Entering Gaussian System, Link 0=g16 Input=L-malic-acid2.gjf Output=L-malic-acid2.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-3959.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 3960. 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 15-Dec-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=16GB %chk=M2.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 1.5286 0. 0. O 2.0238 1.3453 0. C 2.0649 -0.7042 1.2372 C 1.9982 -2.1921 1.0632 O -0.7478 -0.7862 0.555 O -0.4988 1.0166 -0.7439 O 1.8398 -2.8047 0.021 O 2.1769 -2.8483 2.2258 H 1.8685 -0.4728 -0.9275 H 1.4848 1.8225 -0.6621 H 3.1119 -0.4306 1.4101 H 1.4905 -0.4157 2.1253 H -1.4713 0.9044 -0.6712 H 2.1051 -3.7959 1.9855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5286 estimate D2E/DX2 ! ! R2 R(1,6) 1.2187 estimate D2E/DX2 ! ! R3 R(1,7) 1.3549 estimate D2E/DX2 ! ! R4 R(2,3) 1.4335 estimate D2E/DX2 ! ! R5 R(2,4) 1.5212 estimate D2E/DX2 ! ! R6 R(2,10) 1.0951 estimate D2E/DX2 ! ! R7 R(3,11) 0.9781 estimate D2E/DX2 ! ! R8 R(4,5) 1.4995 estimate D2E/DX2 ! ! R9 R(4,12) 1.0959 estimate D2E/DX2 ! ! R10 R(4,13) 1.0963 estimate D2E/DX2 ! ! R11 R(5,8) 1.2192 estimate D2E/DX2 ! ! R12 R(5,9) 1.3469 estimate D2E/DX2 ! ! R13 R(7,14) 0.9816 estimate D2E/DX2 ! ! R14 R(9,15) 0.9802 estimate D2E/DX2 ! ! A1 A(2,1,6) 127.8489 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.6018 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.5421 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.2085 estimate D2E/DX2 ! ! A5 A(1,2,4) 110.6428 estimate D2E/DX2 ! ! A6 A(1,2,10) 108.0816 estimate D2E/DX2 ! ! A7 A(3,2,4) 108.2181 estimate D2E/DX2 ! ! A8 A(3,2,10) 107.3337 estimate D2E/DX2 ! ! A9 A(4,2,10) 112.3039 estimate D2E/DX2 ! ! A10 A(2,3,11) 105.5156 estimate D2E/DX2 ! ! A11 A(2,4,5) 110.4427 estimate D2E/DX2 ! ! A12 A(2,4,12) 110.4603 estimate D2E/DX2 ! ! A13 A(2,4,13) 110.6279 estimate D2E/DX2 ! ! A14 A(5,4,12) 107.9707 estimate D2E/DX2 ! ! A15 A(5,4,13) 109.3787 estimate D2E/DX2 ! ! A16 A(12,4,13) 107.8822 estimate D2E/DX2 ! ! A17 A(4,5,8) 127.1221 estimate D2E/DX2 ! ! A18 A(4,5,9) 112.1698 estimate D2E/DX2 ! ! A19 A(8,5,9) 120.6822 estimate D2E/DX2 ! ! A20 A(1,7,14) 103.7862 estimate D2E/DX2 ! ! A21 A(5,9,15) 104.457 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -144.7807 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -25.1327 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 98.2088 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 36.1949 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 155.8429 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -80.8156 estimate D2E/DX2 ! ! D7 D(2,1,7,14) 179.544 estimate D2E/DX2 ! ! D8 D(6,1,7,14) 0.4384 estimate D2E/DX2 ! ! D9 D(1,2,3,11) -44.6319 estimate D2E/DX2 ! ! D10 D(4,2,3,11) -165.7392 estimate D2E/DX2 ! ! D11 D(10,2,3,11) 72.8425 estimate D2E/DX2 ! ! D12 D(1,2,4,5) 78.98 estimate D2E/DX2 ! ! D13 D(1,2,4,12) -161.6461 estimate D2E/DX2 ! ! D14 D(1,2,4,13) -42.2639 estimate D2E/DX2 ! ! D15 D(3,2,4,5) -160.1821 estimate D2E/DX2 ! ! D16 D(3,2,4,12) -40.8082 estimate D2E/DX2 ! ! D17 D(3,2,4,13) 78.5739 estimate D2E/DX2 ! ! D18 D(10,2,4,5) -41.8854 estimate D2E/DX2 ! ! D19 D(10,2,4,12) 77.4885 estimate D2E/DX2 ! ! D20 D(10,2,4,13) -163.1294 estimate D2E/DX2 ! ! D21 D(2,4,5,8) 15.7194 estimate D2E/DX2 ! ! D22 D(2,4,5,9) -166.1429 estimate D2E/DX2 ! ! D23 D(12,4,5,8) -105.1503 estimate D2E/DX2 ! ! D24 D(12,4,5,9) 72.9875 estimate D2E/DX2 ! ! D25 D(13,4,5,8) 137.7022 estimate D2E/DX2 ! ! D26 D(13,4,5,9) -44.16 estimate D2E/DX2 ! ! D27 D(4,5,9,15) 179.5491 estimate D2E/DX2 ! ! D28 D(8,5,9,15) -2.1774 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 1.528600 0.000000 0.000000 3 8 0 2.023800 1.345300 0.000000 4 6 0 2.064900 -0.704200 1.237200 5 6 0 1.998200 -2.192100 1.063200 6 8 0 -0.747800 -0.786200 0.555000 7 8 0 -0.498800 1.016600 -0.743900 8 8 0 1.839800 -2.804700 0.021000 9 8 0 2.176900 -2.848300 2.225800 10 1 0 1.868500 -0.472800 -0.927500 11 1 0 1.484800 1.822500 -0.662100 12 1 0 3.111900 -0.430600 1.410100 13 1 0 1.490500 -0.415700 2.125300 14 1 0 -1.471300 0.904400 -0.671200 15 1 0 2.105100 -3.795900 1.985500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528600 0.000000 3 O 2.430144 1.433546 0.000000 4 C 2.508062 1.521243 2.394327 0.000000 5 C 3.150952 2.481173 3.693812 1.499524 0.000000 6 O 1.218745 2.471464 3.540210 2.895411 3.126554 7 O 1.354867 2.386884 2.650461 3.668578 4.449312 8 O 3.354347 2.821990 4.154130 2.437604 1.219242 9 O 4.219703 3.672505 4.750148 2.363692 1.346912 10 H 2.138946 1.095138 2.046915 2.185874 2.633572 11 H 2.442235 1.939536 0.978068 3.213731 4.399688 12 H 3.443504 2.163478 2.515187 1.095883 2.112711 13 H 2.628935 2.165908 2.811126 1.096307 2.131059 14 H 1.852882 3.204348 3.586172 4.328313 4.963254 15 H 4.773103 4.322432 5.511874 3.181223 1.853170 6 7 8 9 10 6 O 0.000000 7 O 2.235896 0.000000 8 O 3.324932 4.544937 0.000000 9 O 3.949392 5.560210 2.230847 0.000000 10 H 3.023417 2.802879 2.517585 3.959976 0.000000 11 H 3.642959 2.142623 4.690803 5.534920 2.342235 12 H 3.969248 4.446488 3.030543 2.717511 2.648056 13 H 2.759185 3.773739 3.202719 2.529583 3.076643 14 H 2.210237 0.981647 5.019955 5.982034 3.621689 15 H 4.386760 6.114742 2.216331 0.980227 4.425443 11 12 13 14 15 11 H 0.000000 12 H 3.466688 0.000000 13 H 3.574797 1.772194 0.000000 14 H 3.095403 5.207663 4.281978 0.000000 15 H 6.241873 3.559491 3.438463 6.476227 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 1.301977 -0.640258 -0.080821 2 6 0 0.624622 0.682370 0.277597 3 8 0 1.481271 1.783108 -0.053437 4 6 0 -0.677070 0.844329 -0.492821 5 6 0 -1.767232 0.036087 0.145037 6 8 0 0.779833 -1.657820 -0.501859 7 8 0 2.637268 -0.593795 0.143909 8 8 0 -1.765209 -0.449062 1.263597 9 8 0 -2.841875 -0.090386 -0.657034 10 1 0 0.471235 0.702856 1.361747 11 1 0 2.369810 1.528536 0.266424 12 1 0 -0.992153 1.893935 -0.496215 13 1 0 -0.551243 0.527258 -1.534705 14 1 0 2.949030 -1.488395 -0.113239 15 1 0 -3.470765 -0.635716 -0.139387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8420805 1.0599734 0.8969806 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 469.6748053143 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 = 469.6533282196 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 1.301977 -0.640258 -0.080821 2 C 2 1.9255 1.100 0.624622 0.682370 0.277597 3 O 3 1.7500 1.100 1.481271 1.783108 -0.053437 4 C 4 1.9255 1.100 -0.677070 0.844329 -0.492821 5 C 5 1.9255 1.100 -1.767232 0.036087 0.145037 6 O 6 1.7500 1.100 0.779833 -1.657820 -0.501859 7 O 7 1.7500 1.100 2.637268 -0.593795 0.143909 8 O 8 1.7500 1.100 -1.765209 -0.449062 1.263597 9 O 9 1.7500 1.100 -2.841875 -0.090386 -0.657034 10 H 10 1.4430 1.100 0.471235 0.702856 1.361747 11 H 11 1.4430 1.100 2.369810 1.528536 0.266424 12 H 12 1.4430 1.100 -0.992153 1.893935 -0.496215 13 H 13 1.4430 1.100 -0.551243 0.527258 -1.534705 14 H 14 1.4430 1.100 2.949030 -1.488395 -0.113239 15 H 15 1.4430 1.100 -3.470765 -0.635716 -0.139387 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8775 LenP2D= 19979. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.09D-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= 5427075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1324 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1339 330. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -532.449891224 A.U. after 20 cycles NFock= 20 Conv=0.41D-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 -- -19.19596 -19.18637 -19.14789 -19.14256 -19.13225 Alpha occ. eigenvalues -- -10.32964 -10.32453 -10.26091 -10.20629 -1.13203 Alpha occ. eigenvalues -- -1.12384 -1.04461 -1.03607 -1.02892 -0.81356 Alpha occ. eigenvalues -- -0.72038 -0.64512 -0.59051 -0.55455 -0.53691 Alpha occ. eigenvalues -- -0.51609 -0.50802 -0.48399 -0.47496 -0.45472 Alpha occ. eigenvalues -- -0.43632 -0.43071 -0.41083 -0.39772 -0.38352 Alpha occ. eigenvalues -- -0.34988 -0.34063 -0.32527 -0.30330 -0.28880 Alpha virt. eigenvalues -- -0.03193 -0.01394 0.02353 0.03793 0.06378 Alpha virt. eigenvalues -- 0.06796 0.08484 0.10204 0.13510 0.15878 Alpha virt. eigenvalues -- 0.16106 0.17583 0.17983 0.19503 0.20629 Alpha virt. eigenvalues -- 0.21529 0.23859 0.25229 0.27708 0.29449 Alpha virt. eigenvalues -- 0.29730 0.30563 0.32040 0.33082 0.35056 Alpha virt. eigenvalues -- 0.35992 0.37015 0.37612 0.37964 0.38914 Alpha virt. eigenvalues -- 0.39856 0.40711 0.41941 0.42789 0.43313 Alpha virt. eigenvalues -- 0.45275 0.46635 0.47226 0.48088 0.48949 Alpha virt. eigenvalues -- 0.49797 0.50794 0.52192 0.54132 0.55219 Alpha virt. eigenvalues -- 0.57127 0.59027 0.60579 0.62084 0.64627 Alpha virt. eigenvalues -- 0.65661 0.66781 0.68141 0.70476 0.71694 Alpha virt. eigenvalues -- 0.72873 0.75669 0.78075 0.79174 0.81936 Alpha virt. eigenvalues -- 0.82884 0.84289 0.85206 0.86545 0.89538 Alpha virt. eigenvalues -- 0.91476 0.93553 0.94377 0.96477 0.99142 Alpha virt. eigenvalues -- 1.00096 1.00923 1.02301 1.05351 1.07368 Alpha virt. eigenvalues -- 1.09045 1.09427 1.12782 1.15076 1.16729 Alpha virt. eigenvalues -- 1.17473 1.18574 1.21111 1.24403 1.26399 Alpha virt. eigenvalues -- 1.27429 1.29254 1.34867 1.36980 1.38529 Alpha virt. eigenvalues -- 1.39950 1.40953 1.42792 1.45917 1.46948 Alpha virt. eigenvalues -- 1.48561 1.49160 1.49578 1.53409 1.56104 Alpha virt. eigenvalues -- 1.58238 1.59707 1.63273 1.64664 1.68846 Alpha virt. eigenvalues -- 1.70797 1.73719 1.77668 1.80184 1.82018 Alpha virt. eigenvalues -- 1.84180 1.87796 1.89519 1.90068 1.91370 Alpha virt. eigenvalues -- 1.93504 1.96332 1.97117 1.98557 1.99530 Alpha virt. eigenvalues -- 2.02133 2.03394 2.04163 2.05667 2.08832 Alpha virt. eigenvalues -- 2.12585 2.16138 2.17369 2.20730 2.22521 Alpha virt. eigenvalues -- 2.27847 2.31061 2.31387 2.34858 2.36602 Alpha virt. eigenvalues -- 2.42898 2.47143 2.52188 2.53747 2.58175 Alpha virt. eigenvalues -- 2.58848 2.61391 2.62657 2.64566 2.67236 Alpha virt. eigenvalues -- 2.68321 2.69638 2.71977 2.74166 2.75122 Alpha virt. eigenvalues -- 2.79018 2.79659 2.84425 2.84829 2.87452 Alpha virt. eigenvalues -- 2.88118 2.91065 2.92670 2.95064 2.97071 Alpha virt. eigenvalues -- 2.98300 2.99736 3.02345 3.04582 3.04991 Alpha virt. eigenvalues -- 3.07760 3.08875 3.10604 3.12258 3.13266 Alpha virt. eigenvalues -- 3.15835 3.17272 3.17705 3.19288 3.19980 Alpha virt. eigenvalues -- 3.21219 3.24104 3.28258 3.30478 3.31933 Alpha virt. eigenvalues -- 3.32597 3.33877 3.34817 3.36431 3.37816 Alpha virt. eigenvalues -- 3.38871 3.41007 3.42312 3.44182 3.46977 Alpha virt. eigenvalues -- 3.48809 3.49256 3.50909 3.54127 3.56529 Alpha virt. eigenvalues -- 3.57963 3.60335 3.61831 3.64835 3.65521 Alpha virt. eigenvalues -- 3.67424 3.70140 3.72746 3.75227 3.78586 Alpha virt. eigenvalues -- 3.80830 3.81825 3.83680 3.87617 3.88887 Alpha virt. eigenvalues -- 3.89335 3.90588 3.94021 3.96802 3.99267 Alpha virt. eigenvalues -- 4.00104 4.02773 4.05453 4.07622 4.09723 Alpha virt. eigenvalues -- 4.12209 4.14215 4.15496 4.19493 4.21196 Alpha virt. eigenvalues -- 4.22874 4.25987 4.27274 4.31436 4.35234 Alpha virt. eigenvalues -- 4.38308 4.39163 4.45054 4.47298 4.50027 Alpha virt. eigenvalues -- 4.52868 4.54600 4.57542 4.63392 4.67112 Alpha virt. eigenvalues -- 4.69995 4.75462 4.75735 4.79494 4.83325 Alpha virt. eigenvalues -- 4.86105 4.86823 4.88554 4.91344 4.97170 Alpha virt. eigenvalues -- 5.04337 5.05820 5.09314 5.13221 5.14405 Alpha virt. eigenvalues -- 5.17206 5.19581 5.21711 5.28613 5.34786 Alpha virt. eigenvalues -- 5.38053 5.39401 5.45657 5.48636 5.49009 Alpha virt. eigenvalues -- 5.50560 5.52359 5.55008 5.59759 5.62922 Alpha virt. eigenvalues -- 5.64642 5.65097 5.68531 5.84148 5.87140 Alpha virt. eigenvalues -- 5.91882 5.93345 5.96234 6.04031 6.14132 Alpha virt. eigenvalues -- 6.16512 6.25742 6.26478 6.32534 6.33171 Alpha virt. eigenvalues -- 6.38241 6.40126 6.42260 6.44192 6.45599 Alpha virt. eigenvalues -- 6.47209 6.50799 6.56684 6.57275 6.63963 Alpha virt. eigenvalues -- 6.64688 6.66736 6.68373 6.70912 6.71736 Alpha virt. eigenvalues -- 6.72441 6.80520 6.82078 6.82842 6.83951 Alpha virt. eigenvalues -- 6.88833 6.90877 6.93621 7.04029 7.05365 Alpha virt. eigenvalues -- 7.06755 7.21621 7.22675 7.30448 7.32585 Alpha virt. eigenvalues -- 7.36090 7.44228 7.47131 7.49895 22.93268 Alpha virt. eigenvalues -- 23.19890 23.26826 23.34977 43.81931 43.84675 Alpha virt. eigenvalues -- 43.87128 43.87968 44.05399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.493249 0.288411 -0.022941 -0.050862 0.004934 0.646795 2 C 0.288411 4.966163 0.284578 0.174912 0.005629 -0.100745 3 O -0.022941 0.284578 7.889281 -0.060312 0.007126 0.004133 4 C -0.050862 0.174912 -0.060312 5.317536 0.164564 0.005193 5 C 0.004934 0.005629 0.007126 0.164564 4.484772 0.012255 6 O 0.646795 -0.100745 0.004133 0.005193 0.012255 7.876584 7 O 0.383324 -0.100375 -0.011964 0.007051 -0.000351 -0.098809 8 O 0.012593 -0.018293 0.000299 -0.095771 0.652929 -0.003388 9 O 0.000683 0.005050 -0.000039 -0.100539 0.404495 -0.000738 10 H -0.016299 0.411085 -0.037515 -0.058232 0.008264 0.003159 11 H -0.014950 -0.037826 0.327635 0.012778 -0.001811 0.000511 12 H 0.007734 -0.024536 0.004090 0.394633 -0.008957 -0.000233 13 H -0.007012 -0.029946 0.005387 0.379842 -0.003418 0.007580 14 H -0.024678 0.018176 -0.000914 -0.000978 -0.000080 0.008383 15 H -0.000172 -0.001032 0.000010 0.016366 -0.028611 -0.000123 7 8 9 10 11 12 1 C 0.383324 0.012593 0.000683 -0.016299 -0.014950 0.007734 2 C -0.100375 -0.018293 0.005050 0.411085 -0.037826 -0.024536 3 O -0.011964 0.000299 -0.000039 -0.037515 0.327635 0.004090 4 C 0.007051 -0.095771 -0.100539 -0.058232 0.012778 0.394633 5 C -0.000351 0.652929 0.404495 0.008264 -0.001811 -0.008957 6 O -0.098809 -0.003388 -0.000738 0.003159 0.000511 -0.000233 7 O 7.789518 -0.000002 -0.000002 0.001080 0.018633 -0.000125 8 O -0.000002 7.906249 -0.104415 0.017752 0.000103 0.001014 9 O -0.000002 -0.104415 7.767551 0.001055 0.000013 0.000666 10 H 0.001080 0.017752 0.001055 0.552615 -0.000771 -0.001290 11 H 0.018633 0.000103 0.000013 -0.000771 0.474367 -0.000279 12 H -0.000125 0.001014 0.000666 -0.001290 -0.000279 0.507811 13 H 0.000147 0.002917 0.004739 0.006598 -0.000320 -0.009829 14 H 0.307520 0.000030 0.000002 -0.000859 -0.000874 0.000035 15 H -0.000002 0.007726 0.304633 -0.000099 -0.000004 -0.000206 13 14 15 1 C -0.007012 -0.024678 -0.000172 2 C -0.029946 0.018176 -0.001032 3 O 0.005387 -0.000914 0.000010 4 C 0.379842 -0.000978 0.016366 5 C -0.003418 -0.000080 -0.028611 6 O 0.007580 0.008383 -0.000123 7 O 0.000147 0.307520 -0.000002 8 O 0.002917 0.000030 0.007726 9 O 0.004739 0.000002 0.304633 10 H 0.006598 -0.000859 -0.000099 11 H -0.000320 -0.000874 -0.000004 12 H -0.009829 0.000035 -0.000206 13 H 0.535892 -0.000174 -0.000599 14 H -0.000174 0.451059 0.000000 15 H -0.000599 0.000000 0.461448 Mulliken charges: 1 1 C 0.299191 2 C 0.158748 3 O -0.388854 4 C -0.106182 5 C 0.298260 6 O -0.360558 7 O -0.295642 8 O -0.379744 9 O -0.283156 10 H 0.113460 11 H 0.222794 12 H 0.129472 13 H 0.108196 14 H 0.243352 15 H 0.240664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.299191 2 C 0.272207 3 O -0.166060 4 C 0.131486 5 C 0.298260 6 O -0.360558 7 O -0.052290 8 O -0.379744 9 O -0.042493 Electronic spatial extent (au): = 1272.6474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4721 Y= 0.5802 Z= -0.3970 Tot= 1.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0932 YY= -55.6611 ZZ= -55.4316 XY= -3.9311 XZ= 2.6248 YZ= 1.2848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6354 YY= -5.9325 ZZ= -5.7029 XY= -3.9311 XZ= 2.6248 YZ= 1.2848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6366 YYY= -6.3970 ZZZ= -4.2910 XYY= 1.1099 XXY= -22.8085 XXZ= 0.6374 XZZ= 10.9811 YZZ= 2.6959 YYZ= 3.6537 XYZ= 0.2545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.8274 YYYY= -375.7715 ZZZZ= -158.9752 XXXY= 10.9537 XXXZ= -14.4467 YYYX= -23.0372 YYYZ= -2.6071 ZZZX= 9.2252 ZZZY= 4.3168 XXYY= -175.8919 XXZZ= -216.1806 YYZZ= -87.4458 XXYZ= 16.4604 YYXZ= 7.4722 ZZXY= -3.2058 N-N= 4.696533282196D+02 E-N=-2.190821089354D+03 KE= 5.299262652427D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8775 LenP2D= 19979. 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 -0.018370389 -0.005893265 -0.000280784 2 6 0.002965834 0.013469629 0.002742849 3 8 -0.012483406 0.002000283 -0.007682740 4 6 -0.003709027 -0.000816110 -0.004779643 5 6 0.001255200 -0.017131961 -0.005718764 6 8 0.020696069 0.009320098 -0.005823775 7 8 -0.007873497 -0.010477444 0.006988895 8 8 0.001211118 0.013420500 0.010940636 9 8 -0.003180765 -0.007621143 -0.006568895 10 1 -0.003128574 -0.006260432 0.004018508 11 1 0.010324268 -0.002393384 0.009289925 12 1 -0.003383935 0.000032477 -0.002020884 13 1 0.004266436 -0.001442085 -0.003278227 14 1 0.009005231 0.006537118 -0.004842802 15 1 0.002405434 0.007255717 0.007015699 ------------------------------------------------------------------- Cartesian Forces: Max 0.020696069 RMS 0.008029857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021363783 RMS 0.005772331 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 --- 0.00388 0.00485 0.00772 0.00805 0.01137 Eigenvalues --- 0.01248 0.02289 0.02394 0.04440 0.04946 Eigenvalues --- 0.05480 0.05502 0.07936 0.09167 0.12624 Eigenvalues --- 0.16000 0.16000 0.16000 0.17297 0.19778 Eigenvalues --- 0.21937 0.24993 0.24998 0.25000 0.25000 Eigenvalues --- 0.29553 0.30247 0.32427 0.34094 0.34141 Eigenvalues --- 0.34226 0.40484 0.51066 0.51341 0.51762 Eigenvalues --- 0.53999 0.55684 0.95720 0.95941 RFO step: Lambda=-7.41031800D-03 EMin= 3.87624356D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05290972 RMS(Int)= 0.00164204 Iteration 2 RMS(Cart)= 0.00205790 RMS(Int)= 0.00026340 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00026339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88864 -0.00346 0.00000 -0.01142 -0.01142 2.87721 R2 2.30309 -0.02136 0.00000 -0.02210 -0.02210 2.28100 R3 2.56033 -0.00455 0.00000 -0.00831 -0.00831 2.55201 R4 2.70901 -0.00112 0.00000 -0.00271 -0.00271 2.70630 R5 2.87473 -0.00106 0.00000 -0.00343 -0.00343 2.87131 R6 2.06951 -0.00167 0.00000 -0.00478 -0.00478 2.06473 R7 1.84828 -0.01315 0.00000 -0.02504 -0.02504 1.82324 R8 2.83369 0.00331 0.00000 0.00997 0.00997 2.84366 R9 2.07092 -0.00354 0.00000 -0.01016 -0.01016 2.06076 R10 2.07172 -0.00527 0.00000 -0.01512 -0.01512 2.05660 R11 2.30403 -0.01626 0.00000 -0.01685 -0.01685 2.28718 R12 2.54529 0.00047 0.00000 0.00082 0.00082 2.54612 R13 1.85504 -0.01003 0.00000 -0.01936 -0.01936 1.83569 R14 1.85236 -0.00891 0.00000 -0.01711 -0.01711 1.83525 A1 2.23139 -0.01103 0.00000 -0.04289 -0.04291 2.18848 A2 1.94782 -0.00009 0.00000 -0.00039 -0.00041 1.94741 A3 2.10386 0.01111 0.00000 0.04309 0.04306 2.14692 A4 1.92350 0.00191 0.00000 0.02438 0.02432 1.94782 A5 1.93108 0.00207 0.00000 0.00257 0.00207 1.93315 A6 1.88638 -0.00215 0.00000 -0.02876 -0.02999 1.85639 A7 1.88876 -0.00247 0.00000 -0.00290 -0.00282 1.88594 A8 1.87333 0.00425 0.00000 0.05531 0.05560 1.92892 A9 1.96007 -0.00343 0.00000 -0.04778 -0.04827 1.91180 A10 1.84159 0.00928 0.00000 0.05541 0.05541 1.89700 A11 1.92759 0.00958 0.00000 0.04671 0.04658 1.97417 A12 1.92790 -0.00431 0.00000 -0.02856 -0.02849 1.89940 A13 1.93082 -0.00110 0.00000 0.00464 0.00426 1.93508 A14 1.88444 -0.00203 0.00000 -0.00719 -0.00682 1.87762 A15 1.90902 -0.00351 0.00000 -0.00777 -0.00831 1.90071 A16 1.88290 0.00111 0.00000 -0.00940 -0.00956 1.87334 A17 2.21870 -0.00624 0.00000 -0.02412 -0.02416 2.19454 A18 1.95773 -0.00150 0.00000 -0.00568 -0.00573 1.95201 A19 2.10630 0.00775 0.00000 0.03030 0.03025 2.13655 A20 1.81141 0.01268 0.00000 0.07575 0.07575 1.88716 A21 1.82312 0.00969 0.00000 0.05791 0.05791 1.88103 D1 -2.52690 0.00215 0.00000 0.04625 0.04615 -2.48075 D2 -0.43865 0.00162 0.00000 0.05996 0.05996 -0.37869 D3 1.71407 -0.00276 0.00000 -0.01702 -0.01666 1.69741 D4 0.63172 0.00229 0.00000 0.05850 0.05823 0.68995 D5 2.71997 0.00176 0.00000 0.07222 0.07204 2.79201 D6 -1.41050 -0.00263 0.00000 -0.00477 -0.00458 -1.41507 D7 3.13363 -0.00031 0.00000 -0.01036 -0.01062 