.297845628 4,-0.0006507703\C,2.1217924469,-0.8164267205,1.1466577358\C,1.66550029 15,-0.331638116,2.4979142128\O,-0.6200379086,1.0411545881,-0.185429620 2\O,-0.5447610695,-1.1883184615,0.1022569707\O,0.6453149261,0.27979997 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0075299,-0.00004395,-0.00003004,-0.00001849,-0.13821139,0.12268114,0.4 0593748\\-0.00002313,0.00015517,-0.00001857,0.00001675,-0.00004479,-0. 00001045,-0.00000741,-0.00000074,0.00001220,-0.00000145,0.00001723,0.0 0001650,-0.00008514,0.00004844,-0.00000890,0.00003557,-0.00007111,0.00 001340,0.00001511,-0.00006892,0.00001033,0.00004215,-0.00002460,-0.000 01515,0.00003060,-0.00001011,0.00000110,-0.00000266,-0.00000485,-0.000 00692,-0.00000076,0.00001072,-0.00000027,0.00000261,-0.00000972,0.0000 0499,0.00000582,0.00000543,-0.00000463,-0.00001585,-0.00000631,-0.0000 1161,-0.00001222,0.00000415,0.00001800\\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 7 hours 21 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 31 minutes 11.8 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 16 10:58:07 2019.