3.12301 D8 0.00765 0.00005 0.00000 0.00180 0.00206 0.00971 D9 -0.77897 -0.00006 0.00000 -0.02146 -0.02189 -0.80087 D10 -2.89270 -0.00219 0.00000 -0.03758 -0.03768 -2.93037 D11 1.27134 0.00086 0.00000 -0.01069 -0.01016 1.26118 D12 1.37846 -0.00201 0.00000 -0.04620 -0.04573 1.33273 D13 -2.82126 -0.00118 0.00000 -0.04355 -0.04348 -2.86473 D14 -0.73764 -0.00326 0.00000 -0.07063 -0.07049 -0.80814 D15 -2.79570 0.00002 0.00000 -0.01650 -0.01624 -2.81194 D16 -0.71224 0.00085 0.00000 -0.01385 -0.01399 -0.72622 D17 1.37137 -0.00123 0.00000 -0.04092 -0.04100 1.33037 D18 -0.73104 0.00163 0.00000 0.02146 0.02147 -0.70957 D19 1.35243 0.00247 0.00000 0.02411 0.02372 1.37615 D20 -2.84715 0.00039 0.00000 -0.00296 -0.00330 -2.85044 D21 0.27435 -0.00115 0.00000 -0.01300 -0.01289 0.26146 D22 -2.89974 -0.00075 0.00000 0.00546 0.00542 -2.89432 D23 -1.83522 -0.00036 0.00000 -0.00157 -0.00152 -1.83674 D24 1.27387 0.00005 0.00000 0.01690 0.01680 1.29067 D25 2.40336 0.00137 0.00000 0.01790 0.01797 2.42133 D26 -0.77074 0.00178 0.00000 0.03637 0.03629 -0.73445 D27 3.13372 0.00080 0.00000 0.01917 0.01894 -3.13053 D28 -0.03800 0.00090 0.00000 0.03519 0.03543 -0.00258 Item Value Threshold Converged? Maximum Force 0.021364 0.000450 NO RMS Force 0.005772 0.000300 NO Maximum Displacement 0.155470 0.001800 NO RMS Displacement 0.052722 0.001200 NO Predicted change in Energy=-3.927832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010631 0.002880 -0.001683 2 6 0 1.511714 0.027795 0.003161 3 8 0 2.016972 1.367150 0.045517 4 6 0 2.058806 -0.720239 1.207239 5 6 0 1.987937 -2.215713 1.055737 6 8 0 -0.698431 -0.803431 0.576043 7 8 0 -0.521019 0.987217 -0.772623 8 8 0 1.795172 -2.813069 0.020898 9 8 0 2.184806 -2.848295 2.228951 10 1 0 1.830686 -0.473034 -0.914021 11 1 0 1.532542 1.900773 -0.595926 12 1 0 3.107269 -0.452107 1.341535 13 1 0 1.531688 -0.432440 2.114831 14 1 0 -1.489521 0.914669 -0.753471 15 1 0 2.137109 -3.803855 2.062211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522556 0.000000 3 O 2.444306 1.432114 0.000000 4 C 2.503390 1.519430 2.389255 0.000000 5 C 3.167739 2.523496 3.722673 1.504798 0.000000 6 O 1.207052 2.429788 3.516574 2.829785 3.072657 7 O 1.350468 2.377885 2.693529 3.672977 4.460552 8 O 3.345296 2.855026 4.186171 2.420092 1.210324 9 O 4.233777 3.698524 4.750318 2.363978 1.347348 10 H 2.109337 1.092609 2.083672 2.147764 2.634692 11 H 2.517241 1.966567 0.964819 3.224603 4.458793 12 H 3.425280 2.137135 2.485579 1.090507 2.108291 13 H 2.654785 2.161333 2.784974 1.088303 2.123654 14 H 1.893055 3.219697 3.624722 4.371262 5.016497 15 H 4.833599 4.394581 5.551646 3.200905 1.886117 6 7 8 9 10 6 O 0.000000 7 O 2.248732 0.000000 8 O 3.250367 4.520685 0.000000 9 O 3.902130 5.571542 2.242444 0.000000 10 H 2.953961 2.771795 2.520138 3.955443 0.000000 11 H 3.696413 2.254533 4.761277 5.564083 2.413511 12 H 3.897788 4.439120 3.006630 2.716645 2.591839 13 H 2.734764 3.816598 3.181411 2.505183 3.043844 14 H 2.311990 0.971404 5.028408 6.046107 3.602120 15 H 4.387655 6.168979 2.294676 0.971171 4.477300 11 12 13 14 15 11 H 0.000000 12 H 3.430680 0.000000 13 H 3.576602 1.755228 0.000000 14 H 3.182779 5.233316 4.378306 0.000000 15 H 6.322498 3.562976 3.425747 6.583690 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 1.307423 -0.646669 -0.104547 2 6 0 0.659201 0.675359 0.283047 3 8 0 1.495247 1.789770 -0.048716 4 6 0 -0.669391 0.853928 -0.432231 5 6 0 -1.776437 0.026343 0.162723 6 8 0 0.726959 -1.604280 -0.555120 7 8 0 2.633554 -0.643253 0.150654 8 8 0 -1.750873 -0.515374 1.244746 9 8 0 -2.846609 -0.040110 -0.653158 10 1 0 0.490443 0.630897 1.361629 11 1 0 2.395870 1.596987 0.238663 12 1 0 -0.967710 1.900642 -0.364398 13 1 0 -0.576527 0.611053 -1.489015 14 1 0 2.991434 -1.511379 -0.098153 15 1 0 -3.524510 -0.575992 -0.209927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8547527 1.0605211 0.8964701 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 470.1989399405 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 = 470.1774569072 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 1.307423 -0.646669 -0.104547 2 C 2 1.9255 1.100 0.659201 0.675359 0.283047 3 O 3 1.7500 1.100 1.495247 1.789770 -0.048716 4 C 4 1.9255 1.100 -0.669391 0.853928 -0.432231 5 C 5 1.9255 1.100 -1.776437 0.026343 0.162723 6 O 6 1.7500 1.100 0.726959 -1.604280 -0.555120 7 O 7 1.7500 1.100 2.633554 -0.643253 0.150654 8 O 8 1.7500 1.100 -1.750873 -0.515374 1.244746 9 O 9 1.7500 1.100 -2.846609 -0.040110 -0.653158 10 H 10 1.4430 1.100 0.490443 0.630897 1.361629 11 H 11 1.4430 1.100 2.395870 1.596987 0.238663 12 H 12 1.4430 1.100 -0.967710 1.900642 -0.364398 13 H 13 1.4430 1.100 -0.576527 0.611053 -1.489015 14 H 14 1.4430 1.100 2.991434 -1.511379 -0.098153 15 H 15 1.4430 1.100 -3.524510 -0.575992 -0.209927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8775 LenP2D= 19964. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.08D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999872 -0.015466 -0.001858 0.003550 Ang= -1.83 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= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1343. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 810 59. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1207 981. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.453992683 A.U. after 18 cycles NFock= 18 Conv=0.45D-12 -V/T= 2.0045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8775 LenP2D= 19964. 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 -0.007040214 0.000723350 -0.002606530 2 6 0.001270921 0.007237998 0.002124244 3 8 -0.002653335 -0.005673856 0.000449976 4 6 -0.000282393 -0.000065310 -0.000156310 5 6 -0.002157096 -0.005115920 -0.002647309 6 8 0.003718568 0.002710601 -0.001249001 7 8 0.000563951 -0.004458257 0.003417340 8 8 0.001740739 0.002806148 0.003450281 9 8 -0.000661789 0.000699655 -0.002508371 10 1 0.000352607 -0.000611174 -0.001153794 11 1 0.000897298 -0.001719113 0.000493940 12 1 0.000560571 0.000293061 -0.000293655 13 1 0.001033429 0.000435058 0.000648561 14 1 0.002099707 0.000899084 -0.000580976 15 1 0.000557036 0.001838676 0.000611606 ------------------------------------------------------------------- Cartesian Forces: Max 0.007237998 RMS 0.002560509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007508447 RMS 0.001710245 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= -4.10D-03 DEPred=-3.93D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5205D-01 Trust test= 1.04D+00 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00488 0.00769 0.00848 0.01163 Eigenvalues --- 0.01243 0.02289 0.02388 0.04114 0.05169 Eigenvalues --- 0.05457 0.05654 0.07623 0.09546 0.12896 Eigenvalues --- 0.15216 0.16000 0.16475 0.17344 0.19767 Eigenvalues --- 0.22163 0.23726 0.24997 0.25000 0.25492 Eigenvalues --- 0.29633 0.30244 0.32434 0.34064 0.34151 Eigenvalues --- 0.34411 0.41310 0.49844 0.51215 0.51613 Eigenvalues --- 0.54230 0.56035 0.92401 0.95860 RFO step: Lambda=-7.57607086D-04 EMin= 3.90306189D-03 Quartic linear search produced a step of 0.12220. Iteration 1 RMS(Cart)= 0.02846663 RMS(Int)= 0.00060607 Iteration 2 RMS(Cart)= 0.00064723 RMS(Int)= 0.00017529 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87721 0.00067 -0.00140 0.00286 0.00146 2.87868 R2 2.28100 -0.00453 -0.00270 -0.00468 -0.00738 2.27362 R3 2.55201 -0.00522 -0.00102 -0.01060 -0.01161 2.54040 R4 2.70630 -0.00751 -0.00033 -0.02069 -0.02102 2.68529 R5 2.87131 -0.00087 -0.00042 -0.00310 -0.00352 2.86779 R6 2.06473 0.00135 -0.00058 0.00456 0.00398 2.06871 R7 1.82324 -0.00173 -0.00306 -0.00304 -0.00609 1.81715 R8 2.84366 -0.00009 0.00122 -0.00061 0.00061 2.84427 R9 2.06076 0.00058 -0.00124 0.00218 0.00094 2.06170 R10 2.05660 0.00015 -0.00185 0.00094 -0.00091 2.05569 R11 2.28718 -0.00461 -0.00206 -0.00494 -0.00700 2.28018 R12 2.54612 -0.00286 0.00010 -0.00577 -0.00567 2.54045 R13 1.83569 -0.00217 -0.00237 -0.00422 -0.00658 1.82911 R14 1.83525 -0.00194 -0.00209 -0.00376 -0.00585 1.82940 A1 2.18848 -0.00093 -0.00524 -0.00261 -0.00802 2.18046 A2 1.94741 -0.00132 -0.00005 -0.00560 -0.00581 1.94159 A3 2.14692 0.00226 0.00526 0.00911 0.01421 2.16113 A4 1.94782 0.00016 0.00297 0.00283 0.00581 1.95363 A5 1.93315 0.00207 0.00025 0.01307 0.01328 1.94643 A6 1.85639 -0.00068 -0.00367 -0.00133 -0.00511 1.85128 A7 1.88594 -0.00163 -0.00034 -0.00860 -0.00900 1.87694 A8 1.92892 0.00052 0.00679 -0.00264 0.00413 1.93305 A9 1.91180 -0.00039 -0.00590 -0.00316 -0.00912 1.90269 A10 1.89700 -0.00139 0.00677 -0.01148 -0.00471 1.89230 A11 1.97417 -0.00023 0.00569 -0.00141 0.00421 1.97838 A12 1.89940 -0.00028 -0.00348 -0.00591 -0.00937 1.89003 A13 1.93508 0.00045 0.00052 0.00720 0.00761 1.94269 A14 1.87762 0.00003 -0.00083 -0.00357 -0.00435 1.87327 A15 1.90071 0.00033 -0.00102 0.00810 0.00694 1.90765 A16 1.87334 -0.00032 -0.00117 -0.00506 -0.00622 1.86712 A17 2.19454 0.00039 -0.00295 0.00221 -0.00147 2.19307 A18 1.95201 -0.00227 -0.00070 -0.01027 -0.01171 1.94030 A19 2.13655 0.00187 0.00370 0.00715 0.01010 2.14666 A20 1.88716 0.00168 0.00926 0.00930 0.01855 1.90572 A21 1.88103 0.00066 0.00708 0.00280 0.00988 1.89091 D1 -2.48075 0.00057 0.00564 0.04570 0.05123 -2.42952 D2 -0.37869 0.00003 0.00733 0.04561 0.05290 -0.32579 D3 1.69741 0.00028 -0.00204 0.04814 0.04610 1.74351 D4 0.68995 0.00029 0.00712 0.01139 0.01850 0.70844 D5 2.79201 -0.00026 0.00880 0.01130 0.02017 2.81218 D6 -1.41507 -0.00000 -0.00056 0.01383 0.01336 -1.40171 D7 3.12301 0.00013 -0.00130 0.01796 0.01681 3.13982 D8 0.00971 -0.00008 0.00025 -0.01517 -0.01506 -0.00535 D9 -0.80087 0.00029 -0.00268 -0.02551 -0.02827 -0.82913 D10 -2.93037 -0.00130 -0.00460 -0.03783 -0.04245 -2.97282 D11 1.26118 -0.00013 -0.00124 -0.02709 -0.02824 1.23294 D12 1.33273 0.00018 -0.00559 0.00444 -0.00108 1.33165 D13 -2.86473 -0.00012 -0.00531 -0.00497 -0.01027 -2.87501 D14 -0.80814 -0.00042 -0.00861 -0.01054 -0.01916 -0.82730 D15 -2.81194 0.00060 -0.00198 0.01050 0.00853 -2.80341 D16 -0.72622 0.00030 -0.00171 0.00109 -0.00066 -0.72689 D17 1.33037 0.00000 -0.00501 -0.00447 -0.00955 1.32082 D18 -0.70957 0.00002 0.00262 0.00025 0.00293 -0.70664 D19 1.37615 -0.00028 0.00290 -0.00916 -0.00627 1.36988 D20 -2.85044 -0.00058 -0.00040 -0.01472 -0.01515 -2.86559 D21 0.26146 0.00028 -0.00158 0.06198 0.06032 0.32179 D22 -2.89432 -0.00049 0.00066 -0.00984 -0.00912 -2.90344 D23 -1.83674 0.00075 -0.00019 0.07264 0.07238 -1.76435 D24 1.29067 -0.00002 0.00205 0.00082 0.00293 1.29360 D25 2.42133 0.00093 0.00220 0.07631 0.07845 2.49978 D26 -0.73445 0.00017 0.00443 0.00448 0.00901 -0.72545 D27 -3.13053 0.00073 0.00231 0.04907 0.05153 -3.07900 D28 -0.00258 -0.00002 0.00433 -0.02003 -0.01585 -0.01843 Item Value Threshold Converged? Maximum Force 0.007508 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.102648 0.001800 NO RMS Displacement 0.028585 0.001200 NO Predicted change in Energy=-4.381051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030843 0.010787 -0.005983 2 6 0 1.492303 0.026095 0.012028 3 8 0 2.009253 1.348632 0.065682 4 6 0 2.042560 -0.728925 1.207926 5 6 0 1.973808 -2.224418 1.052490 6 8 0 -0.719236 -0.765562 0.603080 7 8 0 -0.518534 0.986091 -0.792204 8 8 0 1.837796 -2.817726 0.010654 9 8 0 2.188021 -2.844847 2.225712 10 1 0 1.811299 -0.478192 -0.905762 11 1 0 1.553481 1.880001 -0.593545 12 1 0 3.093832 -0.462535 1.326897 13 1 0 1.535604 -0.439157 2.125743 14 1 0 -1.485672 0.948200 -0.783281 15 1 0 2.191428 -3.800144 2.068963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523329 0.000000 3 O 2.440688 1.420993 0.000000 4 C 2.513911 1.517567 2.371091 0.000000 5 C 3.183572 2.525711 3.706984 1.505121 0.000000 6 O 1.203146 2.422182 3.493317 2.827489 3.095596 7 O 1.344322 2.368934 2.693903 3.674371 4.463410 8 O 3.390070 2.864731 4.170247 2.416295 1.206622 9 O 4.249526 3.691440 4.720482 2.352483 1.344347 10 H 2.107650 1.094715 2.078502 2.141034 2.628776 11 H 2.519777 1.951264 0.961594 3.207958 4.442113 12 H 3.429898 2.128976 2.459126 1.091005 2.105703 13 H 2.683368 2.164746 2.768463 1.087822 2.128627 14 H 1.897225 3.217317 3.618783 4.384755 5.040195 15 H 4.875150 4.399984 5.527767 3.193107 1.887720 6 7 8 9 10 6 O 0.000000 7 O 2.248418 0.000000 8 O 3.331780 4.545976 0.000000 9 O 3.925366 5.577575 2.242738 0.000000 10 H 2.960201 2.754114 2.512756 3.943235 0.000000 11 H 3.687297 2.265345 4.744948 5.538506 2.392702 12 H 3.892971 4.431512 2.976079 2.702549 2.574860 13 H 2.740318 3.842555 3.197267 2.494592 3.044265 14 H 2.333753 0.967921 5.085074 6.077604 3.594386 15 H 4.453029 6.199856 2.307994 0.968077 4.475360 11 12 13 14 15 11 H 0.000000 12 H 3.398273 0.000000 13 H 3.573981 1.751222 0.000000 14 H 3.184448 5.235923 4.417611 0.000000 15 H 6.305551 3.536188 3.424845 6.648544 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 1.329309 -0.647021 -0.095449 2 6 0 0.654220 0.668869 0.269544 3 8 0 1.458017 1.790147 -0.070850 4 6 0 -0.676996 0.827665 -0.441550 5 6 0 -1.777967 -0.003320 0.160710 6 8 0 0.770870 -1.597151 -0.578108 7 8 0 2.643220 -0.615237 0.187094 8 8 0 -1.770713 -0.485044 1.266976 9 8 0 -2.842507 -0.065602 -0.657913 10 1 0 0.479370 0.630418 1.349521 11 1 0 2.351885 1.630532 0.245671 12 1 0 -0.981615 1.872740 -0.368636 13 1 0 -0.589564 0.595429 -1.500691 14 1 0 3.041161 -1.463923 -0.054251 15 1 0 -3.543734 -0.559255 -0.208736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8634973 1.0526893 0.8968648 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 470.4450055774 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 = 470.4235524813 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 1.329309 -0.647021 -0.095449 2 C 2 1.9255 1.100 0.654220 0.668869 0.269544 3 O 3 1.7500 1.100 1.458017 1.790147 -0.070850 4 C 4 1.9255 1.100 -0.676996 0.827665 -0.441550 5 C 5 1.9255 1.100 -1.777967 -0.003320 0.160710 6 O 6 1.7500 1.100 0.770870 -1.597151 -0.578108 7 O 7 1.7500 1.100 2.643220 -0.615237 0.187094 8 O 8 1.7500 1.100 -1.770713 -0.485044 1.266976 9 O 9 1.7500 1.100 -2.842507 -0.065602 -0.657913 10 H 10 1.4430 1.100 0.479370 0.630418 1.349521 11 H 11 1.4430 1.100 2.351885 1.630532 0.245671 12 H 12 1.4430 1.100 -0.981615 1.872740 -0.368636 13 H 13 1.4430 1.100 -0.589564 0.595429 -1.500691 14 H 14 1.4430 1.100 3.041161 -1.463923 -0.054251 15 H 15 1.4430 1.100 -3.543734 -0.559255 -0.208736 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8775 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.09D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 0.005325 0.001537 -0.004604 Ang= 0.83 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= 5467500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1313 394. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1344 338. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -532.454181367 A.U. after 17 cycles NFock= 17 Conv=0.70D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8775 LenP2D= 19960. 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 0.000276715 0.004217841 0.001788900 2 6 0.001929743 0.000359513 -0.000157020 3 8 -0.000850147 -0.001012986 0.000886260 4 6 -0.003189749 -0.000110480 0.000371028 5 6 0.007512721 0.000877852 -0.000292669 6 8 -0.001797182 -0.002329640 -0.000278878 7 8 0.001512104 -0.001774416 -0.000139683 8 8 -0.002760474 -0.000872849 -0.000252472 9 8 -0.002566771 0.000595872 0.000308899 10 1 0.000374476 -0.000009806 -0.000717888 11 1 -0.000081590 0.001115278 -0.001388888 12 1 0.000512121 -0.000620755 -0.000457005 13 1 0.000111217 0.000639095 0.000431912 14 1 -0.000984971 -0.000096668 0.000064077 15 1 0.000001788 -0.000977851 -0.000166570 ------------------------------------------------------------------- Cartesian Forces: Max 0.007512721 RMS 0.001712965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391380 RMS 0.000823245 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-4.38D-04 R= 4.31D-01 Trust test= 4.31D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00472 0.00677 0.00900 0.01151 Eigenvalues --- 0.02113 0.02289 0.02546 0.04015 0.05042 Eigenvalues --- 0.05505 0.05644 0.07656 0.09588 0.13022 Eigenvalues --- 0.14422 0.16002 0.16370 0.17532 0.20538 Eigenvalues --- 0.21868 0.23666 0.24965 0.25086 0.25481 Eigenvalues --- 0.29756 0.30228 0.32390 0.34017 0.34141 Eigenvalues --- 0.34507 0.39945 0.49698 0.51218 0.51618 Eigenvalues --- 0.54103 0.55835 0.92996 0.96117 RFO step: Lambda=-7.39076196D-04 EMin= 3.72398025D-03 Quartic linear search produced a step of -0.35796. Iteration 1 RMS(Cart)= 0.04479256 RMS(Int)= 0.00103460 Iteration 2 RMS(Cart)= 0.00144293 RMS(Int)= 0.00036514 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00036513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87868 0.00098 -0.00052 0.00312 0.00260 2.88128 R2 2.27362 0.00239 0.00264 -0.00804 -0.00540 2.26822 R3 2.54040 -0.00151 0.00416 -0.01544 -0.01128 2.52912 R4 2.68529 -0.00026 0.00752 -0.02427 -0.01674 2.66854 R5 2.86779 0.00005 0.00126 -0.00407 -0.00281 2.86497 R6 2.06871 0.00072 -0.00142 0.00557 0.00414 2.07285 R7 1.81715 0.00161 0.00218 -0.00636 -0.00418 1.81297 R8 2.84427 0.00032 -0.00022 0.00195 0.00173 2.84600 R9 2.06170 0.00029 -0.00034 0.00100 0.00066 2.06236 R10 2.05569 0.00048 0.00033 -0.00103 -0.00071 2.05498 R11 2.28018 0.00096 0.00250 -0.00827 -0.00576 2.27442 R12 2.54045 -0.00011 0.00203 -0.00647 -0.00444 2.53601 R13 1.82911 0.00099 0.00236 -0.00733 -0.00498 1.82413 R14 1.82940 0.00099 0.00209 -0.00637 -0.00428 1.82512 A1 2.18046 0.00075 0.00287 -0.00976 -0.00788 2.17258 A2 1.94159 -0.00024 0.00208 -0.00727 -0.00621 1.93538 A3 2.16113 -0.00050 -0.00509 0.01727 0.01113 2.17226 A4 1.95363 -0.00011 -0.00208 0.00743 0.00534 1.95897 A5 1.94643 -0.00101 -0.00475 0.01170 0.00693 1.95337 A6 1.85128 0.00034 0.00183 -0.00741 -0.00558 1.84570 A7 1.87694 0.00100 0.00322 -0.00657 -0.00335 1.87359 A8 1.93305 -0.00032 -0.00148 0.00746 0.00599 1.93904 A9 1.90269 0.00006 0.00326 -0.01283 -0.00956 1.89313 A10 1.89230 0.00086 0.00169 0.00164 0.00332 1.89562 A11 1.97838 -0.00012 -0.00151 0.00703 0.00549 1.98387 A12 1.89003 0.00026 0.00335 -0.01180 -0.00844 1.88159 A13 1.94269 -0.00020 -0.00272 0.00840 0.00562 1.94831 A14 1.87327 -0.00036 0.00156 -0.00838 -0.00682 1.86645 A15 1.90765 0.00036 -0.00248 0.00959 0.00706 1.91470 A16 1.86712 0.00007 0.00223 -0.00662 -0.00438 1.86275 A17 2.19307 0.00038 0.00053 0.00051 -0.00018 2.19288 A18 1.94030 0.00060 0.00419 -0.00913 -0.00615 1.93415 A19 2.14666 -0.00076 -0.00362 0.01422 0.00939 2.15604 A20 1.90572 -0.00015 -0.00664 0.02493 0.01829 1.92400 A21 1.89091 -0.00001 -0.00354 0.01464 0.01110 1.90200 D1 -2.42952 -0.00102 -0.01834 -0.00167 -0.01984 -2.44936 D2 -0.32579 -0.00052 -0.01894 0.00326 -0.01549 -0.34128 D3 1.74351 -0.00078 -0.01650 -0.01032 -0.02665 1.71686 D4 0.70844 0.00047 -0.00662 0.07018 0.06338 0.77182 D5 2.81218 0.00097 -0.00722 0.07512 0.06773 2.87991 D6 -1.40171 0.00071 -0.00478 0.06153 0.05657 -1.34514 D7 3.13982 -0.00072 -0.00602 -0.03435 -0.04082 3.09900 D8 -0.00535 0.00075 0.00539 0.03649 0.04234 0.03699 D9 -0.82913 -0.00062 0.01012 -0.05039 -0.04027 -0.86940 D10 -2.97282 0.00003 0.01520 -0.06526 -0.05008 -3.02290 D11 1.23294 -0.00047 0.01011 -0.04998 -0.03985 1.19309 D12 1.33165 -0.00006 0.00039 -0.02943 -0.02904 1.30261 D13 -2.87501 -0.00041 0.00368 -0.04358 -0.03990 -2.91491 D14 -0.82730 -0.00028 0.00686 -0.05401 -0.04717 -0.87446 D15 -2.80341 -0.00015 -0.00305 -0.01718 -0.02023 -2.82364 D16 -0.72689 -0.00050 0.00024 -0.03132 -0.03108 -0.75797 D17 1.32082 -0.00038 0.00342 -0.04176 -0.03835 1.28247 D18 -0.70664 0.00008 -0.00105 -0.01931 -0.02035 -0.72700 D19 1.36988 -0.00027 0.00224 -0.03346 -0.03121 1.33867 D20 -2.86559 -0.00014 0.00542 -0.04389 -0.03848 -2.90407 D21 0.32179 -0.00120 -0.02159 0.00188 -0.01962 0.30216 D22 -2.90344 0.00160 0.00327 0.07646 0.07961 -2.82383 D23 -1.76435 -0.00121 -0.02591 0.01797 -0.00784 -1.77219 D24 1.29360 0.00159 -0.00105 0.09256 0.09140 1.38501 D25 2.49978 -0.00128 -0.02808 0.02536 -0.00261 2.49718 D26 -0.72545 0.00152 -0.00322 0.09994 0.09663 -0.62881 D27 -3.07900 -0.00139 -0.01845 -0.01433 -0.03307 -3.11207 D28 -0.01843 0.00139 0.00567 0.05719 0.06316 0.04474 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.148004 0.001800 NO RMS Displacement 0.045098 0.001200 NO Predicted change in Energy=-4.809538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031737 0.012355 0.022926 2 6 0 1.492563 0.047051 0.028627 3 8 0 1.996949 1.364078 0.100401 4 6 0 2.071832 -0.723287 1.198892 5 6 0 1.993048 -2.218508 1.036854 6 8 0 -0.695186 -0.797266 0.610328 7 8 0 -0.527164 0.942673 -0.801847 8 8 0 1.806319 -2.802890 0.001374 9 8 0 2.141183 -2.834905 2.219679 10 1 0 1.805082 -0.445380 -0.900376 11 1 0 1.560065 1.896096 -0.567805 12 1 0 3.129879 -0.467123 1.276173 13 1 0 1.609680 -0.431512 2.139013 14 1 0 -1.490522 0.887304 -0.827446 15 1 0 2.113108 -3.790386 2.081607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524705 0.000000 3 O 2.439001 1.412132 0.000000 4 C 2.519735 1.516078 2.359954 0.000000 5 C 3.178766 2.529776 3.702956 1.506038 0.000000 6 O 1.200289 2.416091 3.489847 2.829889 3.070579 7 O 1.338353 2.360323 2.713444 3.678744 4.441324 8 O 3.362219 2.867290 4.172502 2.414393 1.203573 9 O 4.201689 3.677919 4.705699 2.346433 1.342000 10 H 2.106160 1.096907 2.076658 2.134318 2.632902 11 H 2.535996 1.944031 0.959380 3.200670 4.437609 12 H 3.434580 2.121685 2.453419 1.091355 2.101668 13 H 2.714607 2.167133 2.744096 1.087449 2.134263 14 H 1.901768 3.215227 3.640147 4.403455 5.025629 15 H 4.826941 4.396103 5.523329 3.191862 1.891222 6 7 8 9 10 6 O 0.000000 7 O 2.247190 0.000000 8 O 3.263568 4.485482 0.000000 9 O 3.845383 5.524472 2.243666 0.000000 10 H 2.942345 2.715837 2.524085 3.944304 0.000000 11 H 3.705180 2.306581 4.739734 5.521788 2.377635 12 H 3.896597 4.436175 2.971991 2.733883 2.548122 13 H 2.789814 3.886276 3.198687 2.462783 3.045695 14 H 2.353196 0.965288 5.017333 6.027361 3.555611 15 H 4.360039 6.138989 2.323066 0.965814 4.491789 11 12 13 14 15 11 H 0.000000 12 H 3.383692 0.000000 13 H 3.570306 1.748361 0.000000 14 H 3.223532 5.254311 4.488920 0.000000 15 H 6.297723 3.567439 3.396876 6.582516 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 1.315610 -0.646662 -0.133660 2 6 0 0.668846 0.675658 0.263697 3 8 0 1.472529 1.786557 -0.074112 4 6 0 -0.677175 0.871133 -0.406011 5 6 0 -1.774810 0.025978 0.184800 6 8 0 0.721957 -1.581247 -0.597148 7 8 0 2.613072 -0.660865 0.194331 8 8 0 -1.741791 -0.515739 1.259063 9 8 0 -2.812437 -0.067662 -0.661087 10 1 0 0.512282 0.616645 1.347768 11 1 0 2.361734 1.631284 0.250870 12 1 0 -0.969830 1.913565 -0.269102 13 1 0 -0.619876 0.700390 -1.478442 14 1 0 3.003932 -1.515441 -0.026371 15 1 0 -3.509707 -0.591452 -0.246052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8358449 1.0710521 0.9068325 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 471.6365851317 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 = 471.6150820031 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 1.315610 -0.646662 -0.133660 2 C 2 1.9255 1.100 0.668846 0.675658 0.263697 3 O 3 1.7500 1.100 1.472529 1.786557 -0.074112 4 C 4 1.9255 1.100 -0.677175 0.871133 -0.406011 5 C 5 1.9255 1.100 -1.774810 0.025978 0.184800 6 O 6 1.7500 1.100 0.721957 -1.581247 -0.597148 7 O 7 1.7500 1.100 2.613072 -0.660865 0.194331 8 O 8 1.7500 1.100 -1.741791 -0.515739 1.259063 9 O 9 1.7500 1.100 -2.812437 -0.067662 -0.661087 10 H 10 1.4430 1.100 0.512282 0.616645 1.347768 11 H 11 1.4430 1.100 2.361734 1.631284 0.250870 12 H 12 1.4430 1.100 -0.969830 1.913565 -0.269102 13 H 13 1.4430 1.100 -0.619876 0.700390 -1.478442 14 H 14 1.4430 1.100 3.003932 -1.515441 -0.026371 15 H 15 1.4430 1.100 -3.509707 -0.591452 -0.246052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8780 LenP2D= 19987. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.15D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.007214 -0.001681 0.003469 Ang= -0.94 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= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1236 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1304 394. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -532.453964695 A.U. after 17 cycles NFock= 17 Conv=0.96D-12 -V/T= 2.0043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8780 LenP2D= 19987. 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 0.006543305 -0.002963558 -0.005949799 2 6 0.001257311 -0.003272189 0.001067714 3 8 0.001724593 0.002873644 0.001743608 4 6 0.002341025 -0.000429377 0.000079273 5 6 -0.006973229 0.005816091 0.004575769 6 8 -0.006215317 -0.002486533 0.004965186 7 8 0.002099350 0.004192739 -0.000423005 8 8 0.002251923 -0.003934582 -0.004329210 9 8 0.002207470 0.000667815 0.001659560 10 1 -0.000655537 0.000896752 -0.000340130 11 1 -0.001047947 0.002474082 -0.002844463 12 1 0.000634512 0.000318462 -0.000131312 13 1 -0.000549946 -0.000158817 0.000251953 14 1 -0.003367829 -0.000999161 0.000754358 15 1 -0.000249685 -0.002995368 -0.001079502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973229 RMS 0.002994216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007544369 RMS 0.001942129 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.17D-04 DEPred=-4.81D-04 R=-4.51D-01 Trust test=-4.51D-01 RLast= 2.53D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00445 0.00687 0.00984 0.01154 Eigenvalues --- 0.02288 0.02376 0.03934 0.04836 0.05241 Eigenvalues --- 0.05517 0.05641 0.07763 0.09643 0.13092 Eigenvalues --- 0.15336 0.16003 0.16109 0.17561 0.20200 Eigenvalues --- 0.22022 0.24265 0.24987 0.25085 0.25249 Eigenvalues --- 0.29587 0.30249 0.32375 0.34040 0.34176 Eigenvalues --- 0.34238 0.39043 0.50734 0.51259 0.51718 Eigenvalues --- 0.52976 0.55625 0.94707 0.96263 RFO step: Lambda=-2.92710674D-04 EMin= 3.87792799D-03 Quartic linear search produced a step of -0.59562. Iteration 1 RMS(Cart)= 0.02482343 RMS(Int)= 0.00056605 Iteration 2 RMS(Cart)= 0.00089625 RMS(Int)= 0.00021016 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00021016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88128 0.00100 -0.00155 0.00320 0.00165 2.88293 R2 2.26822 0.00754 0.00322 0.00402 0.00723 2.27545 R3 2.52912 0.00248 0.00672 -0.00039 0.00633 2.53545 R4 2.66854 0.00517 0.00997 0.00355 0.01352 2.68207 R5 2.86497 0.00102 0.00168 0.00122 0.00290 2.86787 R6 2.07285 -0.00030 -0.00247 0.00100 -0.00146 2.07139 R7 1.81297 0.00383 0.00249 0.00422 0.00671 1.81968 R8 2.84600 0.00050 -0.00103 0.00124 0.00021 2.84621 R9 2.06236 0.00068 -0.00039 0.00128 0.00089 2.06325 R10 2.05498 0.00040 0.00042 0.00112 0.00154 2.05652 R11 2.27442 0.00529 0.00343 0.00230 0.00573 2.28016 R12 2.53601 0.00180 0.00264 0.00087 0.00351 2.53952 R13 1.82413 0.00340 0.00296 0.00328 0.00624 1.83037 R14 1.82512 0.00312 0.00255 0.00309 0.00564 1.83076 A1 2.17258 0.00264 0.00469 0.00585 0.01007 2.18265 A2 1.93538 0.00024 0.00370 0.00026 0.00349 1.93887 A3 2.17226 -0.00267 -0.00663 -0.00351 -0.01061 2.16165 A4 1.95897 -0.00034 -0.00318 -0.00135 -0.00451 1.95447 A5 1.95337 -0.00178 -0.00413 -0.00533 -0.00944 1.94393 A6 1.84570 0.00023 0.00333 -0.00194 0.00140 1.84709 A7 1.87359 0.00188 0.00200 0.00711 0.00910 1.88268 A8 1.93904 -0.00076 -0.00356 -0.00146 -0.00507 1.93396 A9 1.89313 0.00073 0.00569 0.00284 0.00852 1.90166 A10 1.89562 0.00108 -0.00198 0.00573 0.00375 1.89937 A11 1.98387 -0.00090 -0.00327 -0.00196 -0.00523 1.97864 A12 1.88159 0.00024 0.00503 0.00123 0.00626 1.88786 A13 1.94831 0.00010 -0.00335 -0.00103 -0.00437 1.94394 A14 1.86645 0.00057 0.00406 -0.00024 0.00382 1.87028 A15 1.91470 0.00002 -0.00420 0.00056 -0.00364 1.91106 A16 1.86275 0.00006 0.00261 0.00173 0.00433 1.86708 A17 2.19288 0.00043 0.00011 0.00097 0.00189 2.19478 A18 1.93415 0.00244 0.00366 0.00423 0.00870 1.94285 A19 2.15604 -0.00283 -0.00559 -0.00572 -0.01050 2.14554 A20 1.92400 -0.00212 -0.01089 -0.00425 -0.01515 1.90885 A21 1.90200 -0.00119 -0.00661 -0.00207 -0.00869 1.89332 D1 -2.44936 0.00061 0.01182 0.00735 0.01923 -2.43013 D2 -0.34128 0.00152 0.00923 0.01178 0.02108 -0.32020 D3 1.71686 0.00159 0.01587 0.01118 0.02713 1.74399 D4 0.77182 -0.00209 -0.03775 -0.02748 -0.06530 0.70652 D5 2.87991 -0.00118 -0.04034 -0.02305 -0.06346 2.81645 D6 -1.34514 -0.00111 -0.03370 -0.02365 -0.05741 -1.40255 D7 3.09900 0.00161 0.02431 0.01990 0.04400 -3.14018 D8 0.03699 -0.00138 -0.02522 -0.01544 -0.04045 -0.00346 D9 -0.86940 -0.00054 0.02399 -0.02703 -0.00305 -0.87246 D10 -3.02290 0.00061 0.02983 -0.02440 0.00542 -3.01748 D11 1.19309 -0.00098 0.02374 -0.03135 -0.00759 1.18550 D12 1.30261 -0.00038 0.01730 -0.03352 -0.01621 1.28640 D13 -2.91491 -0.00005 0.02376 -0.03417 -0.01040 -2.92531 D14 -0.87446 0.00022 0.02809 -0.03190 -0.00380 -0.87827 D15 -2.82364 -0.00065 0.01205 -0.03372 -0.02169 -2.84533 D16 -0.75797 -0.00032 0.01851 -0.03437 -0.01588 -0.77385 D17 1.28247 -0.00005 0.02284 -0.03210 -0.00928 1.27319 D18 -0.72700 -0.00009 0.01212 -0.02985 -0.01770 -0.74470 D19 1.33867 0.00023 0.01859 -0.03050 -0.01189 1.32678 D20 -2.90407 0.00051 0.02292 -0.02823 -0.00529 -2.90936 D21 0.30216 0.00168 0.01169 0.00471 0.01638 0.31854 D22 -2.82383 -0.00090 -0.04742 0.04163 -0.00577 -2.82960 D23 -1.77219 0.00153 0.00467 0.00450 0.00915 -1.76304 D24 1.38501 -0.00105 -0.05444 0.04142 -0.01300 1.37201 D25 2.49718 0.00115 0.00155 0.00231 0.00383 2.50101 D26 -0.62881 -0.00143 -0.05756 0.03923 -0.01831 -0.64712 D27 -3.11207 0.00121 0.01970 -0.01733 0.00244 -3.10963 D28 0.04474 -0.00134 -0.03762 0.01860 -0.01910 0.02564 Item Value Threshold Converged? Maximum Force 0.007544 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.108043 0.001800 NO RMS Displacement 0.024993 0.001200 NO Predicted change in Energy=-3.350687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018276 -0.014497 -0.003810 2 6 0 1.506122 0.042272 0.015783 3 8 0 1.987263 1.375728 0.084878 4 6 0 2.072911 -0.719254 1.199831 5 6 0 1.987024 -2.214927 1.044676 6 8 0 -0.688282 -0.816158 0.594795 7 8 0 -0.527661 0.956788 -0.776661 8 8 0 1.821659 -2.807688 0.006799 9 8 0 2.127288 -2.837614 2.227274 10 1 0 1.835346 -0.442983 -0.910308 11 1 0 1.549068 1.899743 -0.593818 12 1 0 3.130685 -0.465301 1.293116 13 1 0 1.591662 -0.422338 2.129647 14 1 0 -1.494479 0.898579 -0.770272 15 1 0 2.094769 -3.794051 2.076470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525580 0.000000 3 O 2.441880 1.419288 0.000000 4 C 2.513662 1.517610 2.374743 0.000000 5 C 3.156334 2.526823 3.716722 1.506150 0.000000 6 O 1.204117 2.426430 3.496130 2.828365 3.052247 7 O 1.341703 2.366555 2.691209 3.671323 4.438546 8 O 3.344756 2.867388 4.187421 2.418265 1.206607 9 O 4.189412 3.683787 4.728818 2.355005 1.343857 10 H 2.107428 1.096132 2.078746 2.141365 2.642868 11 H 2.543421 1.955418 0.962931 3.217256 4.450504 12 H 3.435287 2.128007 2.481258 1.091824 2.104964 13 H 2.703677 2.166010 2.751476 1.088264 2.132335 14 H 1.897458 3.217880 3.616833 4.384628 5.010870 15 H 4.803911 4.394350 5.541175 3.197398 1.889402 6 7 8 9 10 6 O 0.000000 7 O 2.247226 0.000000 8 O 3.257566 4.506040 0.000000 9 O 3.831281 5.519952 2.241609 0.000000 10 H 2.961974 2.749732 2.536355 3.957765 0.000000 11 H 3.714115 2.288099 4.753415 5.543957 2.381279 12 H 3.898110 4.437320 2.975725 2.739950 2.556067 13 H 2.776510 3.852290 3.201449 2.475881 3.049775 14 H 2.335312 0.968590 5.033589 6.005132 3.592650 15 H 4.336886 6.130903 2.308905 0.968799 4.496420 11 12 13 14 15 11 H 0.000000 12 H 3.414011 0.000000 13 H 3.579265 1.752205 0.000000 14 H 3.208838 5.244986 4.436058 0.000000 15 H 6.312490 3.573142 3.409457 6.558004 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 1.296528 -0.659379 -0.096303 2 6 0 0.669802 0.681359 0.273875 3 8 0 1.504233 1.773596 -0.079850 4 6 0 -0.668435 0.875496 -0.415018 5 6 0 -1.770758 0.034527 0.173321 6 8 0 0.701908 -1.593976 -0.568374 7 8 0 2.612068 -0.666535 0.167267 8 8 0 -1.755456 -0.486992 1.261293 9 8 0 -2.810872 -0.068044 -0.671423 10 1 0 0.510745 0.647954 1.357891 11 1 0 2.391056 1.609083 0.257367 12 1 0 -0.963044 1.920307 -0.298171 13 1 0 -0.596045 0.683396 -1.483745 14 1 0 2.984093 -1.526630 -0.077682 15 1 0 -3.504672 -0.590536 -0.242223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8411985 1.0702882 0.9058638 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 471.2497053478 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 = 471.2281981371 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 1.296528 -0.659379 -0.096303 2 C 2 1.9255 1.100 0.669802 0.681359 0.273875 3 O 3 1.7500 1.100 1.504233 1.773596 -0.079850 4 C 4 1.9255 1.100 -0.668435 0.875496 -0.415018 5 C 5 1.9255 1.100 -1.770758 0.034527 0.173321 6 O 6 1.7500 1.100 0.701908 -1.593976 -0.568374 7 O 7 1.7500 1.100 2.612068 -0.666535 0.167267 8 O 8 1.7500 1.100 -1.755456 -0.486992 1.261293 9 O 9 1.7500 1.100 -2.810872 -0.068044 -0.671423 10 H 10 1.4430 1.100 0.510745 0.647954 1.357891 11 H 11 1.4430 1.100 2.391056 1.609083 0.257367 12 H 12 1.4430 1.100 -0.963044 1.920307 -0.298171 13 H 13 1.4430 1.100 -0.596045 0.683396 -1.483745 14 H 14 1.4430 1.100 2.984093 -1.526630 -0.077682 15 H 15 1.4430 1.100 -3.504672 -0.590536 -0.242223 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8783 LenP2D= 19984. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.12D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Lowest energy guess from the checkpoint file: "M2.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.002712 -0.001221 0.006801 Ang= -0.85 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.004453 0.000429 0.003336 Ang= 0.64 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= 5394843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 912 130. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1332 436. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -532.454433922 A.U. after 17 cycles NFock= 17 Conv=0.49D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8783 LenP2D= 19984. 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 0.000451520 0.003248946 0.003258598 2 6 0.000505789 -0.001401837 -0.001924877 3 8 -0.000421431 -0.000255811 0.000939316 4 6 0.001271323 0.000101038 0.000135223 5 6 -0.003928634 0.000787299 0.001088833 6 8 -0.000921792 -0.001411267 -0.000685457 7 8 0.000112803 -0.000467493 -0.001264685 8 8 0.001664222 -0.000468282 -0.001054828 9 8 0.000926546 0.000279378 0.000330560 10 1 0.000341704 0.000341024 0.000029214 11 1 0.000102217 -0.000312412 -0.000373087 12 1 0.000174279 0.000069048 -0.000200887 13 1 0.000068696 0.000006799 -0.000037902 14 1 -0.000333019 -0.000315433 0.000115002 15 1 -0.000014222 -0.000200998 -0.000355024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928634 RMS 0.001140723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113190 RMS 0.000494070 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 Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -2.53D-04 DEPred=-3.35D-04 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.2426D-01 6.4136D-01 Trust test= 7.54D-01 RLast= 2.14D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00404 0.00621 0.01073 0.02281 Eigenvalues --- 0.02375 0.03436 0.04096 0.05118 0.05484 Eigenvalues --- 0.05565 0.05848 0.07911 0.09591 0.13049 Eigenvalues --- 0.15604 0.15994 0.16329 0.17481 0.20251 Eigenvalues --- 0.22154 0.24434 0.24976 0.25143 0.25368 Eigenvalues --- 0.29273 0.30317 0.32438 0.34055 0.34151 Eigenvalues --- 0.34279 0.40972 0.50651 0.51254 0.51700 Eigenvalues --- 0.52757 0.55795 0.94086 0.95662 RFO step: Lambda=-3.17747491D-04 EMin= 1.96479015D-03 Quartic linear search produced a step of -0.18804. Iteration 1 RMS(Cart)= 0.03527824 RMS(Int)= 0.00054017 Iteration 2 RMS(Cart)= 0.00099748 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88293 0.00064 -0.00080 0.00676 0.00596 2.88889 R2 2.27545 0.00111 -0.00034 0.00266 0.00232 2.27777 R3 2.53545 0.00018 0.00093 -0.00666 -0.00573 2.52972 R4 2.68207 -0.00062 0.00061 -0.00546 -0.00485 2.67721 R5 2.86787 -0.00030 -0.00002 -0.00046 -0.00047 2.86739 R6 2.07139 -0.00007 -0.00050 0.00333 0.00282 2.07421 R7 1.81968 0.00005 -0.00048 0.00290 0.00242 1.82210 R8 2.84621 -0.00032 -0.00037 0.00231 0.00194 2.84816 R9 2.06325 0.00017 -0.00029 0.00236 0.00206 2.06531 R10 2.05652 -0.00006 -0.00016 0.00060 0.00045 2.05697 R11 2.28016 0.00091 0.00001 0.00011 0.00012 2.28028 R12 2.53952 0.00004 0.00017 -0.00127 -0.00110 2.53843 R13 1.83037 0.00035 -0.00024 0.00168 0.00144 1.83181 R14 1.83076 0.00025 -0.00026 0.00174 0.00148 1.83225 A1 2.18265 0.00026 -0.00041 0.00286 0.00222 2.18487 A2 1.93887 0.00043 0.00051 -0.00290 -0.00262 1.93626 A3 2.16165 -0.00068 -0.00010 0.00022 -0.00011 2.16154 A4 1.95447 -0.00018 -0.00016 0.00001 -0.00015 1.95432 A5 1.94393 -0.00019 0.00047 -0.00360 -0.00313 1.94080 A6 1.84709 0.00043 0.00079 -0.00337 -0.00259 1.84450 A7 1.88268 -0.00005 -0.00108 0.00569 0.00461 1.88730 A8 1.93396 -0.00001 -0.00017 0.00248 0.00231 1.93628 A9 1.90166 0.00001 0.00019 -0.00144 -0.00126 1.90040 A10 1.89937 -0.00057 -0.00133 0.00815 0.00682 1.90619 A11 1.97864 -0.00067 -0.00005 -0.00086 -0.00091 1.97773 A12 1.88786 0.00019 0.00041 -0.00322 -0.00282 1.88504 A13 1.94394 0.00007 -0.00024 0.00170 0.00146 1.94540 A14 1.87028 0.00022 0.00056 -0.00229 -0.00173 1.86855 A15 1.91106 0.00026 -0.00064 0.00432 0.00368 1.91474 A16 1.86708 -0.00004 0.00001 0.00010 0.00011 1.86718 A17 2.19478 -0.00016 -0.00032 0.00011 -0.00027 2.19451 A18 1.94285 0.00017 -0.00048 0.00215 0.00162 1.94447 A19 2.14554 -0.00002 0.00021 -0.00241 -0.00225 2.14329 A20 1.90885 -0.00056 -0.00059 0.00386 0.00327 1.91212 A21 1.89332 -0.00058 -0.00045 0.00228 0.00183 1.89515 D1 -2.43013 -0.00048 0.00011 0.00129 0.00140 -2.42873 D2 -0.32020 -0.00080 -0.00105 0.00607 0.00501 -0.31519 D3 1.74399 -0.00063 -0.00009 0.00041 0.00032 1.74430 D4 0.70652 0.00102 0.00036 0.03938 0.03975 0.74627 D5 2.81645 0.00070 -0.00080 0.04416 0.04336 2.85981 D6 -1.40255 0.00087 0.00016 0.03850 0.03867 -1.36388 D7 -3.14018 -0.00081 -0.00060 -0.01683 -0.01740 3.12560 D8 -0.00346 0.00067 -0.00036 0.02072 0.02034 0.01688 D9 -0.87246 -0.00049 0.00815 -0.07168 -0.06353 -0.93598 D10 -3.01748 -0.00010 0.00840 -0.07108 -0.06268 -3.08016 D11 1.18550 -0.00008 0.00892 -0.07427 -0.06536 1.12014 D12 1.28640 0.00022 0.00851 -0.05621 -0.04770 1.23870 D13 -2.92531 0.00022 0.00946 -0.06176 -0.05230 -2.97761 D14 -0.87827 0.00033 0.00958 -0.06264 -0.05305 -0.93132 D15 -2.84533 -0.00016 0.00788 -0.05465 -0.04677 -2.89210 D16 -0.77385 -0.00016 0.00883 -0.06020 -0.05137 -0.82522 D17 1.27319 -0.00005 0.00896 -0.06108 -0.05212 1.22107 D18 -0.74470 -0.00020 0.00716 -0.04915 -0.04199 -0.78669 D19 1.32678 -0.00020 0.00811 -0.05469 -0.04659 1.28019 D20 -2.90936 -0.00009 0.00823 -0.05557 -0.04735 -2.95671 D21 0.31854 0.00096 0.00061 0.07554 0.07615 0.39469 D22 -2.82960 -0.00045 -0.01389 0.05146 0.03756 -2.79203 D23 -1.76304 0.00098 -0.00025 0.08158 0.08134 -1.68170 D24 1.37201 -0.00043 -0.01474 0.05750 0.04275 1.41476 D25 2.50101 0.00077 -0.00023 0.08049 0.08027 2.58128 D26 -0.64712 -0.00065 -0.01473 0.05641 0.04168 -0.60545 D27 -3.10963 0.00071 0.00576 0.02332 0.02905 -3.08057 D28 0.02564 -0.00065 -0.00829 0.00005 -0.00820 0.01744 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.105513 0.001800 NO RMS Displacement 0.035231 0.001200 NO Predicted change in Energy=-1.874687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015632 -0.019514 0.013972 2 6 0 1.510981 0.060097 0.026181 3 8 0 1.971432 1.397232 0.110757 4 6 0 2.091470 -0.714102 1.194953 5 6 0 1.965324 -2.208220 1.042351 6 8 0 -0.673167 -0.838123 0.605902 7 8 0 -0.537494 0.922757 -0.780904 8 8 0 1.831415 -2.801385 0.000106 9 8 0 2.075905 -2.833112 2.226275 10 1 0 1.840066 -0.409669 -0.909664 11 1 0 1.567459 1.917153 -0.593652 12 1 0 3.158862 -0.486813 1.253941 13 1 0 1.647497 -0.402763 2.138770 14 1 0 -1.503715 0.845007 -0.785179 15 1 0 2.044696 -3.790247 2.074590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528736 0.000000 3 O 2.442327 1.416721 0.000000 4 C 2.513374 1.517359 2.376472 0.000000 5 C 3.126049 2.526716 3.723867 1.507179 0.000000 6 O 1.205344 2.431744 3.497984 2.829414 3.004878 7 O 1.338672 2.364702 2.704606 3.673523 4.403564 8 O 3.339248 2.879486 4.202408 2.419098 1.206670 9 O 4.145497 3.678343 4.730976 2.356707 1.343277 10 H 2.109251 1.097626 2.079281 2.141330 2.657224 11 H 2.574115 1.958581 0.964212 3.224469 4.455728 12 H 3.439957 2.126503 2.503294 1.092916 2.105361 13 H 2.725370 2.167004 2.730888 1.088501 2.136076 14 H 1.897480 3.219127 3.631019 4.390569 4.969536 15 H 4.765451 4.393857 5.547247 3.199784 1.890668 6 7 8 9 10 6 O 0.000000 7 O 2.245515 0.000000 8 O 3.239493 4.482291 0.000000 9 O 3.763374 5.475356 2.239779 0.000000 10 H 2.965949 2.728503 2.558918 3.970240 0.000000 11 H 3.748451 2.335533 4.763069 5.547569 2.363954 12 H 3.902284 4.448654 2.948128 2.761041 2.535026 13 H 2.815085 3.880165 3.218865 2.469369 3.054517 14 H 2.336203 0.969353 5.003592 5.950722 3.573595 15 H 4.273039 6.085553 2.307991 0.969582 4.513973 11 12 13 14 15 11 H 0.000000 12 H 3.424210 0.000000 13 H 3.585324 1.753343 0.000000 14 H 3.258572 5.260359 4.476219 0.000000 15 H 6.318361 3.581551 3.411295 6.500391 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 1.278849 -0.663566 -0.109950 2 6 0 0.683403 0.692534 0.268823 3 8 0 1.531938 1.765590 -0.099468 4 6 0 -0.663437 0.905609 -0.396759 5 6 0 -1.754696 0.036169 0.173169 6 8 0 0.660320 -1.588843 -0.572701 7 8 0 2.585200 -0.709917 0.178740 8 8 0 -1.755198 -0.465528 1.270598 9 8 0 -2.785477 -0.079578 -0.680345 10 1 0 0.540988 0.660604 1.356703 11 1 0 2.409954 1.617228 0.270371 12 1 0 -0.961508 1.943995 -0.231306 13 1 0 -0.602952 0.759968 -1.473775 14 1 0 2.938568 -1.581613 -0.055617 15 1 0 -3.484019 -0.598443 -0.252667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8128595 1.0815645 0.9127190 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 471.6142596485 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 = 471.5927338374 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 1.278849 -0.663566 -0.109950 2 C 2 1.9255 1.100 0.683403 0.692534 0.268823 3 O 3 1.7500 1.100 1.531938 1.765590 -0.099468 4 C 4 1.9255 1.100 -0.663437 0.905609 -0.396759 5 C 5 1.9255 1.100 -1.754696 0.036169 0.173169 6 O 6 1.7500 1.100 0.660320 -1.588843 -0.572701 7 O 7 1.7500 1.100 2.585200 -0.709917 0.178740 8 O 8 1.7500 1.100 -1.755198 -0.465528 1.270598 9 O 9 1.7500 1.100 -2.785477 -0.079578 -0.680345 10 H 10 1.4430 1.100 0.540988 0.660604 1.356703 11 H 11 1.4430 1.100 2.409954 1.617228 0.270371 12 H 12 1.4430 1.100 -0.961508 1.943995 -0.231306 13 H 13 1.4430 1.100 -0.602952 0.759968 -1.473775 14 H 14 1.4430 1.100 2.938568 -1.581613 -0.055617 15 H 15 1.4430 1.100 -3.484019 -0.598443 -0.252667 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8784 LenP2D= 19986. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.17D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.000587 -0.000356 0.004434 Ang= 0.51 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= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 890 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1319 467. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.454577213 A.U. after 17 cycles NFock= 17 Conv=0.63D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8784 LenP2D= 19986. 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 0.001186581 -0.001237198 0.000215717 2 6 -0.001699033 -0.002522150 -0.001751327 3 8 0.000175498 0.001230630 0.000635956 4 6 0.000795342 0.000603602 0.000657651 5 6 0.001028234 0.000438832 0.000265905 6 8 0.000146949 0.000536486 0.000440804 7 8 -0.001252710 0.001956620 -0.001157944 8 8 -0.000059045 0.000070050 -0.001260339 9 8 -0.000188540 -0.000039189 0.001197196 10 1 -0.000129658 0.000753711 0.000808497 11 1 0.000306411 -0.001561952 0.000564153 12 1 -0.000358211 -0.000513073 -0.000049046 13 1 -0.000112892 0.000085420 -0.000390087 14 1 0.000391342 -0.000422726 0.000288111 15 1 -0.000230269 0.000620936 -0.000465249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522150 RMS 0.000894872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929289 RMS 0.000611596 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 2 4 3 5 6 DE= -1.43D-04 DEPred=-1.87D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 7.1352D-01 7.6191D-01 Trust test= 7.64D-01 RLast= 2.54D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00126 0.00428 0.00639 0.01077 0.02290 Eigenvalues --- 0.02400 0.04017 0.04402 0.05100 0.05516 Eigenvalues --- 0.05582 0.05904 0.07923 0.09590 0.13261 Eigenvalues --- 0.15543 0.15990 0.16849 0.17737 0.20793 Eigenvalues --- 0.22072 0.24421 0.24952 0.25192 0.26653 Eigenvalues --- 0.29581 0.30375 0.32924 0.34071 0.34160 Eigenvalues --- 0.35552 0.40624 0.50692 0.51280 0.51786 Eigenvalues --- 0.55696 0.58008 0.93117 0.96456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.72807347D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72451 -0.72451 Iteration 1 RMS(Cart)= 0.03506260 RMS(Int)= 0.00070922 Iteration 2 RMS(Cart)= 0.00087220 RMS(Int)= 0.00005884 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00005884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88889 -0.00051 0.00432 -0.00113 0.00319 2.89208 R2 2.27777 -0.00023 0.00168 0.00013 0.00181 2.27958 R3 2.52972 0.00193 -0.00415 0.00287 -0.00128 2.52844 R4 2.67721 -0.00009 -0.00351 -0.00034 -0.00386 2.67336 R5 2.86739 -0.00035 -0.00034 -0.00095 -0.00129 2.86610 R6 2.07421 -0.00105 0.00205 -0.00243 -0.00038 2.07383 R7 1.82210 -0.00138 0.00175 -0.00189 -0.00014 1.82196 R8 2.84816 -0.00110 0.00141 -0.00291 -0.00150 2.84665 R9 2.06531 -0.00046 0.00150 -0.00097 0.00053 2.06584 R10 2.05697 -0.00027 0.00032 -0.00047 -0.00015 2.05682 R11 2.28028 0.00106 0.00009 0.00112 0.00121 2.28148 R12 2.53843 0.00034 -0.00079 0.00046 -0.00033 2.53809 R13 1.83181 -0.00036 0.00105 -0.00033 0.00071 1.83253 R14 1.83225 -0.00053 0.00107 -0.00064 0.00043 1.83268 A1 2.18487 -0.00051 0.00161 -0.00078 0.00062 2.18549 A2 1.93626 0.00089 -0.00189 0.00334 0.00124 1.93749 A3 2.16154 -0.00036 -0.00008 -0.00117 -0.00145 2.16009 A4 1.95432 -0.00009 -0.00011 -0.00292 -0.00303 1.95128 A5 1.94080 0.00056 -0.00227 0.00133 -0.00095 1.93985 A6 1.84450 0.00014 -0.00188 0.00570 0.00382 1.84833 A7 1.88730 -0.00090 0.00334 -0.00662 -0.00328 1.88402 A8 1.93628 0.00017 0.00168 -0.00042 0.00126 1.93753 A9 1.90040 0.00016 -0.00091 0.00341 0.00248 1.90288 A10 1.90619 -0.00171 0.00494 -0.00929 -0.00435 1.90185 A11 1.97773 -0.00079 -0.00066 -0.00415 -0.00482 1.97291 A12 1.88504 0.00071 -0.00204 0.00447 0.00241 1.88745 A13 1.94540 -0.00026 0.00106 -0.00240 -0.00134 1.94406 A14 1.86855 -0.00026 -0.00125 -0.00296 -0.00422 1.86433 A15 1.91474 0.00064 0.00266 0.00311 0.00577 1.92051 A16 1.86718 0.00001 0.00008 0.00231 0.00239 1.86957 A17 2.19451 -0.00072 -0.00019 -0.00176 -0.00211 2.19240 A18 1.94447 -0.00012 0.00117 0.00016 0.00117 1.94564 A19 2.14329 0.00085 -0.00163 0.00294 0.00114 2.14443 A20 1.91212 -0.00098 0.00237 -0.00576 -0.00340 1.90873 A21 1.89515 -0.00106 0.00132 -0.00605 -0.00473 1.89042 D1 -2.42873 0.00068 0.00101 0.04523 0.04624 -2.38249 D2 -0.31519 -0.00014 0.00363 0.03564 0.03927 -0.27592 D3 1.74430 0.00044 0.00023 0.04377 0.04400 1.78830 D4 0.74627 0.00019 0.02880 -0.00018 0.02862 0.77488 D5 2.85981 -0.00063 0.03141 -0.00977 0.02165 2.88146 D6 -1.36388 -0.00006 0.02801 -0.00164 0.02637 -1.33751 D7 3.12560 0.00019 -0.01261 0.02063 0.00803 3.13363 D8 0.01688 -0.00029 0.01474 -0.02407 -0.00934 0.00755 D9 -0.93598 -0.00021 -0.04603 -0.01573 -0.06175 -0.99773 D10 -3.08016 -0.00024 -0.04541 -0.01093 -0.05634 -3.13651 D11 1.12014 0.00002 -0.04735 -0.01072 -0.05808 1.06206 D12 1.23870 0.00055 -0.03456 0.02139 -0.01317 1.22553 D13 -2.97761 0.00022 -0.03789 0.01818 -0.01971 -2.99732 D14 -0.93132 0.00051 -0.03844 0.02234 -0.01610 -0.94742 D15 -2.89210 0.00019 -0.03388 0.01409 -0.01979 -2.91189 D16 -0.82522 -0.00014 -0.03721 0.01088 -0.02633 -0.85155 D17 1.22107 0.00015 -0.03776 0.01505 -0.02272 1.19835 D18 -0.78669 -0.00004 -0.03042 0.01165 -0.01877 -0.80546 D19 1.28019 -0.00036 -0.03375 0.00845 -0.02531 1.25488 D20 -2.95671 -0.00007 -0.03430 0.01261 -0.02170 -2.97840 D21 0.39469 0.00026 0.05518 0.01102 0.06621 0.46091 D22 -2.79203 0.00062 0.02722 0.04416 0.07138 -2.72065 D23 -1.68170 0.00002 0.05893 0.00990 0.06882 -1.61288 D24 1.41476 0.00038 0.03097 0.04303 0.07399 1.48875 D25 2.58128 -0.00018 0.05816 0.00720 0.06536 2.64664 D26 -0.60545 0.00019 0.03020 0.04033 0.07052 -0.53492 D27 -3.08057 -0.00032 0.02105 -0.02147 -0.00044 -3.08101 D28 0.01744 -0.00001 -0.00594 0.01039 0.00446 0.02190 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.130060 0.001800 NO RMS Displacement 0.035103 0.001200 NO Predicted change in Energy=-9.049692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013175 -0.029494 0.023974 2 6 0 1.514284 0.065590 0.028607 3 8 0 1.956963 1.405652 0.126522 4 6 0 2.107117 -0.708478 1.190360 5 6 0 1.975140 -2.200800 1.033040 6 8 0 -0.662009 -0.834103 0.645889 7 8 0 -0.548807 0.893137 -0.783542 8 8 0 1.892649 -2.792596 -0.016041 9 8 0 2.008381 -2.825418 2.221597 10 1 0 1.846811 -0.390921 -0.912331 11 1 0 1.584290 1.912953 -0.603770 12 1 0 3.177017 -0.488557 1.235333 13 1 0 1.675223 -0.393806 2.138575 14 1 0 -1.514655 0.806964 -0.774047 15 1 0 1.975871 -3.781824 2.064233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530423 0.000000 3 O 2.439591 1.414680 0.000000 4 C 2.513387 1.516675 2.371464 0.000000 5 C 3.112264 2.521468 3.718683 1.506384 0.000000 6 O 1.206300 2.434489 3.485005 2.824941 2.995381 7 O 1.337995 2.366593 2.714732 3.676328 4.386653 8 O 3.356859 2.883466 4.201160 2.417633 1.207310 9 O 4.090652 3.662140 4.721646 2.356828 1.343101 10 H 2.113491 1.097424 2.078226 2.142408 2.660188 11 H 2.592114 1.953856 0.964140 3.219340 4.444646 12 H 3.443175 2.127898 2.511180 1.093195 2.101715 13 H 2.730375 2.165390 2.713998 1.088422 2.139483 14 H 1.894978 3.219994 3.636149 4.390067 4.948826 15 H 4.711576 4.377149 5.537598 3.197864 1.887590 6 7 8 9 10 6 O 0.000000 7 O 2.244871 0.000000 8 O 3.286354 4.487136 0.000000 9 O 3.684994 5.421967 2.240869 0.000000 10 H 2.986409 2.721098 2.563880 3.971699 0.000000 11 H 3.762157 2.371169 4.752126 5.533057 2.339223 12 H 3.899355 4.457207 2.919612 2.792732 2.528130 13 H 2.807958 3.891182 3.231693 2.455733 3.055729 14 H 2.331592 0.969731 5.014092 5.880464 3.571204 15 H 4.202282 6.028191 2.305003 0.969810 4.513848 11 12 13 14 15 11 H 0.000000 12 H 3.418528 0.000000 13 H 3.584671 1.755053 0.000000 14 H 3.294794 5.265716 4.483362 0.000000 15 H 6.300958 3.602143 3.402144 6.426242 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 1.265350 -0.671285 -0.094716 2 6 0 0.687072 0.701247 0.257343 3 8 0 1.544073 1.751774 -0.146716 4 6 0 -0.659315 0.914570 -0.407516 5 6 0 -1.748773 0.054604 0.177919 6 8 0 0.641797 -1.587570 -0.570911 7 8 0 2.565631 -0.737460 0.213704 8 8 0 -1.772404 -0.380498 1.303852 9 8 0 -2.745435 -0.142229 -0.700627 10 1 0 0.552146 0.700303 1.346441 11 1 0 2.407212 1.627863 0.264626 12 1 0 -0.956883 1.954298 -0.247852 13 1 0 -0.599704 0.759969 -1.483252 14 1 0 2.905205 -1.617312 -0.011967 15 1 0 -3.443265 -0.652074 -0.260601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7838297 1.0883759 0.9218167 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 471.9251789575 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 = 471.9036361432 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 1.265350 -0.671285 -0.094716 2 C 2 1.9255 1.100 0.687072 0.701247 0.257343 3 O 3 1.7500 1.100 1.544073 1.751774 -0.146716 4 C 4 1.9255 1.100 -0.659315 0.914570 -0.407516 5 C 5 1.9255 1.100 -1.748773 0.054604 0.177919 6 O 6 1.7500 1.100 0.641797 -1.587570 -0.570911 7 O 7 1.7500 1.100 2.565631 -0.737460 0.213704 8 O 8 1.7500 1.100 -1.772404 -0.380498 1.303852 9 O 9 1.7500 1.100 -2.745435 -0.142229 -0.700627 10 H 10 1.4430 1.100 0.552146 0.700303 1.346441 11 H 11 1.4430 1.100 2.407212 1.627863 0.264626 12 H 12 1.4430 1.100 -0.956883 1.954298 -0.247852 13 H 13 1.4430 1.100 -0.599704 0.759969 -1.483252 14 H 14 1.4430 1.100 2.905205 -1.617312 -0.011967 15 H 15 1.4430 1.100 -3.443265 -0.652074 -0.260601 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8784 LenP2D= 20006. 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: "M2.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999911 0.013031 0.001394 0.002303 Ang= 1.52 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= 5394843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 910 130. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1324 428. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -532.454676443 A.U. after 17 cycles NFock= 17 Conv=0.80D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8784 LenP2D= 20006. 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 0.000926163 -0.000764204 0.002373734 2 6 -0.001721010 -0.003534972 -0.001943086 3 8 0.000010971 0.002470975 -0.000303906 4 6 0.001088651 0.000189256 0.000551780 5 6 -0.000205754 0.000389739 0.000715378 6 8 0.001010437 0.000455613 -0.000747181 7 8 -0.001459164 0.001458851 -0.001607669 8 8 0.000102531 0.000332220 -0.000548617 9 8 0.000117497 -0.000851249 0.000369596 10 1 -0.000087887 0.000671434 0.000945366 11 1 0.000423846 -0.000891497 0.000812006 12 1 -0.000572076 -0.000081396 -0.000245476 13 1 -0.000130898 -0.000227360 -0.000543048 14 1 0.000651870 -0.000179001 0.000171972 15 1 -0.000155178 0.000561592 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534972 RMS 0.001046000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069852 RMS 0.000546639 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 4 5 6 7 DE= -9.92D-05 DEPred=-9.05D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.2000D+00 6.7872D-01 Trust test= 1.10D+00 RLast= 2.26D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 1 0 Eigenvalues --- 0.00121 0.00430 0.00666 0.01076 0.02292 Eigenvalues --- 0.02379 0.03979 0.04485 0.04770 0.05534 Eigenvalues --- 0.05574 0.05956 0.07944 0.09575 0.13343 Eigenvalues --- 0.14729 0.16039 0.16514 0.17701 0.20780 Eigenvalues --- 0.21734 0.24327 0.24942 0.25722 0.26285 Eigenvalues --- 0.30270 0.30631 0.32730 0.34062 0.34150 Eigenvalues --- 0.35354 0.42597 0.50770 0.51263 0.51748 Eigenvalues --- 0.55699 0.58125 0.94348 0.98219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-6.54494701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19436 -0.00418 -0.19018 Iteration 1 RMS(Cart)= 0.01613884 RMS(Int)= 0.00011084 Iteration 2 RMS(Cart)= 0.00016302 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89208 -0.00118 0.00175 -0.00402 -0.00226 2.88982 R2 2.27958 -0.00123 0.00079 -0.00077 0.00003 2.27960 R3 2.52844 0.00207 -0.00134 0.00423 0.00289 2.53134 R4 2.67336 0.00167 -0.00167 0.00504 0.00337 2.67673 R5 2.86610 0.00017 -0.00034 0.00089 0.00055 2.86665 R6 2.07383 -0.00112 0.00046 -0.00323 -0.00277 2.07107 R7 1.82196 -0.00125 0.00043 -0.00172 -0.00129 1.82067 R8 2.84665 -0.00048 0.00008 -0.00142 -0.00134 2.84531 R9 2.06584 -0.00059 0.00049 -0.00155 -0.00105 2.06479 R10 2.05682 -0.00049 0.00006 -0.00114 -0.00108 2.05574 R11 2.28148 0.00031 0.00026 0.00070 0.00096 2.28244 R12 2.53809 0.00046 -0.00027 0.00099 0.00071 2.53881 R13 1.83253 -0.00063 0.00041 -0.00073 -0.00032 1.83221 R14 1.83268 -0.00055 0.00037 -0.00061 -0.00024 1.83243 A1 2.18549 -0.00078 0.00054 -0.00212 -0.00159 2.18390 A2 1.93749 0.00065 -0.00026 0.00247 0.00220 1.93969 A3 2.16009 0.00012 -0.00030 -0.00031 -0.00063 2.15946 A4 1.95128 -0.00022 -0.00062 -0.00322 -0.00384 1.94744 A5 1.93985 0.00003 -0.00078 -0.00075 -0.00154 1.93831 A6 1.84833 0.00024 0.00025 0.00391 0.00416 1.85249 A7 1.88402 -0.00012 0.00024 -0.00176 -0.00153 1.88248 A8 1.93753 0.00001 0.00068 -0.00110 -0.00041 1.93712 A9 1.90288 0.00007 0.00024 0.00314 0.00338 1.90627 A10 1.90185 -0.00049 0.00045 -0.00313 -0.00268 1.89917 A11 1.97291 -0.00031 -0.00111 -0.00255 -0.00367 1.96925 A12 1.88745 0.00002 -0.00007 0.00105 0.00098 1.88843 A13 1.94406 -0.00004 0.00002 -0.00193 -0.00191 1.94215 A14 1.86433 0.00019 -0.00115 0.00249 0.00134 1.86567 A15 1.92051 0.00005 0.00182 -0.00164 0.00017 1.92068 A16 1.86957 0.00013 0.00048 0.00317 0.00366 1.87323 A17 2.19240 -0.00099 -0.00046 -0.00336 -0.00385 2.18854 A18 1.94564 0.00070 0.00054 0.00320 0.00370 1.94934 A19 2.14443 0.00029 -0.00021 0.00023 -0.00001 2.14442 A20 1.90873 -0.00055 -0.00004 -0.00469 -0.00473 1.90400 A21 1.89042 -0.00018 -0.00057 -0.00184 -0.00241 1.88801 D1 -2.38249 -0.00005 0.00925 -0.00386 0.00538 -2.37711 D2 -0.27592 -0.00034 0.00859 -0.00885 -0.00026 -0.27618 D3 1.78830 -0.00010 0.00861 -0.00317 0.00544 1.79374 D4 0.77488 0.00025 0.01312 -0.00634 0.00678 0.78166 D5 2.88146 -0.00003 0.01245 -0.01132 0.00114 2.88259 D6 -1.33751 0.00021 0.01248 -0.00565 0.00684 -1.33067 D7 3.13363 -0.00017 -0.00175 0.00131 -0.00043 3.13320 D8 0.00755 0.00014 0.00205 -0.00110 0.00095 0.00850 D9 -0.99773 -0.00017 -0.02408 -0.00324 -0.02732 -1.02505 D10 -3.13651 0.00002 -0.02287 0.00095 -0.02192 3.12476 D11 1.06206 0.00000 -0.02372 -0.00114 -0.02486 1.03721 D12 1.22553 0.00013 -0.01163 0.00020 -0.01143 1.21410 D13 -2.99732 0.00020 -0.01378 0.00245 -0.01132 -3.00864 D14 -0.94742 0.00034 -0.01322 0.00585 -0.00737 -0.95479 D15 -2.91189 -0.00021 -0.01274 -0.00547 -0.01821 -2.93010 D16 -0.85155 -0.00014 -0.01489 -0.00322 -0.01810 -0.86965 D17 1.19835 0.00000 -0.01433 0.00018 -0.01415 1.18420 D18 -0.80546 -0.00022 -0.01163 -0.00602 -0.01765 -0.82311 D19 1.25488 -0.00016 -0.01378 -0.00377 -0.01755 1.23733 D20 -2.97840 -0.00001 -0.01322 -0.00037 -0.01359 -2.99200 D21 0.46091 0.00009 0.02735 0.00304 0.03040 0.49130 D22 -2.72065 0.00013 0.02102 0.00508 0.02610 -2.69455 D23 -1.61288 0.00012 0.02885 0.00160 0.03044 -1.58244 D24 1.48875 0.00017 0.02251 0.00364 0.02615 1.51490 D25 2.64664 -0.00017 0.02797 -0.00268 0.02529 2.67192 D26 -0.53492 -0.00012 0.02163 -0.00064 0.02099 -0.51393 D27 -3.08101 -0.00015 0.00544 -0.00761 -0.00216 -3.08318 D28 0.02190 -0.00014 -0.00069 -0.00573 -0.00643 0.01546 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.068697 0.001800 NO RMS Displacement 0.016142 0.001200 NO Predicted change in Energy=-3.277890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007914 -0.035862 0.027438 2 6 0 1.517825 0.067332 0.027555 3 8 0 1.949009 1.412465 0.132743 4 6 0 2.116257 -0.705099 1.187905 5 6 0 1.974228 -2.195975 1.032423 6 8 0 -0.648931 -0.845275 0.651249 7 8 0 -0.554152 0.883571 -0.779158 8 8 0 1.910403 -2.786741 -0.019122 9 8 0 1.979639 -2.821899 2.221172 10 1 0 1.853499 -0.379937 -0.914997 11 1 0 1.588561 1.913073 -0.607338 12 1 0 3.186928 -0.490262 1.224866 13 1 0 1.688971 -0.386698 2.136305 14 1 0 -1.518742 0.786881 -0.762782 15 1 0 1.939519 -3.777274 2.060142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529224 0.000000 3 O 2.436860 1.416463 0.000000 4 C 2.511307 1.516965 2.371796 0.000000 5 C 3.099189 2.518059 3.718992 1.505675 0.000000 6 O 1.206314 2.432421 3.480737 2.820268 2.975003 7 O 1.339526 2.368569 2.716083 3.677539 4.377000 8 O 3.354019 2.881324 4.202128 2.415062 1.207818 9 O 4.065075 3.656895 4.721474 2.359481 1.343479 10 H 2.114575 1.095961 2.078361 2.144054 2.665523 11 H 2.598080 1.953165 0.963458 3.218103 4.440927 12 H 3.441995 2.128467 2.519037 1.092638 2.101697 13 H 2.729437 2.163853 2.705341 1.087849 2.138554 14 H 1.893133 3.219180 3.635741 4.386844 4.931635 15 H 4.682152 4.369236 5.536095 3.198483 1.886245 6 7 8 9 10 6 O 0.000000 7 O 2.245875 0.000000 8 O 3.281596 4.485852 0.000000 9 O 3.644321 5.399313 2.241639 0.000000 10 H 2.988615 2.722441 2.568761 3.976763 0.000000 11 H 3.768143 2.383404 4.747402 5.529319 2.328677 12 H 3.894725 4.460853 2.907032 2.808328 2.523731 13 H 2.807395 3.891672 3.233435 2.453955 3.055742 14 H 2.328087 0.969562 5.008277 5.845164 3.571644 15 H 4.157122 6.000291 2.303333 0.969681 4.516719 11 12 13 14 15 11 H 0.000000 12 H 3.418738 0.000000 13 H 3.581425 1.756509 0.000000 14 H 3.308747 5.265470 4.480113 0.000000 15 H 6.294336 3.613608 3.400674 6.384354 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 1.255070 -0.674168 -0.090313 2 6 0 0.690273 0.703800 0.257156 3 8 0 1.556979 1.742860 -0.161825 4 6 0 -0.655615 0.924479 -0.406972 5 6 0 -1.743425 0.062500 0.176741 6 8 0 0.620732 -1.585701 -0.561392 7 8 0 2.556540 -0.754114 0.216469 8 8 0 -1.775071 -0.351476 1.310957 9 8 0 -2.729665 -0.159384 -0.708151 10 1 0 0.561697 0.714760 1.345494 11 1 0 2.412821 1.624468 0.264518 12 1 0 -0.951086 1.963457 -0.242417 13 1 0 -0.595063 0.771264 -1.482274 14 1 0 2.881494 -1.639546 -0.008178 15 1 0 -3.423810 -0.671553 -0.265289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7778717 1.0935371 0.9260779 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 472.2407831655 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 = 472.2192115210 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 1.255070 -0.674168 -0.090313 2 C 2 1.9255 1.100 0.690273 0.703800 0.257156 3 O 3 1.7500 1.100 1.556979 1.742860 -0.161825 4 C 4 1.9255 1.100 -0.655615 0.924479 -0.406972 5 C 5 1.9255 1.100 -1.743425 0.062500 0.176741 6 O 6 1.7500 1.100 0.620732 -1.585701 -0.561392 7 O 7 1.7500 1.100 2.556540 -0.754114 0.216469 8 O 8 1.7500 1.100 -1.775071 -0.351476 1.310957 9 O 9 1.7500 1.100 -2.729665 -0.159384 -0.708151 10 H 10 1.4430 1.100 0.561697 0.714760 1.345494 11 H 11 1.4430 1.100 2.412821 1.624468 0.264518 12 H 12 1.4430 1.100 -0.951086 1.963457 -0.242417 13 H 13 1.4430 1.100 -0.595063 0.771264 -1.482274 14 H 14 1.4430 1.100 2.881494 -1.639546 -0.008178 15 H 15 1.4430 1.100 -3.423810 -0.671553 -0.265289 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8786 LenP2D= 20008. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.17D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.003751 0.000180 0.002135 Ang= 0.50 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= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1319. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1290 1097. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1319. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1290 1097. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -532.454715621 A.U. after 16 cycles NFock= 16 Conv=0.64D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8786 LenP2D= 20008. 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 0.000242929 -0.000681068 0.001396321 2 6 -0.001295195 -0.001667476 -0.000771558 3 8 0.000203062 0.001300966 -0.000237217 4 6 0.000460962 0.000005764 0.000306918 5 6 0.000524316 -0.000325503 0.000142906 6 8 0.000799609 0.000662383 -0.000723249 7 8 -0.000906480 0.000457356 -0.000630385 8 8 -0.000140453 0.000325321 0.000103732 9 8 -0.000130410 -0.000414803 -0.000207340 10 1 0.000083054 0.000241945 0.000452895 11 1 0.000213685 -0.000319445 0.000438444 12 1 -0.000337093 0.000001151 -0.000155345 13 1 -0.000072796 0.000007157 -0.000233633 14 1 0.000420474 0.000042039 -0.000022580 15 1 -0.000065665 0.000364214 0.000140091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667476 RMS 0.000568929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241753 RMS 0.000306186 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 4 5 6 7 8 DE= -3.92D-05 DEPred=-3.28D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 1.2000D+00 2.7677D-01 Trust test= 1.20D+00 RLast= 9.23D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00129 0.00434 0.00650 0.01080 0.02291 Eigenvalues --- 0.02345 0.03969 0.04480 0.05095 0.05425 Eigenvalues --- 0.05587 0.05732 0.07974 0.09475 0.13314 Eigenvalues --- 0.15148 0.16013 0.16547 0.17672 0.20818 Eigenvalues --- 0.21726 0.24225 0.24963 0.25384 0.26001 Eigenvalues --- 0.29746 0.30511 0.32763 0.33953 0.34185 Eigenvalues --- 0.34231 0.41810 0.50846 0.51280 0.51722 Eigenvalues --- 0.52749 0.56029 0.95082 0.96542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.16996122D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22040 -0.14015 -0.16496 0.08470 Iteration 1 RMS(Cart)= 0.00447403 RMS(Int)= 0.00001361 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88982 -0.00058 -0.00075 -0.00152 -0.00227 2.88755 R2 2.27960 -0.00124 -0.00005 -0.00114 -0.00118 2.27842 R3 2.53134 0.00093 0.00102 0.00132 0.00234 2.53368 R4 2.67673 0.00107 0.00084 0.00279 0.00363 2.68036 R5 2.86665 0.00019 0.00006 0.00085 0.00091 2.86755 R6 2.07107 -0.00046 -0.00088 -0.00092 -0.00179 2.06927 R7 1.82067 -0.00058 -0.00050 -0.00058 -0.00108 1.81960 R8 2.84531 0.00001 -0.00058 0.00053 -0.00005 2.84526 R9 2.06479 -0.00033 -0.00036 -0.00070 -0.00106 2.06372 R10 2.05574 -0.00017 -0.00029 -0.00030 -0.00059 2.05515 R11 2.28244 -0.00024 0.00030 -0.00030 0.00000 2.28245 R12 2.53881 -0.00004 0.00022 -0.00022 0.00001 2.53881 R13 1.83221 -0.00042 -0.00014 -0.00057 -0.00071 1.83150 R14 1.83243 -0.00038 -0.00014 -0.00049 -0.00063 1.83180 A1 2.18390 -0.00034 -0.00049 -0.00068 -0.00117 2.18273 A2 1.93969 0.00033 0.00080 0.00083 0.00164 1.94133 A3 2.15946 0.00001 -0.00025 -0.00027 -0.00052 2.15894 A4 1.94744 -0.00004 -0.00108 -0.00004 -0.00112 1.94632 A5 1.93831 0.00020 -0.00015 0.00117 0.00101 1.93932 A6 1.85249 0.00010 0.00144 0.00172 0.00316 1.85564 A7 1.88248 -0.00020 -0.00099 -0.00095 -0.00195 1.88053 A8 1.93712 0.00002 -0.00019 -0.00113 -0.00131 1.93581 A9 1.90627 -0.00008 0.00105 -0.00075 0.00029 1.90656 A10 1.89917 -0.00004 -0.00152 0.00082 -0.00069 1.89847 A11 1.96925 0.00009 -0.00112 0.00058 -0.00054 1.96870 A12 1.88843 -0.00010 0.00065 -0.00153 -0.00088 1.88755 A13 1.94215 -0.00015 -0.00065 -0.00112 -0.00178 1.94037 A14 1.86567 0.00003 0.00010 0.00099 0.00109 1.86676 A15 1.92068 0.00004 0.00019 0.00034 0.00052 1.92120 A16 1.87323 0.00010 0.00099 0.00082 0.00180 1.87503 A17 2.18854 -0.00036 -0.00100 -0.00085 -0.00183 2.18671 A18 1.94934 0.00023 0.00077 0.00096 0.00175 1.95109 A19 2.14442 0.00014 0.00028 -0.00009 0.00020 2.14462 A20 1.90400 0.00001 -0.00159 0.00054 -0.00105 1.90295 A21 1.88801 0.00014 -0.00107 0.00138 0.00032 1.88832 D1 -2.37711 -0.00001 0.00478 -0.00370 0.00108 -2.37603 D2 -0.27618 -0.00015 0.00267 -0.00413 -0.00146 -0.27764 D3 1.79374 -0.00008 0.00470 -0.00338 0.00132 1.79507 D4 0.78166 0.00017 0.00042 0.00381 0.00423 0.78589 D5 2.88259 0.00003 -0.00169 0.00337 0.00169 2.88428 D6 -1.33067 0.00010 0.00035 0.00412 0.00447 -1.32620 D7 3.13320 -0.00010 0.00202 -0.00371 -0.00169 3.13150 D8 0.00850 0.00008 -0.00226 0.00367 0.00141 0.00991 D9 -1.02505 -0.00001 -0.00560 -0.00024 -0.00584 -1.03089 D10 3.12476 -0.00010 -0.00404 -0.00104 -0.00509 3.11967 D11 1.03721 0.00010 -0.00460 0.00114 -0.00346 1.03375 D12 1.21410 0.00010 0.00046 0.00295 0.00342 1.21751 D13 -3.00864 0.00011 0.00035 0.00352 0.00387 -3.00477 D14 -0.95479 0.00008 0.00158 0.00293 0.00451 -0.95028 D15 -2.93010 0.00004 -0.00164 0.00300 0.00137 -2.92873 D16 -0.86965 0.00006 -0.00175 0.00357 0.00182 -0.86783 D17 1.18420 0.00003 -0.00053 0.00299 0.00246 1.18667 D18 -0.82311 -0.00010 -0.00184 0.00063 -0.00121 -0.82432 D19 1.23733 -0.00008 -0.00195 0.00120 -0.00075 1.23658 D20 -2.99200 -0.00011 -0.00073 0.00062 -0.00011 -2.99211 D21 0.49130 -0.00008 0.00556 0.00106 0.00663 0.49793 D22 -2.69455 0.00014 0.00830 0.00159 0.00989 -2.68466 D23 -1.58244 -0.00002 0.00534 0.00197 0.00731 -1.57512 D24 1.51490 0.00020 0.00808 0.00250 0.01058 1.52547 D25 2.67192 -0.00018 0.00402 0.00028 0.00430 2.67622 D26 -0.51393 0.00005 0.00676 0.00081 0.00756 -0.50637 D27 -3.08318 -0.00017 -0.00297 -0.00221 -0.00519 -3.08837 D28 0.01546 0.00003 -0.00036 -0.00172 -0.00208 0.01338 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.020509 0.001800 NO RMS Displacement 0.004476 0.001200 NO Predicted change in Energy=-1.084259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007851 -0.035144 0.029813 2 6 0 1.516814 0.066065 0.027097 3 8 0 1.948949 1.412887 0.132680 4 6 0 2.117898 -0.704885 1.187688 5 6 0 1.978261 -2.195972 1.032326 6 8 0 -0.647198 -0.843693 0.655246 7 8 0 -0.556766 0.882285 -0.779301 8 8 0 1.921256 -2.785537 -0.020285 9 8 0 1.973171 -2.822865 2.220571 10 1 0 1.853109 -0.379638 -0.914871 11 1 0 1.591454 1.912104 -0.609031 12 1 0 3.187453 -0.487120 1.223168 13 1 0 1.688991 -0.386445 2.134987 14 1 0 -1.520765 0.783922 -0.760532 15 1 0 1.930324 -3.777663 2.058844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528023 0.000000 3 O 2.436482 1.418386 0.000000 4 C 2.511581 1.517444 2.372034 0.000000 5 C 3.101427 2.517982 3.719421 1.505649 0.000000 6 O 1.205688 2.430058 3.479255 2.819312 2.977227 7 O 1.340764 2.369857 2.718797 3.679943 4.379956 8 O 3.359855 2.880530 4.201301 2.413914 1.207819 9 O 4.061435 3.655887 4.722444 2.360855 1.343483 10 H 2.115248 1.095011 2.078388 2.143980 2.665766 11 H 2.599553 1.953993 0.962889 3.217759 4.440717 12 H 3.440690 2.127823 2.516562 1.092075 2.102080 13 H 2.726617 2.162778 2.704516 1.087538 2.138674 14 H 1.893257 3.219094 3.637629 4.387707 4.933284 15 H 4.677599 4.367291 5.536449 3.199385 1.886208 6 7 8 9 10 6 O 0.000000 7 O 2.246131 0.000000 8 O 3.289994 4.491059 0.000000 9 O 3.637815 5.397031 2.241768 0.000000 10 H 2.988670 2.723660 2.567737 3.976778 0.000000 11 H 3.768870 2.388382 4.745864 5.529221 2.326819 12 H 3.892843 4.461426 2.903817 2.815138 2.522545 13 H 2.802943 3.891808 3.233386 2.454430 3.054277 14 H 2.327376 0.969187 5.013633 5.839818 3.572215 15 H 4.149926 5.996315 2.303730 0.969345 4.516139 11 12 13 14 15 11 H 0.000000 12 H 3.414738 0.000000 13 H 3.580848 1.756968 0.000000 14 H 3.313859 5.264782 4.478428 0.000000 15 H 6.293317 3.620277 3.400647 6.377065 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 1.255314 -0.674217 -0.088968 2 6 0 0.689821 0.702907 0.255421 3 8 0 1.557264 1.742193 -0.167953 4 6 0 -0.655734 0.923449 -0.410522 5 6 0 -1.744875 0.065512 0.176584 6 8 0 0.620921 -1.585915 -0.558045 7 8 0 2.557130 -0.755933 0.221267 8 8 0 -1.778617 -0.337337 1.314741 9 8 0 -2.726589 -0.169992 -0.709825 10 1 0 0.561313 0.719649 1.342736 11 1 0 2.411136 1.627633 0.262087 12 1 0 -0.948207 1.963361 -0.250302 13 1 0 -0.593278 0.764361 -1.484548 14 1 0 2.879953 -1.642327 -0.001025 15 1 0 -3.418945 -0.682698 -0.265520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7757089 1.0929972 0.9262139 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 472.1841738611 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 = 472.1626056092 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 1.255314 -0.674217 -0.088968 2 C 2 1.9255 1.100 0.689821 0.702907 0.255421 3 O 3 1.7500 1.100 1.557264 1.742193 -0.167953 4 C 4 1.9255 1.100 -0.655734 0.923449 -0.410522 5 C 5 1.9255 1.100 -1.744875 0.065512 0.176584 6 O 6 1.7500 1.100 0.620921 -1.585915 -0.558045 7 O 7 1.7500 1.100 2.557130 -0.755933 0.221267 8 O 8 1.7500 1.100 -1.778617 -0.337337 1.314741 9 O 9 1.7500 1.100 -2.726589 -0.169992 -0.709825 10 H 10 1.4430 1.100 0.561313 0.719649 1.342736 11 H 11 1.4430 1.100 2.411136 1.627633 0.262087 12 H 12 1.4430 1.100 -0.948207 1.963361 -0.250302 13 H 13 1.4430 1.100 -0.593278 0.764361 -1.484548 14 H 14 1.4430 1.100 2.879953 -1.642327 -0.001025 15 H 15 1.4430 1.100 -3.418945 -0.682698 -0.265520 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8785 LenP2D= 19999. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.17D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002359 0.000253 0.000010 Ang= 0.27 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= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 582 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 1305 396. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -532.454728114 A.U. after 16 cycles NFock= 16 Conv=0.48D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8785 LenP2D= 19999. 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 0.000007484 -0.000237893 0.000216579 2 6 -0.000429730 -0.000244823 -0.000100601 3 8 0.000141730 0.000235981 0.000053052 4 6 0.000003820 -0.000005345 0.000137667 5 6 0.000141385 -0.000303641 0.000043344 6 8 0.000246420 0.000166342 -0.000164996 7 8 -0.000064124 0.000048341 -0.000050643 8 8 -0.000070348 0.000146198 0.000094528 9 8 -0.000064186 0.000071759 -0.000214012 10 1 0.000038993 -0.000002543 0.000011087 11 1 -0.000012083 -0.000014669 0.000014366 12 1 -0.000039300 0.000048763 -0.000078843 13 1 0.000008499 0.000005629 0.000003383 14 1 0.000090595 0.000029609 -0.000020084 15 1 0.000000845 0.000056292 0.000055174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429730 RMS 0.000134418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326155 RMS 0.000083096 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 4 5 6 7 8 9 DE= -1.25D-05 DEPred=-1.08D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.2000D+00 7.7597D-02 Trust test= 1.15D+00 RLast= 2.59D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00117 0.00430 0.00706 0.01077 0.02292 Eigenvalues --- 0.02359 0.03969 0.04491 0.05107 0.05222 Eigenvalues --- 0.05583 0.05777 0.07850 0.09341 0.13472 Eigenvalues --- 0.15145 0.15931 0.16575 0.17629 0.20538 Eigenvalues --- 0.21624 0.24725 0.25107 0.25201 0.26065 Eigenvalues --- 0.28680 0.30531 0.32752 0.34027 0.34158 Eigenvalues --- 0.34334 0.41214 0.50741 0.51297 0.51700 Eigenvalues --- 0.53141 0.56810 0.93104 0.95329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.98132400D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96232 0.20165 -0.20455 0.02311 0.01747 Iteration 1 RMS(Cart)= 0.00120482 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88755 -0.00027 -0.00052 -0.00048 -0.00100 2.88655 R2 2.27842 -0.00033 -0.00006 -0.00036 -0.00042 2.27800 R3 2.53368 0.00008 0.00054 -0.00020 0.00034 2.53402 R4 2.68036 0.00025 0.00066 0.00017 0.00083 2.68119 R5 2.86755 0.00001 0.00012 -0.00001 0.00011 2.86766 R6 2.06927 0.00000 -0.00042 0.00029 -0.00013 2.06914 R7 1.81960 -0.00001 -0.00021 0.00009 -0.00012 1.81948 R8 2.84526 0.00003 -0.00019 0.00026 0.00007 2.84534 R9 2.06372 -0.00003 -0.00019 0.00003 -0.00016 2.06357 R10 2.05515 0.00000 -0.00016 0.00011 -0.00004 2.05511 R11 2.28245 -0.00015 0.00011 -0.00026 -0.00015 2.28229 R12 2.53881 -0.00020 0.00015 -0.00049 -0.00034 2.53847 R13 1.83150 -0.00009 -0.00008 -0.00014 -0.00022 1.83127 R14 1.83180 -0.00007 -0.00006 -0.00012 -0.00018 1.83162 A1 2.18273 -0.00006 -0.00028 -0.00002 -0.00030 2.18243 A2 1.94133 -0.00007 0.00029 -0.00039 -0.00009 1.94123 A3 2.15894 0.00013 -0.00002 0.00040 0.00038 2.15932 A4 1.94632 0.00005 -0.00046 0.00069 0.00023 1.94655 A5 1.93932 0.00004 -0.00020 0.00058 0.00038 1.93970 A6 1.85564 -0.00001 0.00045 -0.00005 0.00040 1.85605 A7 1.88053 -0.00008 -0.00013 -0.00059 -0.00071 1.87982 A8 1.93581 0.00001 -0.00011 -0.00005 -0.00016 1.93565 A9 1.90656 -0.00000 0.00046 -0.00059 -0.00013 1.90643 A10 1.89847 -0.00003 -0.00036 0.00005 -0.00031 1.89816 A11 1.96870 -0.00002 -0.00037 0.00023 -0.00014 1.96856 A12 1.88755 -0.00009 0.00015 -0.00103 -0.00088 1.88667 A13 1.94037 0.00003 -0.00022 0.00025 0.00003 1.94040 A14 1.86676 0.00007 0.00038 0.00017 0.00055 1.86731 A15 1.92120 -0.00001 -0.00029 0.00045 0.00015 1.92136 A16 1.87503 0.00002 0.00043 -0.00013 0.00030 1.87534 A17 2.18671 -0.00005 -0.00047 0.00018 -0.00029 2.18642 A18 1.95109 -0.00006 0.00046 -0.00062 -0.00015 1.95094 A19 2.14462 0.00012 -0.00002 0.00050 0.00049 2.14511 A20 1.90295 0.00004 -0.00065 0.00084 0.00018 1.90314 A21 1.88832 0.00009 -0.00025 0.00072 0.00048 1.88880 D1 -2.37603 0.00001 -0.00106 -0.00040 -0.00146 -2.37749 D2 -0.27764 -0.00003 -0.00167 -0.00028 -0.00195 -0.27959 D3 1.79507 -0.00002 -0.00095 -0.00071 -0.00166 1.79341 D4 0.78589 0.00003 -0.00090 -0.00001 -0.00092 0.78497 D5 2.88428 -0.00002 -0.00151 0.00011 -0.00141 2.88287 D6 -1.32620 -0.00001 -0.00079 -0.00032 -0.00111 -1.32731 D7 3.13150 -0.00001 -0.00003 -0.00030 -0.00033 3.13117 D8 0.00991 0.00001 0.00013 0.00009 0.00021 0.01012 D9 -1.03089 0.00001 -0.00064 0.00104 0.00039 -1.03050 D10 3.11967 -0.00001 -0.00002 0.00027 0.00025 3.11992 D11 1.03375 0.00003 -0.00045 0.00139 0.00095 1.03469 D12 1.21751 -0.00003 -0.00064 -0.00028 -0.00091 1.21660 D13 -3.00477 -0.00001 -0.00029 -0.00060 -0.00088 -3.00565 D14 -0.95028 -0.00003 0.00020 -0.00124 -0.00103 -0.95131 D15 -2.92873 0.00000 -0.00142 0.00056 -0.00086 -2.92959 D16 -0.86783 0.00002 -0.00107 0.00024 -0.00083 -0.86866 D17 1.18667 0.00000 -0.00058 -0.00040 -0.00098 1.18568 D18 -0.82432 -0.00003 -0.00135 -0.00020 -0.00155 -0.82587 D19 1.23658 -0.00001 -0.00101 -0.00052 -0.00152 1.23506 D20 -2.99211 -0.00003 -0.00052 -0.00116 -0.00167 -2.99378 D21 0.49793 -0.00007 0.00072 -0.00117 -0.00045 0.49748 D22 -2.68466 0.00001 0.00035 0.00061 0.00096 -2.68370 D23 -1.57512 0.00000 0.00050 -0.00015 0.00035 -1.57477 D24 1.52547 0.00008 0.00014 0.00162 0.00176 1.52724 D25 2.67622 -0.00005 -0.00007 -0.00033 -0.00040 2.67582 D26 -0.50637 0.00003 -0.00043 0.00144 0.00101 -0.50536 D27 -3.08837 -0.00003 -0.00065 -0.00028 -0.00093 -3.08930 D28 0.01338 0.00004 -0.00101 0.00143 0.00042 0.01380 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.004241 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-9.602350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007509 -0.035911 0.029482 2 6 0 1.516595 0.065806 0.026968 3 8 0 1.948687 1.413040 0.133375 4 6 0 2.118360 -0.704893 1.187445 5 6 0 1.978336 -2.196021 1.032445 6 8 0 -0.646146 -0.845937 0.653294 7 8 0 -0.556679 0.882687 -0.778428 8 8 0 1.920127 -2.785386 -0.020119 9 8 0 1.972724 -2.822327 2.220792 10 1 0 1.853548 -0.379317 -0.914961 11 1 0 1.590782 1.912428 -0.607940 12 1 0 3.187785 -0.486668 1.221416 13 1 0 1.690222 -0.386052 2.134931 14 1 0 -1.520536 0.783979 -0.760244 15 1 0 1.928806 -3.777127 2.059942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527496 0.000000 3 O 2.436586 1.418825 0.000000 4 C 2.511520 1.517500 2.371812 0.000000 5 C 3.100901 2.517946 3.719479 1.505687 0.000000 6 O 1.205463 2.429199 3.479432 2.819167 2.975631 7 O 1.340943 2.369477 2.718366 3.679796 4.379955 8 O 3.358252 2.879992 4.201328 2.413703 1.207738 9 O 4.060453 3.655439 4.721887 2.360623 1.343302 10 H 2.115049 1.094943 2.078606 2.143883 2.666153 11 H 2.599397 1.954130 0.962826 3.217471 4.440768 12 H 3.440028 2.127160 2.515569 1.091992 2.102466 13 H 2.727234 2.162830 2.703657 1.087516 2.138801 14 H 1.893445 3.218639 3.637276 4.387686 4.933177 15 H 4.676407 4.367040 5.536234 3.199344 1.886293 6 7 8 9 10 6 O 0.000000 7 O 2.246325 0.000000 8 O 3.286442 4.490475 0.000000 9 O 3.636158 5.396326 2.241833 0.000000 10 H 2.987578 2.724058 2.567945 3.976864 0.000000 11 H 3.768705 2.387681 4.745889 5.528609 2.327102 12 H 3.892410 4.460439 2.903872 2.816101 2.521075 13 H 2.804525 3.891777 3.233249 2.454102 3.054269 14 H 2.327934 0.969068 5.012615 5.839082 3.572343 15 H 4.147398 5.995653 2.304405 0.969250 4.516727 11 12 13 14 15 11 H 0.000000 12 H 3.413595 0.000000 13 H 3.579978 1.757079 0.000000 14 H 3.313139 5.264010 4.478837 0.000000 15 H 6.293083 3.621501 3.400284 6.376135 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 1.254618 -0.674431 -0.089210 2 6 0 0.690073 0.702262 0.256116 3 8 0 1.557762 1.741966 -0.167199 4 6 0 -0.655528 0.924513 -0.409293 5 6 0 -1.744843 0.065933 0.176646 6 8 0 0.619099 -1.585707 -0.557005 7 8 0 2.557019 -0.756360 0.219284 8 8 0 -1.777927 -0.338990 1.314000 9 8 0 -2.726040 -0.168603 -0.710319 10 1 0 0.561844 0.718813 1.343399 11 1 0 2.411801 1.626516 0.262130 12 1 0 -0.946692 1.964354 -0.246810 13 1 0 -0.593286 0.767358 -1.483592 14 1 0 2.879491 -1.642695 -0.003239 15 1 0 -3.418381 -0.682455 -0.267526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7764159 1.0934696 0.9264103 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 472.2304717028 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 = 472.2089000356 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 1.254618 -0.674431 -0.089210 2 C 2 1.9255 1.100 0.690073 0.702262 0.256116 3 O 3 1.7500 1.100 1.557762 1.741966 -0.167199 4 C 4 1.9255 1.100 -0.655528 0.924513 -0.409293 5 C 5 1.9255 1.100 -1.744843 0.065933 0.176646 6 O 6 1.7500 1.100 0.619099 -1.585707 -0.557005 7 O 7 1.7500 1.100 2.557019 -0.756360 0.219284 8 O 8 1.7500 1.100 -1.777927 -0.338990 1.314000 9 O 9 1.7500 1.100 -2.726040 -0.168603 -0.710319 10 H 10 1.4430 1.100 0.561844 0.718813 1.343399 11 H 11 1.4430 1.100 2.411801 1.626516 0.262130 12 H 12 1.4430 1.100 -0.946692 1.964354 -0.246810 13 H 13 1.4430 1.100 -0.593286 0.767358 -1.483592 14 H 14 1.4430 1.100 2.879491 -1.642695 -0.003239 15 H 15 1.4430 1.100 -3.418381 -0.682455 -0.267526 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8786 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.17D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000364 -0.000049 0.000130 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= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1290 1098. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1290 1098. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -532.454729013 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= 8786 LenP2D= 20005. 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 0.000036654 -0.000025779 -0.000026993 2 6 -0.000110889 0.000004335 0.000039833 3 8 0.000065847 0.000014577 0.000027756 4 6 -0.000005616 -0.000007025 0.000040097 5 6 -0.000002695 -0.000087863 0.000048794 6 8 0.000001314 0.000015287 -0.000008849 7 8 0.000026354 -0.000006303 0.000018206 8 8 0.000005447 0.000010935 0.000022165 9 8 -0.000016481 0.000057745 -0.000099679 10 1 0.000021586 -0.000010055 -0.000028605 11 1 -0.000033160 0.000034842 -0.000031766 12 1 0.000013354 0.000013625 -0.000017612 13 1 0.000009399 0.000006414 0.000011753 14 1 -0.000013062 0.000008240 -0.000011164 15 1 0.000001947 -0.000028975 0.000016064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110889 RMS 0.000035412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086361 RMS 0.000021827 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 4 5 6 7 8 9 10 DE= -8.99D-07 DEPred=-9.60D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 6.21D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 -1 0 1 0 Eigenvalues --- 0.00122 0.00431 0.00707 0.01038 0.02291 Eigenvalues --- 0.02365 0.04032 0.04515 0.04987 0.05178 Eigenvalues --- 0.05580 0.05911 0.07867 0.09241 0.13498 Eigenvalues --- 0.15010 0.15722 0.16550 0.17825 0.20009 Eigenvalues --- 0.21740 0.24586 0.25160 0.25850 0.26386 Eigenvalues --- 0.28425 0.30820 0.33354 0.34040 0.34171 Eigenvalues --- 0.34496 0.39275 0.50991 0.51340 0.51625 Eigenvalues --- 0.53947 0.56537 0.93013 0.95479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.86917286D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40045 -0.37660 -0.04002 0.02349 -0.00363 RFO-DIIS coefs: -0.00369 Iteration 1 RMS(Cart)= 0.00052890 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88655 -0.00005 -0.00037 0.00012 -0.00025 2.88630 R2 2.27800 -0.00001 -0.00018 0.00012 -0.00006 2.27794 R3 2.53402 -0.00001 0.00011 -0.00009 0.00002 2.53404 R4 2.68119 0.00005 0.00032 -0.00012 0.00020 2.68139 R5 2.86766 0.00004 0.00004 0.00009 0.00014 2.86780 R6 2.06914 0.00004 -0.00004 0.00012 0.00008 2.06922 R7 1.81948 0.00006 -0.00004 0.00012 0.00008 1.81956 R8 2.84534 0.00005 0.00005 0.00009 0.00014 2.84547 R9 2.06357 0.00002 -0.00006 0.00009 0.00003 2.06359 R10 2.05511 0.00001 -0.00001 0.00001 0.00000 2.05511 R11 2.28229 -0.00003 -0.00007 0.00003 -0.00004 2.28226 R12 2.53847 -0.00009 -0.00015 -0.00004 -0.00019 2.53828 R13 1.83127 0.00001 -0.00009 0.00009 -0.00000 1.83127 R14 1.83162 0.00002 -0.00008 0.00010 0.00002 1.83164 A1 2.18243 0.00002 -0.00011 0.00014 0.00003 2.18246 A2 1.94123 -0.00003 -0.00003 -0.00006 -0.00009 1.94114 A3 2.15932 0.00001 0.00014 -0.00008 0.00006 2.15938 A4 1.94655 0.00000 0.00010 -0.00003 0.00007 1.94662 A5 1.93970 0.00003 0.00018 0.00010 0.00028 1.93998 A6 1.85605 -0.00001 0.00019 -0.00022 -0.00003 1.85602 A7 1.87982 -0.00001 -0.00031 0.00024 -0.00008 1.87974 A8 1.93565 -0.00000 -0.00007 -0.00009 -0.00016 1.93549 A9 1.90643 -0.00001 -0.00009 -0.00000 -0.00009 1.90633 A10 1.89816 0.00000 -0.00010 0.00003 -0.00007 1.89809 A11 1.96856 0.00002 -0.00005 0.00011 0.00006 1.96862 A12 1.88667 -0.00002 -0.00038 0.00007 -0.00031 1.88636 A13 1.94040 0.00000 -0.00000 0.00006 0.00005 1.94045 A14 1.86731 0.00001 0.00019 -0.00014 0.00004 1.86735 A15 1.92136 -0.00000 0.00013 -0.00001 0.00012 1.92148 A16 1.87534 0.00000 0.00012 -0.00010 0.00003 1.87536 A17 2.18642 0.00001 -0.00011 0.00008 -0.00004 2.18639 A18 1.95094 -0.00001 -0.00006 0.00002 -0.00004 1.95090 A19 2.14511 0.00000 0.00020 -0.00012 0.00008 2.14519 A20 1.90314 0.00002 0.00011 0.00002 0.00013 1.90327 A21 1.88880 0.00004 0.00021 0.00008 0.00029 1.88910 D1 -2.37749 -0.00000 -0.00030 -0.00009 -0.00039 -2.37788 D2 -0.27959 0.00000 -0.00051 0.00026 -0.00024 -0.27983 D3 1.79341 0.00000 -0.00040 0.00018 -0.00022 1.79320 D4 0.78497 -0.00001 -0.00002 -0.00033 -0.00035 0.78462 D5 2.88287 -0.00000 -0.00022 0.00002 -0.00020 2.88267 D6 -1.32731 -0.00000 -0.00011 -0.00006 -0.00018 -1.32749 D7 3.13117 0.00000 -0.00017 0.00005 -0.00012 3.13106 D8 0.01012 -0.00000 0.00011 -0.00019 -0.00008 0.01004 D9 -1.03050 0.00003 -0.00023 0.00109 0.00086 -1.02964 D10 3.11992 -0.00001 -0.00031 0.00083 0.00052 3.12044 D11 1.03469 0.00001 0.00003 0.00074 0.00077 1.03546 D12 1.21660 -0.00000 -0.00037 -0.00012 -0.00049 1.21611 D13 -3.00565 -0.00000 -0.00042 -0.00019 -0.00060 -3.00626 D14 -0.95131 -0.00001 -0.00050 -0.00023 -0.00073 -0.95205 D15 -2.92959 0.00001 -0.00033 0.00006 -0.00027 -2.92986 D16 -0.86866 0.00001 -0.00038 -0.00001 -0.00039 -0.86904 D17 1.18568 -0.00000 -0.00046 -0.00005 -0.00052 1.18517 D18 -0.82587 -0.00000 -0.00066 0.00009 -0.00056 -0.82644 D19 1.23506 -0.00000 -0.00070 0.00002 -0.00068 1.23438 D20 -2.99378 -0.00001 -0.00079 -0.00002 -0.00081 -2.99459 D21 0.49748 -0.00000 0.00025 0.00060 0.00085 0.49833 D22 -2.68370 -0.00000 0.00086 0.00009 0.00095 -2.68275 D23 -1.57477 0.00001 0.00063 0.00055 0.00117 -1.57360 D24 1.52724 0.00001 0.00123 0.00004 0.00127 1.52851 D25 2.67582 0.00001 0.00031 0.00075 0.00106 2.67687 D26 -0.50536 0.00001 0.00092 0.00024 0.00115 -0.50420 D27 -3.08930 0.00000 -0.00036 0.00049 0.00013 -3.08917 D28 0.01380 0.00001 0.00023 0.00000 0.00023 0.01403 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-9.322439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2055 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3409 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4188 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.5175 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R7 R(3,11) 0.9628 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.5057 -DE/DX = 0.0 ! ! R9 R(4,12) 1.092 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2077 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3433 -DE/DX = -0.0001 ! ! R13 R(7,14) 0.9691 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9692 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.0441 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2244 -DE/DX = 0.0 ! ! A3 A(6,1,7) 123.72 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.5291 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.1365 -DE/DX = 0.0 ! ! A6 A(1,2,10) 106.3436 -DE/DX = 0.0 ! ! A7 A(3,2,4) 107.7058 -DE/DX = 0.0 ! ! A8 A(3,2,10) 110.9045 -DE/DX = 0.0 ! ! A9 A(4,2,10) 109.2302 -DE/DX = 0.0 ! ! A10 A(2,3,11) 108.7567 -DE/DX = 0.0 ! ! A11 A(2,4,5) 112.7904 -DE/DX = 0.0 ! ! A12 A(2,4,12) 108.0985 -DE/DX = 0.0 ! ! A13 A(2,4,13) 111.1768 -DE/DX = 0.0 ! ! A14 A(5,4,12) 106.9889 -DE/DX = 0.0 ! ! A15 A(5,4,13) 110.0857 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.4489 -DE/DX = 0.0 ! ! A17 A(4,5,8) 125.2729 -DE/DX = 0.0 ! ! A18 A(4,5,9) 111.7807 -DE/DX = 0.0 ! ! A19 A(8,5,9) 122.9059 -DE/DX = 0.0 ! ! A20 A(1,7,14) 109.0416 -DE/DX = 0.0 ! ! A21 A(5,9,15) 108.2203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -136.2201 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -16.0192 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 102.755 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 44.9755 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 165.1764 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -76.0493 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 179.403 -DE/DX = 0.0 ! ! D8 D(6,1,7,14) 0.5799 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) -59.0431 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) 178.7583 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 59.2834 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) 69.706 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -172.2113 -DE/DX = 0.0 ! ! D14 D(1,2,4,13) -54.5062 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) -167.8531 -DE/DX = 0.0 ! ! D16 D(3,2,4,12) -49.7705 -DE/DX = 0.0 ! ! D17 D(3,2,4,13) 67.9347 -DE/DX = 0.0 ! ! D18 D(10,2,4,5) -47.319 -DE/DX = 0.0 ! ! D19 D(10,2,4,12) 70.7637 -DE/DX = 0.0 ! ! D20 D(10,2,4,13) -171.5312 -DE/DX = 0.0 ! ! D21 D(2,4,5,8) 28.5034 -DE/DX = 0.0 ! ! D22 D(2,4,5,9) -153.7645 -DE/DX = 0.0 ! ! D23 D(12,4,5,8) -90.2278 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) 87.5043 -DE/DX = 0.0 ! ! D25 D(13,4,5,8) 153.3131 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) -28.9548 -DE/DX = 0.0 ! ! D27 D(4,5,9,15) -177.0038 -DE/DX = 0.0 ! ! D28 D(8,5,9,15) 0.7908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007509 -0.035911 0.029482 2 6 0 1.516595 0.065806 0.026968 3 8 0 1.948687 1.413040 0.133375 4 6 0 2.118360 -0.704893 1.187445 5 6 0 1.978336 -2.196021 1.032445 6 8 0 -0.646146 -0.845937 0.653294 7 8 0 -0.556679 0.882687 -0.778428 8 8 0 1.920127 -2.785386 -0.020119 9 8 0 1.972724 -2.822327 2.220792 10 1 0 1.853548 -0.379317 -0.914961 11 1 0 1.590782 1.912428 -0.607940 12 1 0 3.187785 -0.486668 1.221416 13 1 0 1.690222 -0.386052 2.134931 14 1 0 -1.520536 0.783979 -0.760244 15 1 0 1.928806 -3.777127 2.059942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527496 0.000000 3 O 2.436586 1.418825 0.000000 4 C 2.511520 1.517500 2.371812 0.000000 5 C 3.100901 2.517946 3.719479 1.505687 0.000000 6 O 1.205463 2.429199 3.479432 2.819167 2.975631 7 O 1.340943 2.369477 2.718366 3.679796 4.379955 8 O 3.358252 2.879992 4.201328 2.413703 1.207738 9 O 4.060453 3.655439 4.721887 2.360623 1.343302 10 H 2.115049 1.094943 2.078606 2.143883 2.666153 11 H 2.599397 1.954130 0.962826 3.217471 4.440768 12 H 3.440028 2.127160 2.515569 1.091992 2.102466 13 H 2.727234 2.162830 2.703657 1.087516 2.138801 14 H 1.893445 3.218639 3.637276 4.387686 4.933177 15 H 4.676407 4.367040 5.536234 3.199344 1.886293 6 7 8 9 10 6 O 0.000000 7 O 2.246325 0.000000 8 O 3.286442 4.490475 0.000000 9 O 3.636158 5.396326 2.241833 0.000000 10 H 2.987578 2.724058 2.567945 3.976864 0.000000 11 H 3.768705 2.387681 4.745889 5.528609 2.327102 12 H 3.892410 4.460439 2.903872 2.816101 2.521075 13 H 2.804525 3.891777 3.233249 2.454102 3.054269 14 H 2.327934 0.969068 5.012615 5.839082 3.572343 15 H 4.147398 5.995653 2.304405 0.969250 4.516727 11 12 13 14 15 11 H 0.000000 12 H 3.413595 0.000000 13 H 3.579978 1.757079 0.000000 14 H 3.313139 5.264010 4.478837 0.000000 15 H 6.293083 3.621501 3.400284 6.376135 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 1.254618 -0.674431 -0.089210 2 6 0 0.690073 0.702262 0.256116 3 8 0 1.557762 1.741966 -0.167199 4 6 0 -0.655528 0.924513 -0.409293 5 6 0 -1.744843 0.065933 0.176646 6 8 0 0.619099 -1.585707 -0.557005 7 8 0 2.557019 -0.756360 0.219284 8 8 0 -1.777927 -0.338990 1.314000 9 8 0 -2.726040 -0.168603 -0.710319 10 1 0 0.561844 0.718813 1.343399 11 1 0 2.411801 1.626516 0.262130 12 1 0 -0.946692 1.964354 -0.246810 13 1 0 -0.593286 0.767358 -1.483592 14 1 0 2.879491 -1.642695 -0.003239 15 1 0 -3.418381 -0.682455 -0.267526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7764159 1.0934696 0.9264103 ********************************************************************** 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 -- -19.19293 -19.18534 -19.14888 -19.13887 -19.12986 Alpha occ. eigenvalues -- -10.32344 -10.32195 -10.25667 -10.19927 -1.13242 Alpha occ. eigenvalues -- -1.12373 -1.04933 -1.04296 -1.03425 -0.81063 Alpha occ. eigenvalues -- -0.72125 -0.65246 -0.59611 -0.56177 -0.53560 Alpha occ. eigenvalues -- -0.51180 -0.50549 -0.48465 -0.47679 -0.45769 Alpha occ. eigenvalues -- -0.43311 -0.42778 -0.40920 -0.39333 -0.37266 Alpha occ. eigenvalues -- -0.35100 -0.34113 -0.33276 -0.30046 -0.28599 Alpha virt. eigenvalues -- -0.02349 -0.00853 0.02664 0.03897 0.06137 Alpha virt. eigenvalues -- 0.06753 0.08613 0.10567 0.14276 0.15937 Alpha virt. eigenvalues -- 0.17226 0.17417 0.18276 0.19832 0.20869 Alpha virt. eigenvalues -- 0.22102 0.24055 0.25899 0.27543 0.29132 Alpha virt. eigenvalues -- 0.30307 0.30823 0.32325 0.33221 0.35084 Alpha virt. eigenvalues -- 0.36314 0.36969 0.37473 0.38511 0.39438 Alpha virt. eigenvalues -- 0.40362 0.40412 0.42618 0.42942 0.44397 Alpha virt. eigenvalues -- 0.45213 0.46250 0.47412 0.47741 0.49281 Alpha virt. eigenvalues -- 0.50908 0.52297 0.54030 0.54109 0.55795 Alpha virt. eigenvalues -- 0.56262 0.59474 0.60549 0.62072 0.64667 Alpha virt. eigenvalues -- 0.65563 0.67577 0.69044 0.70652 0.72221 Alpha virt. eigenvalues -- 0.74432 0.75975 0.77826 0.80049 0.81882 Alpha virt. eigenvalues -- 0.83344 0.84637 0.85157 0.86831 0.89263 Alpha virt. eigenvalues -- 0.91044 0.94213 0.97314 0.97520 0.99496 Alpha virt. eigenvalues -- 1.00218 1.00996 1.02947 1.03813 1.07772 Alpha virt. eigenvalues -- 1.08722 1.10161 1.13505 1.14509 1.17520 Alpha virt. eigenvalues -- 1.18429 1.19907 1.21918 1.25490 1.27220 Alpha virt. eigenvalues -- 1.29203 1.31050 1.33717 1.35895 1.36177 Alpha virt. eigenvalues -- 1.38317 1.40741 1.44233 1.45139 1.46923 Alpha virt. eigenvalues -- 1.48555 1.49374 1.51355 1.54435 1.56637 Alpha virt. eigenvalues -- 1.58185 1.58651 1.64259 1.66235 1.68538 Alpha virt. eigenvalues -- 1.71666 1.75876 1.76697 1.79233 1.83208 Alpha virt. eigenvalues -- 1.85106 1.87536 1.88697 1.91745 1.92935 Alpha virt. eigenvalues -- 1.95546 1.96648 1.97433 1.98931 2.00617 Alpha virt. eigenvalues -- 2.01617 2.03869 2.04512 2.05365 2.09924 Alpha virt. eigenvalues -- 2.12223 2.16298 2.18269 2.20271 2.22974 Alpha virt. eigenvalues -- 2.26689 2.28138 2.30983 2.33150 2.38067 Alpha virt. eigenvalues -- 2.43517 2.48892 2.51523 2.55723 2.57270 Alpha virt. eigenvalues -- 2.58533 2.61773 2.62938 2.65805 2.67321 Alpha virt. eigenvalues -- 2.70185 2.70224 2.73632 2.74612 2.75859 Alpha virt. eigenvalues -- 2.81073 2.83015 2.84266 2.86733 2.88381 Alpha virt. eigenvalues -- 2.89092 2.91469 2.93042 2.94887 2.98633 Alpha virt. eigenvalues -- 2.99345 2.99479 3.02557 3.03535 3.04944 Alpha virt. eigenvalues -- 3.08037 3.09778 3.11350 3.13517 3.14245 Alpha virt. eigenvalues -- 3.14901 3.18567 3.19179 3.20417 3.21817 Alpha virt. eigenvalues -- 3.24266 3.26058 3.28628 3.31227 3.31816 Alpha virt. eigenvalues -- 3.32441 3.33990 3.36175 3.37641 3.40265 Alpha virt. eigenvalues -- 3.41291 3.42557 3.43333 3.45228 3.47558 Alpha virt. eigenvalues -- 3.49497 3.50979 3.52743 3.54094 3.55700 Alpha virt. eigenvalues -- 3.58279 3.59578 3.62671 3.63569 3.67308 Alpha virt. eigenvalues -- 3.68000 3.71260 3.72681 3.74899 3.76118 Alpha virt. eigenvalues -- 3.79252 3.81846 3.85671 3.86956 3.88524 Alpha virt. eigenvalues -- 3.89337 3.92690 3.95069 3.97271 4.00734 Alpha virt. eigenvalues -- 4.02422 4.04297 4.06481 4.08620 4.10692 Alpha virt. eigenvalues -- 4.11513 4.12385 4.16432 4.19611 4.23159 Alpha virt. eigenvalues -- 4.25328 4.26854 4.27929 4.31749 4.33769 Alpha virt. eigenvalues -- 4.38651 4.39601 4.45703 4.48902 4.51292 Alpha virt. eigenvalues -- 4.51907 4.57479 4.63116 4.64193 4.69079 Alpha virt. eigenvalues -- 4.71019 4.74727 4.76772 4.82048 4.84277 Alpha virt. eigenvalues -- 4.86115 4.88560 4.92153 4.93902 4.97921 Alpha virt. eigenvalues -- 5.01833 5.06701 5.09908 5.13590 5.14744 Alpha virt. eigenvalues -- 5.16885 5.19011 5.24138 5.33011 5.36507 Alpha virt. eigenvalues -- 5.39002 5.42162 5.47209 5.48328 5.49882 Alpha virt. eigenvalues -- 5.52030 5.53593 5.59661 5.60407 5.62731 Alpha virt. eigenvalues -- 5.64563 5.66167 5.70192 5.88432 5.92832 Alpha virt. eigenvalues -- 5.96623 5.97428 5.99738 6.04509 6.15514 Alpha virt. eigenvalues -- 6.16995 6.31703 6.32370 6.33526 6.34418 Alpha virt. eigenvalues -- 6.41982 6.43405 6.44935 6.45682 6.47248 Alpha virt. eigenvalues -- 6.49389 6.52437 6.56570 6.57166 6.64071 Alpha virt. eigenvalues -- 6.66272 6.66703 6.69367 6.69494 6.71269 Alpha virt. eigenvalues -- 6.74168 6.82136 6.83839 6.84109 6.84983 Alpha virt. eigenvalues -- 6.90427 6.93920 6.95519 7.02963 7.07559 Alpha virt. eigenvalues -- 7.09237 7.25208 7.27135 7.34641 7.38342 Alpha virt. eigenvalues -- 7.40639 7.43364 7.49033 7.52128 22.98304 Alpha virt. eigenvalues -- 23.21684 23.31281 23.38485 43.83059 43.86912 Alpha virt. eigenvalues -- 43.90205 43.92108 44.08033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.455176 0.315967 -0.027044 -0.068159 0.006605 0.655454 2 C 0.315967 4.967330 0.295099 0.188044 0.006623 -0.116946 3 O -0.027044 0.295099 7.864598 -0.060859 0.006347 0.004622 4 C -0.068159 0.188044 -0.060859 5.305251 0.189919 0.011925 5 C 0.006605 0.006623 0.006347 0.189919 4.448134 0.012510 6 O 0.655454 -0.116946 0.004622 0.011925 0.012510 7.858418 7 O 0.403041 -0.109428 -0.006924 0.008832 -0.000526 -0.092220 8 O 0.010696 -0.015198 0.000182 -0.106115 0.671107 -0.003759 9 O 0.000936 0.004171 -0.000041 -0.108961 0.403398 -0.001288 10 H -0.018298 0.397208 -0.039793 -0.050069 0.004943 0.004051 11 H -0.007370 -0.040617 0.330092 0.013062 -0.001796 0.000216 12 H 0.009653 -0.026487 0.005102 0.389954 -0.010430 -0.000250 13 H -0.007094 -0.031551 0.004891 0.384696 -0.008413 0.007294 14 H -0.025195 0.018251 -0.001207 -0.001338 -0.000007 0.005338 15 H -0.000212 -0.000667 0.000008 0.016595 -0.026779 -0.000173 7 8 9 10 11 12 1 C 0.403041 0.010696 0.000936 -0.018298 -0.007370 0.009653 2 C -0.109428 -0.015198 0.004171 0.397208 -0.040617 -0.026487 3 O -0.006924 0.000182 -0.000041 -0.039793 0.330092 0.005102 4 C 0.008832 -0.106115 -0.108961 -0.050069 0.013062 0.389954 5 C -0.000526 0.671107 0.403398 0.004943 -0.001796 -0.010430 6 O -0.092220 -0.003759 -0.001288 0.004051 0.000216 -0.000250 7 O 7.753825 -0.000015 -0.000004 0.001199 0.012147 -0.000121 8 O -0.000015 7.878495 -0.100568 0.019241 0.000108 0.001386 9 O -0.000004 -0.100568 7.762108 0.001114 0.000013 0.001521 10 H 0.001199 0.019241 0.001114 0.576209 -0.003823 -0.003381 11 H 0.012147 0.000108 0.000013 -0.003823 0.482862 -0.000110 12 H -0.000121 0.001386 0.001521 -0.003381 -0.000110 0.523936 13 H 0.000122 0.004328 0.006942 0.007878 -0.000365 -0.011110 14 H 0.313077 0.000029 0.000003 -0.001012 -0.000492 0.000040 15 H -0.000002 0.006049 0.306573 -0.000101 -0.000003 -0.000429 13 14 15 1 C -0.007094 -0.025195 -0.000212 2 C -0.031551 0.018251 -0.000667 3 O 0.004891 -0.001207 0.000008 4 C 0.384696 -0.001338 0.016595 5 C -0.008413 -0.000007 -0.026779 6 O 0.007294 0.005338 -0.000173 7 O 0.000122 0.313077 -0.000002 8 O 0.004328 0.000029 0.006049 9 O 0.006942 0.000003 0.306573 10 H 0.007878 -0.001012 -0.000101 11 H -0.000365 -0.000492 -0.000003 12 H -0.011110 0.000040 -0.000429 13 H 0.542498 -0.000117 -0.000785 14 H -0.000117 0.454497 0.000000 15 H -0.000785 0.000000 0.464764 Mulliken charges: 1 1 C 0.295844 2 C 0.148200 3 O -0.375073 4 C -0.112777 5 C 0.298365 6 O -0.345192 7 O -0.283002 8 O -0.365966 9 O -0.275918 10 H 0.104635 11 H 0.216076 12 H 0.120725 13 H 0.100787 14 H 0.238132 15 H 0.235161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295844 2 C 0.252835 3 O -0.158997 4 C 0.108736 5 C 0.298365 6 O -0.345192 7 O -0.044870 8 O -0.365966 9 O -0.040757 Electronic spatial extent (au): = 1246.2743 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7833 Y= 0.5574 Z= 0.0118 Tot= 1.8684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7902 YY= -53.0350 ZZ= -56.4423 XY= -3.7298 XZ= 3.9485 YZ= 1.4540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9656 YY= -4.2792 ZZ= -7.6865 XY= -3.7298 XZ= 3.9485 YZ= 1.4540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7096 YYY= -7.8542 ZZZ= -4.8113 XYY= 5.5907 XXY= -22.4566 XXZ= -1.0382 XZZ= 11.5465 YZZ= 2.4688 YYZ= 5.8707 XYZ= 1.1221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1251 YYYY= -365.5822 ZZZZ= -168.6392 XXXY= 15.2188 XXXZ= 4.4742 YYYX= -25.3641 YYYZ= 0.2670 ZZZX= 11.1801 ZZZY= 3.1645 XXYY= -157.4469 XXZZ= -211.8645 YYZZ= -89.2581 XXYZ= 18.2537 YYXZ= 9.9729 ZZXY= -2.2030 N-N= 4.722089000356D+02 E-N=-2.196249728682D+03 KE= 5.301144975204D+02 1\1\GINC-CH-RZEPA-IMAC1\FOpt\RB3LYP\def2TZVPP\C4H6O5\HRZEPA\15-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,-0.0075090173,-0.0359108244,0. 0294819231\C,1.5165946504,0.0658061921,0.026967699\O,1.9486867122,1.41 30395056,0.1333752207\C,2.1183595664,-0.7048932552,1.1874453103\C,1.97 83355337,-2.1960208425,1.0324451282\O,-0.6461457128,-0.8459374368,0.65 32940201\O,-0.5566790164,0.8826874766,-0.7784276266\O,1.9201265227,-2. 7853863109,-0.0201193691\O,1.9727236875,-2.8223271317,2.2207924228\H,1 .8535476148,-0.3793172051,-0.9149605186\H,1.5907819336,1.9124284048,-0 .6079401876\H,3.1877846068,-0.4866684042,1.221416335\H,1.6902224606,-0 .3860522875,2.1349310901\H,-1.5205356211,0.783979321,-0.7602435846\H,1 .928806079,-3.7771272018,2.0599421372\\Version=EM64M-G16RevB.01\State= 1-A\HF=-532.454729\RMSD=3.672e-13\RMSF=3.541e-05\Dipole=-0.1062667,0.6 751086,-0.2707255\Quadrupole=0.7514548,0.4571828,-1.2086376,-4.5403361 ,3.6727911,-6.5738098\PG=C01 [X(C4H6O5)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 11 hours 51 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 47 minutes 59.1 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 15 10:35:49 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: "M2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0075090173,-0.0359108244,0.0294819231 C,0,1.5165946504,0.0658061921,0.026967699 O,0,1.9486867122,1.4130395056,0.1333752207 C,0,2.1183595664,-0.7048932552,1.1874453103 C,0,1.9783355337,-2.1960208425,1.0324451282 O,0,-0.6461457128,-0.8459374368,0.6532940201 O,0,-0.5566790164,0.8826874766,-0.7784276266 O,0,1.9201265227,-2.7853863109,-0.0201193691 O,0,1.9727236875,-2.8223271317,2.2207924228 H,0,1.8535476148,-0.3793172051,-0.9149605186 H,0,1.5907819336,1.9124284048,-0.6079401876 H,0,3.1877846068,-0.4866684042,1.221416335 H,0,1.6902224606,-0.3860522875,2.1349310901 H,0,-1.5205356211,0.783979321,-0.7602435846 H,0,1.928806079,-3.7771272018,2.0599421372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5275 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2055 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3409 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4188 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5175 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(3,11) 0.9628 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5057 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.092 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.2077 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(7,14) 0.9691 calculate D2E/DX2 analytically ! ! R14 R(9,15) 0.9692 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 125.0441 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.2244 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.72 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.5291 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 111.1365 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 106.3436 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 107.7058 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 110.9045 calculate D2E/DX2 analytically ! ! A9 A(4,2,10) 109.2302 calculate D2E/DX2 analytically ! ! A10 A(2,3,11) 108.7567 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 112.7904 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 108.0985 calculate D2E/DX2 analytically ! ! A13 A(2,4,13) 111.1768 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 106.9889 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 110.0857 calculate D2E/DX2 analytically ! ! A16 A(12,4,13) 107.4489 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 125.2729 calculate D2E/DX2 analytically ! ! A18 A(4,5,9) 111.7807 calculate D2E/DX2 analytically ! ! A19 A(8,5,9) 122.9059 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 109.0416 calculate D2E/DX2 analytically ! ! A21 A(5,9,15) 108.2203 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -136.2201 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -16.0192 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 102.755 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 44.9755 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 165.1764 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -76.0493 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 179.403 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,14) 0.5799 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,11) -59.0431 calculate D2E/DX2 analytically ! ! D10 D(4,2,3,11) 178.7583 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,11) 59.2834 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,5) 69.706 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,12) -172.2113 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,13) -54.5062 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,5) -167.8531 calculate D2E/DX2 analytically ! ! D16 D(3,2,4,12) -49.7705 calculate D2E/DX2 analytically ! ! D17 D(3,2,4,13) 67.9347 calculate D2E/DX2 analytically ! ! D18 D(10,2,4,5) -47.319 calculate D2E/DX2 analytically ! ! D19 D(10,2,4,12) 70.7637 calculate D2E/DX2 analytically ! ! D20 D(10,2,4,13) -171.5312 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,8) 28.5034 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,9) -153.7645 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,8) -90.2278 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) 87.5043 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,8) 153.3131 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,9) -28.9548 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,15) -177.0038 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,15) 0.7908 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 -0.007509 -0.035911 0.029482 2 6 0 1.516595 0.065806 0.026968 3 8 0 1.948687 1.413040 0.133375 4 6 0 2.118360 -0.704893 1.187445 5 6 0 1.978336 -2.196021 1.032445 6 8 0 -0.646146 -0.845937 0.653294 7 8 0 -0.556679 0.882687 -0.778428 8 8 0 1.920127 -2.785386 -0.020119 9 8 0 1.972724 -2.822327 2.220792 10 1 0 1.853548 -0.379317 -0.914961 11 1 0 1.590782 1.912428 -0.607940 12 1 0 3.187785 -0.486668 1.221416 13 1 0 1.690222 -0.386052 2.134931 14 1 0 -1.520536 0.783979 -0.760244 15 1 0 1.928806 -3.777127 2.059942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527496 0.000000 3 O 2.436586 1.418825 0.000000 4 C 2.511520 1.517500 2.371812 0.000000 5 C 3.100901 2.517946 3.719479 1.505687 0.000000 6 O 1.205463 2.429199 3.479432 2.819167 2.975631 7 O 1.340943 2.369477 2.718366 3.679796 4.379955 8 O 3.358252 2.879992 4.201328 2.413703 1.207738 9 O 4.060453 3.655439 4.721887 2.360623 1.343302 10 H 2.115049 1.094943 2.078606 2.143883 2.666153 11 H 2.599397 1.954130 0.962826 3.217471 4.440768 12 H 3.440028 2.127160 2.515569 1.091992 2.102466 13 H 2.727234 2.162830 2.703657 1.087516 2.138801 14 H 1.893445 3.218639 3.637276 4.387686 4.933177 15 H 4.676407 4.367040 5.536234 3.199344 1.886293 6 7 8 9 10 6 O 0.000000 7 O 2.246325 0.000000 8 O 3.286442 4.490475 0.000000 9 O 3.636158 5.396326 2.241833 0.000000 10 H 2.987578 2.724058 2.567945 3.976864 0.000000 11 H 3.768705 2.387681 4.745889 5.528609 2.327102 12 H 3.892410 4.460439 2.903872 2.816101 2.521075 13 H 2.804525 3.891777 3.233249 2.454102 3.054269 14 H 2.327934 0.969068 5.012615 5.839082 3.572343 15 H 4.147398 5.995653 2.304405 0.969250 4.516727 11 12 13 14 15 11 H 0.000000 12 H 3.413595 0.000000 13 H 3.579978 1.757079 0.000000 14 H 3.313139 5.264010 4.478837 0.000000 15 H 6.293083 3.621501 3.400284 6.376135 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 1.254618 -0.674431 -0.089210 2 6 0 0.690073 0.702262 0.256116 3 8 0 1.557762 1.741966 -0.167199 4 6 0 -0.655528 0.924513 -0.409293 5 6 0 -1.744843 0.065933 0.176646 6 8 0 0.619099 -1.585707 -0.557005 7 8 0 2.557019 -0.756360 0.219284 8 8 0 -1.777927 -0.338990 1.314000 9 8 0 -2.726040 -0.168603 -0.710319 10 1 0 0.561844 0.718813 1.343399 11 1 0 2.411801 1.626516 0.262130 12 1 0 -0.946692 1.964354 -0.246810 13 1 0 -0.593286 0.767358 -1.483592 14 1 0 2.879491 -1.642695 -0.003239 15 1 0 -3.418381 -0.682455 -0.267526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7764159 1.0934696 0.9264103 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 472.2304717028 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 = 472.2089000356 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 1.254618 -0.674431 -0.089210 2 C 2 1.9255 1.100 0.690073 0.702262 0.256116 3 O 3 1.7500 1.100 1.557762 1.741966 -0.167199 4 C 4 1.9255 1.100 -0.655528 0.924513 -0.409293 5 C 5 1.9255 1.100 -1.744843 0.065933 0.176646 6 O 6 1.7500 1.100 0.619099 -1.585707 -0.557005 7 O 7 1.7500 1.100 2.557019 -0.756360 0.219284 8 O 8 1.7500 1.100 -1.777927 -0.338990 1.314000 9 O 9 1.7500 1.100 -2.726040 -0.168603 -0.710319 10 H 10 1.4430 1.100 0.561844 0.718813 1.343399 11 H 11 1.4430 1.100 2.411801 1.626516 0.262130 12 H 12 1.4430 1.100 -0.946692 1.964354 -0.246810 13 H 13 1.4430 1.100 -0.593286 0.767358 -1.483592 14 H 14 1.4430 1.100 2.879491 -1.642695 -0.003239 15 H 15 1.4430 1.100 -3.418381 -0.682455 -0.267526 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8786 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.17D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M2.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= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1290 1098. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1201 150. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -532.454729013 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 0.17636728D+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= 7.07D+00 8.47D-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= 2.71D-02 1.05D-01. 3 vectors produced by pass 2 Test12= 3.83D-13 3.33D-08 XBig12= 1.79D-04 5.83D-03. 3 vectors produced by pass 3 Test12= 3.83D-13 3.33D-08 XBig12= 6.25D-07 2.65D-04. 3 vectors produced by pass 4 Test12= 3.83D-13 3.33D-08 XBig12= 1.51D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 3.83D-13 3.33D-08 XBig12= 3.60D-12 4.52D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 1.8488 Anisotropy = 104.1145 XX= -64.7759 YX= 69.1560 ZX= -11.0814 XY= 32.1306 YY= 5.0254 ZY= -15.0442 XZ= -17.1684 YZ= -3.6254 ZZ= 65.2970 Eigenvalues: -91.8088 26.0968 71.2585 2 C Isotropic = 108.2227 Anisotropy = 40.3622 XX= 115.3558 YX= 19.3603 ZX= -0.5396 XY= 13.1920 YY= 118.5358 ZY= -8.1603 XZ= -5.8419 YZ= -10.2710 ZZ= 90.7766 Eigenvalues: 87.8555 101.6818 135.1308 3 O Isotropic = 286.5012 Anisotropy = 85.8586 XX= 338.2415 YX= 2.5964 ZX= 15.7778 XY= -27.1479 YY= 282.4064 ZY= -21.9632 XZ= 11.3646 YZ= -15.8743 ZZ= 238.8557 Eigenvalues: 231.0952 284.6682 343.7403 4 C Isotropic = 145.3148 Anisotropy = 37.6729 XX= 166.0359 YX= 10.8389 ZX= 0.3874 XY= 12.0360 YY= 139.2098 ZY= -10.2627 XZ= 0.1491 YZ= -6.3099 ZZ= 130.6988 Eigenvalues: 124.5962 140.9182 170.4301 5 C Isotropic = 3.2158 Anisotropy = 106.1058 XX= -55.1891 YX= -63.3596 ZX= -29.0821 XY= -54.2312 YY= 42.1319 ZY= 1.9085 XZ= -51.2830 YZ= -10.5128 ZZ= 22.7044 Eigenvalues: -95.3187 31.0130 73.9530 6 O Isotropic = -73.2880 Anisotropy = 525.8153 XX= -244.2166 YX= 7.0854 ZX= -135.4346 XY= 1.2566 YY= -169.0140 ZY= -144.8681 XZ= -134.6290 YZ= -148.4805 ZZ= 193.3666 Eigenvalues: -296.9967 -200.1228 277.2555 7 O Isotropic = 126.3338 Anisotropy = 177.3215 XX= 233.6685 YX= -84.3099 ZX= -8.5601 XY= 23.5732 YY= -16.0478 ZY= -56.3714 XZ= 37.6436 YZ= -74.1624 ZZ= 161.3809 Eigenvalues: -39.6531 174.1064 244.5481 8 O Isotropic = -68.6267 Anisotropy = 524.5806 XX= -117.0754 YX= -173.7077 ZX= -141.9467 XY= -186.6287 YY= 130.9916 ZY= 128.5619 XZ= -104.6065 YZ= 116.1464 ZZ= -219.7962 Eigenvalues: -301.9972 -184.9766 281.0938 9 O Isotropic = 115.2675 Anisotropy = 199.3297 XX= 182.4508 YX= 4.1888 ZX= 55.5107 XY= -43.4898 YY= 96.3358 ZY= 61.2047 XZ= 150.7618 YZ= 106.4723 ZZ= 67.0158 Eigenvalues: -42.8716 140.5200 248.1540 10 H Isotropic = 26.6456 Anisotropy = 4.6601 XX= 26.9033 YX= 1.2304 ZX= -1.3757 XY= 2.7549 YY= 24.4176 ZY= -1.3422 XZ= -1.0592 YZ= -0.0716 ZZ= 28.6158 Eigenvalues: 23.3118 26.8726 29.7523 11 H Isotropic = 29.6352 Anisotropy = 18.6710 XX= 39.5388 YX= 0.3422 ZX= 7.7365 XY= 1.4496 YY= 26.0630 ZY= -1.9007 XZ= 6.0677 YZ= -1.1804 ZZ= 23.3038 Eigenvalues: 20.2370 26.5861 42.0825 12 H Isotropic = 28.9383 Anisotropy = 5.7845 XX= 29.4164 YX= -1.5809 ZX= 0.4376 XY= -1.3966 YY= 32.1331 ZY= 0.1086 XZ= 0.3538 YZ= -0.1630 ZZ= 25.2654 Eigenvalues: 25.2260 28.7943 32.7946 13 H Isotropic = 28.7935 Anisotropy = 4.2164 XX= 29.2316 YX= 1.0854 ZX= 0.2387 XY= 0.5299 YY= 26.0022 ZY= -0.2758 XZ= 1.7833 YZ= 0.3449 ZZ= 31.1468 Eigenvalues: 25.8037 28.9724 31.6045 14 H Isotropic = 24.8977 Anisotropy = 11.9334 XX= 25.7788 YX= -8.4292 ZX= -1.6619 XY= -4.1862 YY= 27.1111 ZY= 0.7362 XZ= -0.1336 YZ= -0.0632 ZZ= 21.8032 Eigenvalues: 19.9908 21.8490 32.8533 15 H Isotropic = 25.1136 Anisotropy = 12.0665 XX= 30.8639 YX= 5.3580 ZX= -3.2757 XY= 3.4971 YY= 24.2203 ZY= -0.7381 XZ= 0.8131 YZ= 1.1092 ZZ= 20.2566 Eigenvalues: 19.9304 22.2525 33.1579 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= 8786 LenP2D= 20005. 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= 4.42D+01 2.56D+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= 8.59D+00 1.02D+00. 45 vectors produced by pass 2 Test12= 2.39D-14 2.08D-09 XBig12= 9.51D-02 4.29D-02. 45 vectors produced by pass 3 Test12= 2.39D-14 2.08D-09 XBig12= 5.53D-04 3.56D-03. 45 vectors produced by pass 4 Test12= 2.39D-14 2.08D-09 XBig12= 1.75D-06 1.75D-04. 40 vectors produced by pass 5 Test12= 2.39D-14 2.08D-09 XBig12= 2.93D-09 5.16D-06. 17 vectors produced by pass 6 Test12= 2.39D-14 2.08D-09 XBig12= 3.95D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 2.08D-09 XBig12= 5.74D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 285 with 48 vectors. Isotropic polarizability for W= 0.000000 79.43 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.435562D+00 0.313305D+01 -0.128950D+02 2 0.357492D+01 0.111788D+02 -0.203174D+02 3 0.216281D+02 -0.762489D+01 -0.106208D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.509641D+01 0.271606D+01 -0.161631D+02 2 0.497965D+01 0.183842D+02 -0.350915D+02 3 0.208989D+02 -0.182012D+02 -0.234806D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.155308D+01 -0.715030D+00 -0.159130D+01 2 -0.715030D+00 -0.496590D+00 0.323993D+00 3 -0.159130D+01 0.323993D+00 -0.629664D-01 OR G Eigenvalues: -1.0637 -0.6614 2.7186 Iso= -0.3312 Eigenvectors: (1) 0.551327 0.238364 0.799513 (2) 0.068449 0.942162 -0.328094 (3) 0.831476 -0.235613 -0.503123 w= 0.000000 a.u., Optical Rotation Beta= -0.3312 au. Molar Mass = 134.0884 grams/mole, [Alpha]D (static) = -95.46 deg. AAT (total): -0.0396 -0.3282 0.7445 0.0746 -0.2274 1.0743 -0.5614 -0.4987 0.3268 0.0566 0.0002 -0.1943 0.1338 0.1399 0.1593 -0.2458 -0.5487 -0.3435 0.1147 -0.0560 0.6898 -0.0102 0.1024 -0.6361 -0.6528 0.7200 -0.0980 0.0814 0.1168 0.4717 -0.2277 0.2300 -0.2575 -0.1436 -0.0514 -0.2597 0.1525 0.3992 -0.2831 -0.2940 -0.3007 -1.1314 -0.0205 1.7588 0.1537 -0.0919 0.4128 -0.8652 -0.3136 0.2651 -0.5201 1.1198 -0.0871 -0.1639 -0.0018 -0.0376 -0.5250 0.0503 -0.1917 -0.9109 0.4047 1.3337 0.1115 -0.2187 -0.6686 -0.1318 1.0677 0.4533 0.7968 0.2630 -1.1630 -0.1214 0.0151 -0.0941 -0.1387 -0.4311 -0.3824 1.3320 0.0482 -1.2831 0.2478 0.0257 0.1536 -0.0199 -0.1177 -0.0660 -0.0346 0.0381 0.0106 0.0253 -0.0651 0.1868 -0.1779 -0.0780 -0.0667 0.5790 0.2120 -0.4585 0.1184 -0.0066 0.0539 -0.2619 -0.0845 -0.0244 -0.1174 0.2010 0.0506 0.0444 0.0389 -0.1802 0.0675 0.1668 -0.0330 -0.0121 -0.0976 -0.0312 0.0104 -0.0165 -0.0299 0.3909 0.0255 0.0337 0.4637 -0.3402 -0.5472 -0.0171 -0.0363 0.0695 0.1845 0.0262 0.0727 -0.6287 -0.1756 0.6167 -0.0354 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 -- -19.19293 -19.18534 -19.14888 -19.13887 -19.12986 Alpha occ. eigenvalues -- -10.32344 -10.32195 -10.25667 -10.19927 -1.13242 Alpha occ. eigenvalues -- -1.12373 -1.04933 -1.04296 -1.03425 -0.81063 Alpha occ. eigenvalues -- -0.72125 -0.65246 -0.59611 -0.56177 -0.53560 Alpha occ. eigenvalues -- -0.51180 -0.50549 -0.48465 -0.47679 -0.45769 Alpha occ. eigenvalues -- -0.43311 -0.42778 -0.40920 -0.39333 -0.37266 Alpha occ. eigenvalues -- -0.35100 -0.34113 -0.33276 -0.30046 -0.28599 Alpha virt. eigenvalues -- -0.02349 -0.00853 0.02664 0.03897 0.06137 Alpha virt. eigenvalues -- 0.06753 0.08613 0.10567 0.14276 0.15937 Alpha virt. eigenvalues -- 0.17226 0.17417 0.18276 0.19832 0.20869 Alpha virt. eigenvalues -- 0.22102 0.24055 0.25899 0.27543 0.29132 Alpha virt. eigenvalues -- 0.30307 0.30823 0.32325 0.33221 0.35084 Alpha virt. eigenvalues -- 0.36314 0.36969 0.37473 0.38511 0.39438 Alpha virt. eigenvalues -- 0.40362 0.40412 0.42618 0.42942 0.44397 Alpha virt. eigenvalues -- 0.45213 0.46250 0.47412 0.47741 0.49281 Alpha virt. eigenvalues -- 0.50908 0.52297 0.54030 0.54109 0.55795 Alpha virt. eigenvalues -- 0.56262 0.59474 0.60549 0.62072 0.64667 Alpha virt. eigenvalues -- 0.65563 0.67577 0.69044 0.70652 0.72221 Alpha virt. eigenvalues -- 0.74432 0.75975 0.77826 0.80049 0.81882 Alpha virt. eigenvalues -- 0.83344 0.84637 0.85157 0.86831 0.89263 Alpha virt. eigenvalues -- 0.91044 0.94213 0.97314 0.97520 0.99496 Alpha virt. eigenvalues -- 1.00218 1.00996 1.02947 1.03813 1.07772 Alpha virt. eigenvalues -- 1.08722 1.10161 1.13505 1.14509 1.17520 Alpha virt. eigenvalues -- 1.18429 1.19907 1.21918 1.25490 1.27220 Alpha virt. eigenvalues -- 1.29203 1.31050 1.33717 1.35895 1.36177 Alpha virt. eigenvalues -- 1.38317 1.40741 1.44233 1.45139 1.46923 Alpha virt. eigenvalues -- 1.48555 1.49374 1.51355 1.54435 1.56637 Alpha virt. eigenvalues -- 1.58185 1.58651 1.64259 1.66235 1.68538 Alpha virt. eigenvalues -- 1.71666 1.75876 1.76697 1.79233 1.83208 Alpha virt. eigenvalues -- 1.85106 1.87536 1.88697 1.91745 1.92935 Alpha virt. eigenvalues -- 1.95546 1.96648 1.97433 1.98931 2.00617 Alpha virt. eigenvalues -- 2.01617 2.03869 2.04512 2.05365 2.09924 Alpha virt. eigenvalues -- 2.12223 2.16298 2.18269 2.20271 2.22974 Alpha virt. eigenvalues -- 2.26689 2.28138 2.30983 2.33150 2.38067 Alpha virt. eigenvalues -- 2.43517 2.48892 2.51523 2.55723 2.57270 Alpha virt. eigenvalues -- 2.58533 2.61773 2.62938 2.65805 2.67321 Alpha virt. eigenvalues -- 2.70185 2.70224 2.73632 2.74612 2.75859 Alpha virt. eigenvalues -- 2.81073 2.83015 2.84266 2.86733 2.88381 Alpha virt. eigenvalues -- 2.89092 2.91469 2.93042 2.94887 2.98633 Alpha virt. eigenvalues -- 2.99345 2.99479 3.02557 3.03535 3.04944 Alpha virt. eigenvalues -- 3.08037 3.09778 3.11350 3.13517 3.14245 Alpha virt. eigenvalues -- 3.14901 3.18567 3.19179 3.20417 3.21817 Alpha virt. eigenvalues -- 3.24266 3.26058 3.28628 3.31227 3.31816 Alpha virt. eigenvalues -- 3.32441 3.33990 3.36175 3.37641 3.40265 Alpha virt. eigenvalues -- 3.41291 3.42557 3.43333 3.45228 3.47558 Alpha virt. eigenvalues -- 3.49497 3.50979 3.52743 3.54094 3.55700 Alpha virt. eigenvalues -- 3.58279 3.59578 3.62671 3.63569 3.67308 Alpha virt. eigenvalues -- 3.68000 3.71260 3.72681 3.74899 3.76118 Alpha virt. eigenvalues -- 3.79252 3.81846 3.85671 3.86956 3.88524 Alpha virt. eigenvalues -- 3.89337 3.92690 3.95069 3.97271 4.00734 Alpha virt. eigenvalues -- 4.02422 4.04297 4.06481 4.08620 4.10692 Alpha virt. eigenvalues -- 4.11513 4.12385 4.16432 4.19611 4.23159 Alpha virt. eigenvalues -- 4.25328 4.26854 4.27929 4.31749 4.33769 Alpha virt. eigenvalues -- 4.38651 4.39601 4.45703 4.48902 4.51292 Alpha virt. eigenvalues -- 4.51907 4.57479 4.63116 4.64193 4.69079 Alpha virt. eigenvalues -- 4.71019 4.74727 4.76772 4.82048 4.84277 Alpha virt. eigenvalues -- 4.86115 4.88560 4.92153 4.93902 4.97921 Alpha virt. eigenvalues -- 5.01833 5.06701 5.09908 5.13590 5.14744 Alpha virt. eigenvalues -- 5.16885 5.19011 5.24138 5.33011 5.36507 Alpha virt. eigenvalues -- 5.39002 5.42162 5.47209 5.48328 5.49882 Alpha virt. eigenvalues -- 5.52030 5.53593 5.59661 5.60407 5.62731 Alpha virt. eigenvalues -- 5.64563 5.66167 5.70192 5.88432 5.92832 Alpha virt. eigenvalues -- 5.96623 5.97428 5.99738 6.04509 6.15514 Alpha virt. eigenvalues -- 6.16995 6.31703 6.32370 6.33526 6.34418 Alpha virt. eigenvalues -- 6.41982 6.43405 6.44935 6.45682 6.47248 Alpha virt. eigenvalues -- 6.49389 6.52437 6.56570 6.57166 6.64071 Alpha virt. eigenvalues -- 6.66272 6.66703 6.69367 6.69494 6.71269 Alpha virt. eigenvalues -- 6.74168 6.82136 6.83839 6.84109 6.84983 Alpha virt. eigenvalues -- 6.90427 6.93920 6.95519 7.02963 7.07559 Alpha virt. eigenvalues -- 7.09237 7.25208 7.27135 7.34641 7.38342 Alpha virt. eigenvalues -- 7.40639 7.43364 7.49033 7.52128 22.98304 Alpha virt. eigenvalues -- 23.21684 23.31281 23.38485 43.83059 43.86912 Alpha virt. eigenvalues -- 43.90205 43.92108 44.08033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.455176 0.315967 -0.027044 -0.068159 0.006605 0.655454 2 C 0.315967 4.967330 0.295099 0.188044 0.006623 -0.116946 3 O -0.027044 0.295099 7.864598 -0.060859 0.006347 0.004622 4 C -0.068159 0.188044 -0.060859 5.305251 0.189919 0.011925 5 C 0.006605 0.006623 0.006347 0.189919 4.448134 0.012510 6 O 0.655454 -0.116946 0.004622 0.011925 0.012510 7.858418 7 O 0.403041 -0.109428 -0.006924 0.008832 -0.000526 -0.092220 8 O 0.010696 -0.015198 0.000182 -0.106115 0.671107 -0.003759 9 O 0.000936 0.004171 -0.000041 -0.108961 0.403398 -0.001288 10 H -0.018298 0.397208 -0.039793 -0.050069 0.004943 0.004051 11 H -0.007370 -0.040617 0.330092 0.013062 -0.001796 0.000216 12 H 0.009653 -0.026487 0.005102 0.389954 -0.010430 -0.000250 13 H -0.007094 -0.031551 0.004891 0.384696 -0.008413 0.007294 14 H -0.025195 0.018251 -0.001207 -0.001338 -0.000007 0.005338 15 H -0.000212 -0.000667 0.000008 0.016595 -0.026779 -0.000173 7 8 9 10 11 12 1 C 0.403041 0.010696 0.000936 -0.018298 -0.007370 0.009653 2 C -0.109428 -0.015198 0.004171 0.397208 -0.040617 -0.026487 3 O -0.006924 0.000182 -0.000041 -0.039793 0.330092 0.005102 4 C 0.008832 -0.106115 -0.108961 -0.050069 0.013062 0.389954 5 C -0.000526 0.671107 0.403398 0.004943 -0.001796 -0.010430 6 O -0.092220 -0.003759 -0.001288 0.004051 0.000216 -0.000250 7 O 7.753825 -0.000015 -0.000004 0.001199 0.012147 -0.000121 8 O -0.000015 7.878495 -0.100568 0.019241 0.000108 0.001386 9 O -0.000004 -0.100568 7.762108 0.001114 0.000013 0.001521 10 H 0.001199 0.019241 0.001114 0.576209 -0.003823 -0.003381 11 H 0.012147 0.000108 0.000013 -0.003823 0.482862 -0.000110 12 H -0.000121 0.001386 0.001521 -0.003381 -0.000110 0.523936 13 H 0.000122 0.004328 0.006942 0.007878 -0.000365 -0.011110 14 H 0.313077 0.000029 0.000003 -0.001012 -0.000492 0.000040 15 H -0.000002 0.006049 0.306573 -0.000101 -0.000003 -0.000429 13 14 15 1 C -0.007094 -0.025195 -0.000212 2 C -0.031551 0.018251 -0.000667 3 O 0.004891 -0.001207 0.000008 4 C 0.384696 -0.001338 0.016595 5 C -0.008413 -0.000007 -0.026779 6 O 0.007294 0.005338 -0.000173 7 O 0.000122 0.313077 -0.000002 8 O 0.004328 0.000029 0.006049 9 O 0.006942 0.000003 0.306573 10 H 0.007878 -0.001012 -0.000101 11 H -0.000365 -0.000492 -0.000003 12 H -0.011110 0.000040 -0.000429 13 H 0.542498 -0.000117 -0.000785 14 H -0.000117 0.454497 0.000000 15 H -0.000785 0.000000 0.464764 Mulliken charges: 1 1 C 0.295844 2 C 0.148200 3 O -0.375073 4 C -0.112777 5 C 0.298365 6 O -0.345192 7 O -0.283002 8 O -0.365966 9 O -0.275918 10 H 0.104635 11 H 0.216076 12 H 0.120725 13 H 0.100787 14 H 0.238132 15 H 0.235161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295844 2 C 0.252835 3 O -0.158997 4 C 0.108736 5 C 0.298365 6 O -0.345192 7 O -0.044870 8 O -0.365966 9 O -0.040757 APT charges: 1 1 C 1.317606 2 C 0.538999 3 O -0.747827 4 C -0.074057 5 C 1.470143 6 O -0.917005 7 O -0.874616 8 O -0.948267 9 O -0.864107 10 H -0.019646 11 H 0.341457 12 H 0.042592 13 H 0.028136 14 H 0.357948 15 H 0.348642 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.317606 2 C 0.519352 3 O -0.406369 4 C -0.003328 5 C 1.470143 6 O -0.917005 7 O -0.516668 8 O -0.948267 9 O -0.515465 Electronic spatial extent (au): = 1246.2743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7833 Y= 0.5574 Z= 0.0118 Tot= 1.8684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7902 YY= -53.0350 ZZ= -56.4423 XY= -3.7298 XZ= 3.9485 YZ= 1.4540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9656 YY= -4.2792 ZZ= -7.6865 XY= -3.7298 XZ= 3.9485 YZ= 1.4540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7096 YYY= -7.8542 ZZZ= -4.8113 XYY= 5.5907 XXY= -22.4566 XXZ= -1.0382 XZZ= 11.5465 YZZ= 2.4688 YYZ= 5.8707 XYZ= 1.1221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1251 YYYY= -365.5822 ZZZZ= -168.6392 XXXY= 15.2188 XXXZ= 4.4742 YYYX= -25.3641 YYYZ= 0.2670 ZZZX= 11.1801 ZZZY= 3.1645 XXYY= -157.4469 XXZZ= -211.8645 YYZZ= -89.2581 XXYZ= 18.2537 YYXZ= 9.9729 ZZXY= -2.2030 N-N= 4.722089000356D+02 E-N=-2.196249728682D+03 KE= 5.301144975204D+02 Exact polarizability: 89.392 5.323 76.546 5.453 -0.569 72.358 Approx polarizability: 95.468 8.351 86.781 8.211 -0.646 89.395 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8786 LenP2D= 20005. 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 --- -2.1404 0.0004 0.0008 0.0009 4.1917 6.5054 Low frequencies --- 21.6568 52.6136 87.8751 Diagonal vibrational polarizability: 148.7919044 166.4491714 324.7797246 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 -- 21.4852 52.5590 87.8721 Red. masses -- 9.9358 7.0927 7.9363 Frc consts -- 0.0027 0.0115 0.0361 IR Inten -- 7.7244 2.0488 1.8589 Dip. str. -- 1434.2660 155.5106 84.3953 Rot. str. -- 34.7869 -10.4467 -14.0122 E-M angle -- 45.8227 123.5185 157.3930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.10 -0.04 0.03 0.11 -0.05 -0.11 2 6 -0.01 0.04 -0.07 -0.02 -0.08 -0.01 -0.04 -0.13 -0.03 3 8 -0.01 -0.02 -0.24 -0.06 -0.00 0.08 -0.06 -0.02 0.17 4 6 -0.03 -0.03 -0.04 0.02 -0.15 -0.11 0.00 -0.16 -0.12 5 6 0.01 -0.03 0.01 -0.07 0.01 -0.05 -0.09 0.07 0.04 6 8 0.13 0.09 -0.28 0.14 -0.16 0.23 0.24 -0.03 -0.32 7 8 -0.10 -0.06 0.46 0.15 0.15 -0.14 0.07 0.01 0.08 8 8 0.19 -0.24 -0.06 -0.01 -0.12 -0.09 -0.15 0.35 0.15 9 8 -0.18 0.22 0.16 -0.24 0.33 0.05 -0.08 -0.08 0.08 10 1 0.05 0.17 -0.07 -0.11 -0.11 -0.02 -0.15 -0.24 -0.04 11 1 -0.04 0.10 -0.15 -0.05 -0.03 0.04 -0.09 -0.03 0.22 12 1 -0.06 -0.02 -0.10 0.05 -0.11 -0.29 0.09 -0.10 -0.33 13 1 -0.05 -0.08 -0.04 0.05 -0.30 -0.09 0.00 -0.38 -0.09 14 1 -0.05 -0.04 0.46 0.22 0.15 -0.07 0.17 0.06 0.02 15 1 -0.14 0.19 0.19 -0.29 0.42 0.08 -0.13 0.09 0.19 4 5 6 A A A Frequencies -- 156.9943 236.8479 279.0299 Red. masses -- 5.0795 1.8462 1.7332 Frc consts -- 0.0738 0.0610 0.0795 IR Inten -- 5.4037 61.3145 116.0093 Dip. str. -- 137.3144 1032.7634 1658.6296 Rot. str. -- 20.4601 42.6961 -95.2284 E-M angle -- 47.7982 81.7396 104.7874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.05 -0.04 2 6 -0.06 0.03 -0.06 0.05 0.02 0.01 -0.03 -0.03 -0.05 3 8 0.01 0.07 0.23 -0.05 0.08 -0.05 -0.00 -0.04 -0.02 4 6 0.02 -0.02 -0.25 0.04 -0.09 -0.00 -0.05 0.12 0.04 5 6 0.09 -0.00 -0.08 0.01 -0.04 0.01 -0.01 0.05 -0.00 6 8 -0.13 0.02 0.04 -0.04 0.07 0.01 0.06 -0.13 0.01 7 8 -0.09 -0.04 -0.01 0.05 -0.12 -0.02 -0.02 0.04 0.01 8 8 0.31 0.04 -0.06 -0.06 -0.01 0.02 0.04 0.02 -0.01 9 8 -0.05 -0.08 0.10 0.01 0.02 -0.01 0.00 -0.00 0.00 10 1 -0.28 -0.06 -0.08 0.07 0.06 0.01 -0.00 -0.07 -0.05 11 1 -0.10 0.08 0.46 -0.27 0.67 0.55 -0.28 0.44 0.65 12 1 -0.02 -0.01 -0.43 0.01 -0.08 -0.11 0.00 0.10 0.28 13 1 0.07 -0.22 -0.21 0.06 -0.18 0.01 -0.13 0.33 0.01 14 1 -0.15 -0.08 0.07 -0.08 -0.17 -0.04 0.01 0.02 0.13 15 1 0.06 -0.10 0.24 -0.05 0.09 -0.02 0.05 -0.08 -0.01 7 8 9 A A A Frequencies -- 318.9172 367.9981 394.6142 Red. masses -- 4.0064 5.6676 5.0540 Frc consts -- 0.2401 0.4522 0.4637 IR Inten -- 39.3153 3.7730 0.8466 Dip. str. -- 491.8030 40.9023 8.5589 Rot. str. -- 39.8952 -18.7820 1.7380 E-M angle -- 77.2775 157.4653 57.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.10 0.11 0.07 -0.10 -0.07 0.01 -0.17 2 6 0.03 -0.03 -0.10 0.11 0.09 -0.19 0.03 0.03 -0.21 3 8 -0.23 0.25 0.06 0.28 0.10 0.08 0.12 0.07 0.06 4 6 -0.01 0.05 0.03 -0.08 0.10 -0.02 0.01 -0.10 -0.06 5 6 0.03 0.03 0.01 -0.13 -0.04 -0.03 0.07 -0.06 0.16 6 8 0.02 -0.12 0.05 0.01 0.05 0.08 -0.06 -0.09 0.00 7 8 0.02 -0.17 0.05 0.09 -0.10 0.03 -0.13 0.15 0.04 8 8 0.04 0.02 0.00 -0.15 -0.06 -0.04 -0.13 -0.12 0.14 9 8 0.06 0.04 -0.02 -0.23 -0.14 0.07 0.20 0.10 -0.01 10 1 0.07 -0.21 -0.09 0.09 -0.03 -0.18 0.01 -0.13 -0.20 11 1 0.10 -0.10 -0.68 0.24 -0.19 0.08 0.03 -0.03 0.21 12 1 0.05 0.04 0.24 -0.10 0.05 0.24 -0.05 -0.08 -0.28 13 1 -0.10 0.24 0.00 -0.24 0.33 -0.07 -0.18 -0.38 -0.03 14 1 -0.07 -0.24 0.23 -0.10 -0.24 0.33 -0.03 0.07 0.48 15 1 0.05 0.01 -0.06 -0.10 -0.17 0.24 0.00 0.21 -0.20 10 11 12 A A A Frequencies -- 511.0818 547.5446 567.7995 Red. masses -- 2.1519 2.9808 2.0343 Frc consts -- 0.3312 0.5265 0.3864 IR Inten -- 19.4557 39.9053 150.8116 Dip. str. -- 151.8674 290.7491 1059.6125 Rot. str. -- 23.7142 165.2435 -77.2865 E-M angle -- 69.2655 19.9941 103.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.06 0.10 0.07 -0.04 0.01 0.05 0.05 2 6 0.06 -0.08 -0.01 -0.07 -0.11 -0.08 -0.10 0.06 -0.06 3 8 -0.02 -0.02 -0.00 -0.08 -0.15 0.01 0.02 -0.03 0.02 4 6 0.06 -0.08 0.06 -0.08 -0.00 -0.03 -0.13 0.00 -0.04 5 6 0.07 -0.14 -0.09 -0.04 0.06 0.05 0.02 -0.11 0.02 6 8 -0.10 0.04 0.00 -0.07 0.17 0.04 0.08 0.02 0.02 7 8 -0.01 0.09 0.03 0.14 0.00 -0.00 0.02 -0.08 -0.01 8 8 0.02 0.08 -0.01 0.05 -0.01 0.03 0.04 0.02 0.07 9 8 -0.04 -0.01 -0.01 0.04 0.04 -0.03 0.06 0.03 -0.06 10 1 0.12 -0.16 -0.00 -0.15 -0.20 -0.08 -0.22 0.11 -0.07 11 1 -0.01 0.04 -0.02 -0.10 -0.17 0.04 -0.02 -0.17 0.07 12 1 -0.04 -0.17 0.46 0.09 0.04 0.02 -0.28 -0.07 0.18 13 1 0.08 0.34 0.00 -0.21 -0.01 -0.04 -0.24 0.19 -0.07 14 1 0.10 0.06 0.31 -0.07 -0.24 0.66 -0.10 -0.04 -0.39 15 1 -0.29 0.51 0.21 0.16 -0.31 -0.27 -0.34 0.56 -0.07 13 14 15 A A A Frequencies -- 596.8401 640.3245 673.5377 Red. masses -- 1.4651 2.4534 2.3963 Frc consts -- 0.3075 0.5927 0.6405 IR Inten -- 157.6747 93.6146 44.5479 Dip. str. -- 1053.9289 583.2451 263.8593 Rot. str. -- -201.8006 75.0520 1.4667 E-M angle -- 106.6310 80.8557 89.6905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.01 -0.00 0.02 0.02 -0.04 -0.05 2 6 -0.02 0.06 0.09 -0.03 -0.02 -0.02 0.05 -0.02 0.02 3 8 0.01 0.00 -0.01 -0.07 -0.05 0.00 0.03 0.03 -0.00 4 6 -0.00 0.00 0.03 0.05 0.12 -0.08 -0.05 0.01 0.08 5 6 -0.00 -0.02 -0.01 0.07 0.11 -0.00 -0.16 0.13 0.07 6 8 0.08 -0.03 -0.02 -0.00 0.03 0.00 -0.06 -0.01 -0.00 7 8 -0.03 -0.01 -0.09 0.03 -0.01 -0.00 0.03 0.02 0.03 8 8 0.02 0.01 -0.00 -0.12 -0.09 -0.08 0.12 -0.03 0.01 9 8 -0.01 -0.01 -0.01 0.10 -0.08 0.11 -0.02 -0.10 -0.12 10 1 0.02 0.10 0.09 -0.14 -0.02 -0.03 0.18 -0.07 0.04 11 1 0.03 -0.02 -0.05 -0.06 -0.01 -0.02 0.03 0.06 0.01 12 1 -0.09 -0.00 -0.10 0.16 0.15 -0.11 0.12 0.11 -0.30 13 1 0.11 -0.09 0.05 0.02 0.04 -0.07 -0.03 -0.33 0.12 14 1 -0.39 -0.36 0.76 0.00 -0.03 0.03 0.18 0.09 -0.02 15 1 -0.11 0.18 0.04 -0.14 0.65 0.60 -0.47 0.58 -0.04 16 17 18 A A A Frequencies -- 742.1228 835.0523 909.0434 Red. masses -- 4.1362 3.2829 3.7555 Frc consts -- 1.3422 1.3487 1.8284 IR Inten -- 42.2814 11.5557 3.3081 Dip. str. -- 227.2903 55.2067 14.5179 Rot. str. -- 78.0955 -53.9109 -3.4355 E-M angle -- 64.2767 143.9361 101.6318 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.28 -0.25 -0.05 0.01 0.23 0.01 0.01 -0.04 2 6 0.02 -0.04 0.01 0.08 -0.14 -0.13 0.04 0.02 0.04 3 8 -0.04 -0.10 -0.00 0.01 0.05 0.01 -0.07 -0.06 0.01 4 6 0.06 -0.04 0.09 0.11 -0.10 -0.05 0.19 0.24 -0.18 5 6 -0.01 0.04 -0.02 -0.09 0.11 0.06 0.00 -0.15 0.08 6 8 0.14 0.03 0.15 0.08 0.07 -0.01 -0.00 -0.01 0.01 7 8 -0.17 -0.05 0.04 -0.12 0.03 -0.07 -0.00 0.00 0.01 8 8 0.01 0.01 -0.03 0.03 -0.04 0.02 -0.01 -0.05 0.18 9 8 -0.01 -0.02 -0.00 -0.02 -0.04 -0.04 -0.12 -0.02 -0.08 10 1 0.20 -0.34 0.04 -0.13 -0.01 -0.16 -0.09 -0.03 0.03 11 1 -0.04 -0.03 0.02 0.04 0.08 -0.04 0.01 0.14 -0.11 12 1 0.13 -0.00 -0.08 0.53 -0.05 0.44 0.30 0.27 -0.17 13 1 0.18 -0.16 0.11 -0.20 0.30 -0.12 0.45 0.24 -0.17 14 1 -0.50 -0.04 -0.49 -0.34 -0.06 -0.03 0.01 0.01 0.00 15 1 0.02 0.01 0.08 -0.09 0.02 -0.08 -0.31 -0.02 -0.39 19 20 21 A A A Frequencies -- 1003.1003 1058.6757 1086.4283 Red. masses -- 2.7351 3.0023 3.6781 Frc consts -- 1.6215 1.9826 2.5579 IR Inten -- 24.4903 11.0878 286.9113 Dip. str. -- 97.3995 41.7820 1053.5471 Rot. str. -- -84.5604 -35.3026 75.1619 E-M angle -- 150.6969 133.2050 77.1908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.15 -0.06 0.01 -0.00 0.01 -0.02 0.01 2 6 -0.10 0.08 0.17 -0.10 0.19 -0.18 0.28 0.23 -0.02 3 8 0.04 0.03 -0.04 -0.06 -0.04 0.02 -0.13 -0.18 0.10 4 6 0.07 -0.15 -0.13 0.18 -0.06 0.17 -0.03 -0.06 -0.07 5 6 -0.10 0.12 0.04 0.04 0.03 0.03 0.02 0.10 0.04 6 8 -0.03 -0.05 0.01 -0.02 -0.03 -0.02 0.01 -0.01 -0.01 7 8 0.03 -0.01 0.03 0.08 -0.01 0.01 -0.05 -0.00 -0.01 8 8 0.01 -0.04 0.01 0.01 -0.00 0.01 0.00 -0.02 0.00 9 8 0.04 -0.01 0.02 -0.07 -0.02 -0.06 -0.02 -0.01 -0.04 10 1 -0.33 0.25 0.13 -0.17 0.36 -0.18 0.21 0.25 -0.01 11 1 0.00 -0.05 0.02 -0.26 -0.53 0.29 0.07 0.28 -0.20 12 1 0.13 -0.22 0.50 0.30 -0.01 0.07 -0.48 -0.20 0.12 13 1 0.09 0.52 -0.22 0.17 -0.11 0.18 -0.41 0.14 -0.13 14 1 0.12 0.01 0.05 0.01 -0.03 -0.02 0.18 0.06 0.07 15 1 -0.04 0.00 -0.08 0.07 -0.03 0.15 0.07 -0.02 0.10 22 23 24 A A A Frequencies -- 1140.8574 1155.2337 1210.2047 Red. masses -- 2.3909 2.0838 1.2759 Frc consts -- 1.8335 1.6385 1.1010 IR Inten -- 583.5200 58.0183 40.5097 Dip. str. -- 2040.4776 200.3561 133.5389 Rot. str. -- -142.1309 180.0158 3.9678 E-M angle -- 105.9237 59.1424 86.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.03 0.11 -0.05 0.02 -0.01 0.02 -0.03 2 6 0.06 0.03 -0.06 -0.00 0.05 -0.05 0.04 0.04 0.02 3 8 -0.02 -0.03 0.03 -0.03 -0.01 0.01 -0.00 -0.03 0.02 4 6 0.00 -0.02 -0.01 0.01 0.01 0.02 -0.01 0.00 0.04 5 6 -0.15 -0.02 -0.04 -0.12 -0.04 -0.04 -0.01 -0.07 -0.04 6 8 -0.03 -0.04 -0.03 0.04 0.05 0.03 -0.01 -0.02 -0.00 7 8 0.14 0.04 0.04 -0.13 -0.04 -0.05 0.01 0.00 0.01 8 8 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.00 0.03 -0.04 9 8 0.08 0.00 0.11 0.07 0.00 0.10 0.02 0.00 0.06 10 1 0.36 -0.15 -0.02 0.14 0.17 -0.04 -0.40 0.21 -0.03 11 1 0.00 0.04 -0.02 -0.14 -0.29 0.17 0.11 0.23 -0.15 12 1 -0.12 -0.05 -0.03 0.02 0.03 -0.06 0.56 0.16 0.02 13 1 0.42 0.16 -0.02 0.36 0.08 0.03 -0.46 -0.20 0.04 14 1 -0.50 -0.15 -0.19 0.57 0.16 0.20 -0.01 -0.00 0.00 15 1 -0.23 0.01 -0.39 -0.23 0.01 -0.38 -0.17 0.01 -0.25 25 26 27 A A A Frequencies -- 1263.9895 1307.9114 1327.0592 Red. masses -- 1.1914 1.4464 1.5693 Frc consts -- 1.1215 1.4578 1.6283 IR Inten -- 11.1706 23.5143 30.4003 Dip. str. -- 35.2566 71.7233 91.3893 Rot. str. -- -70.2541 44.7470 -18.1369 E-M angle -- 134.2182 70.5512 102.8261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.04 0.02 0.01 0.17 -0.07 -0.03 2 6 0.02 -0.01 0.04 0.00 0.04 -0.04 0.01 -0.05 -0.02 3 8 -0.02 0.02 0.00 0.01 -0.03 0.02 -0.01 -0.01 0.02 4 6 -0.08 -0.01 -0.07 -0.09 -0.03 0.01 -0.02 0.01 0.02 5 6 0.03 -0.03 -0.01 -0.10 -0.06 -0.04 -0.04 -0.01 -0.01 6 8 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.04 -0.01 -0.01 7 8 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.06 0.02 8 8 -0.00 0.00 0.01 0.02 -0.01 0.05 0.01 -0.00 0.01 9 8 0.00 0.01 -0.01 0.04 0.03 -0.04 0.01 0.01 -0.01 10 1 0.64 0.27 0.10 -0.10 -0.07 -0.05 -0.11 0.67 -0.06 11 1 -0.17 -0.35 0.21 0.14 0.29 -0.16 0.02 0.03 -0.04 12 1 0.48 0.12 0.05 0.36 0.10 -0.05 -0.10 0.01 -0.06 13 1 -0.18 0.03 -0.08 0.42 0.13 0.01 0.22 0.04 0.03 14 1 -0.04 -0.01 -0.01 0.21 0.05 0.07 -0.58 -0.11 -0.18 15 1 0.06 0.02 0.10 0.37 0.04 0.54 0.10 0.01 0.14 28 29 30 A A A Frequencies -- 1388.0139 1400.7385 1437.6854 Red. masses -- 1.5600 2.1666 1.9313 Frc consts -- 1.7708 2.5047 2.3519 IR Inten -- 18.0371 223.6560 5.9626 Dip. str. -- 51.8418 636.9874 16.5454 Rot. str. -- 18.9219 91.5224 -40.8922 E-M angle -- 75.6007 59.8114 121.3107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.03 0.12 -0.07 0.04 -0.07 0.04 -0.02 2 6 -0.07 -0.10 -0.05 -0.08 0.13 -0.03 0.19 -0.06 0.03 3 8 0.02 -0.02 0.05 0.02 -0.03 0.01 -0.02 0.03 -0.03 4 6 -0.03 -0.01 0.01 -0.13 -0.07 0.00 -0.14 -0.02 0.01 5 6 0.09 0.04 0.04 0.16 0.06 0.05 0.09 0.04 0.02 6 8 0.02 0.01 0.01 -0.03 -0.00 -0.01 0.01 -0.01 0.00 7 8 0.02 -0.03 -0.00 -0.03 0.03 -0.00 0.01 -0.01 0.00 8 8 -0.01 -0.00 -0.02 -0.02 -0.00 -0.03 -0.01 -0.01 -0.00 9 8 -0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.00 10 1 0.25 0.65 -0.05 0.15 -0.46 0.02 -0.64 0.11 -0.06 11 1 0.19 0.39 -0.21 0.12 0.22 -0.13 -0.19 -0.39 0.22 12 1 -0.06 -0.04 0.09 0.43 0.07 0.06 0.04 0.05 -0.10 13 1 0.26 -0.05 0.04 0.41 0.13 0.01 0.45 0.13 0.03 14 1 0.28 0.05 0.09 -0.23 -0.04 -0.08 0.06 0.01 0.03 15 1 -0.14 -0.01 -0.19 -0.22 -0.01 -0.29 -0.09 -0.00 -0.13 31 32 33 A A A Frequencies -- 1457.0422 1771.4752 1783.3693 Red. masses -- 1.0979 9.8623 10.6136 Frc consts -- 1.3733 18.2348 19.8883 IR Inten -- 28.0093 563.1885 390.2116 Dip. str. -- 76.6897 1268.3121 872.9037 Rot. str. -- 5.4057 516.9687 -449.8247 E-M angle -- 79.5922 66.2844 118.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.08 0.16 0.07 0.31 0.58 0.28 2 6 0.02 0.02 -0.00 0.01 -0.03 0.01 -0.01 -0.06 -0.03 3 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 4 6 -0.02 0.05 -0.06 0.03 0.03 -0.05 0.00 0.00 0.02 5 6 -0.02 -0.00 0.00 -0.09 -0.26 0.64 0.03 0.08 -0.18 6 8 -0.00 -0.00 -0.00 -0.06 -0.09 -0.05 -0.23 -0.35 -0.18 7 8 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 8 8 0.00 0.00 -0.00 0.02 0.15 -0.41 -0.01 -0.05 0.12 9 8 0.00 0.00 -0.00 0.01 0.02 -0.05 -0.00 -0.01 0.02 10 1 -0.04 -0.05 -0.00 -0.02 -0.01 0.02 0.08 -0.02 -0.00 11 1 -0.02 -0.04 0.02 -0.02 -0.05 0.02 -0.00 -0.04 0.00 12 1 -0.01 -0.07 0.69 -0.02 0.02 -0.09 -0.09 -0.01 -0.03 13 1 0.23 -0.66 0.08 0.12 0.19 -0.06 -0.06 -0.02 0.02 14 1 -0.02 -0.00 -0.01 0.10 0.02 0.03 0.38 0.08 0.12 15 1 0.02 0.01 0.04 0.25 0.02 0.36 -0.08 -0.01 -0.11 34 35 36 A A A Frequencies -- 3021.6398 3063.2331 3124.8213 Red. masses -- 1.0815 1.0652 1.0970 Frc consts -- 5.8180 5.8890 6.3113 IR Inten -- 15.3125 3.7314 6.5363 Dip. str. -- 20.2167 4.8596 8.3447 Rot. str. -- -7.8551 0.6390 -8.1839 E-M angle -- 107.8300 83.0113 120.6525 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 0.01 -0.00 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.01 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 0.01 0.02 -0.07 0.02 0.01 -0.04 -0.08 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 -0.11 0.04 0.99 0.00 0.00 -0.01 -0.00 0.00 0.07 11 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.02 -0.00 -0.24 0.88 0.14 -0.09 0.35 0.04 13 1 0.01 -0.01 -0.06 0.03 -0.07 -0.37 -0.05 0.13 0.91 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 -- 3734.3112 3736.6470 3812.9542 Red. masses -- 1.0644 1.0647 1.0662 Frc consts -- 8.7453 8.7590 9.1332 IR Inten -- 114.6896 132.4394 89.3894 Dip. str. -- 122.5239 141.3978 93.5259 Rot. str. -- 10.3462 -11.4084 -12.1246 E-M angle -- 87.7570 92.1601 94.1558 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.03 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 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 0.02 -0.06 -0.01 -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 -0.04 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.89 -0.11 0.44 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 -0.03 -0.01 -0.35 0.91 0.22 0.00 -0.01 -0.00 15 1 0.72 0.53 -0.44 0.02 0.02 -0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 650.025531650.472261948.10137 X 0.99996 -0.00128 0.00928 Y 0.00128 1.00000 -0.00065 Z -0.00928 0.00066 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13325 0.05248 0.04446 Rotational constants (GHZ): 2.77642 1.09347 0.92641 Zero-point vibrational energy 288449.9 (Joules/Mol) 68.94118 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.91 75.62 126.43 225.88 340.77 (Kelvin) 401.46 458.85 529.47 567.76 735.33 787.79 816.94 858.72 921.28 969.07 1067.75 1201.45 1307.91 1443.24 1523.20 1563.13 1641.44 1662.12 1741.21 1818.60 1881.79 1909.34 1997.04 2015.35 2068.51 2096.36 2548.76 2565.87 4347.47 4407.31 4495.92 5372.84 5376.20 5485.99 Zero-point correction= 0.109865 (Hartree/Particle) Thermal correction to Energy= 0.119260 Thermal correction to Enthalpy= 0.120204 Thermal correction to Gibbs Free Energy= 0.073667 Sum of electronic and zero-point Energies= -532.344864 Sum of electronic and thermal Energies= -532.335469 Sum of electronic and thermal Enthalpies= -532.334525 Sum of electronic and thermal Free Energies= -532.381062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.837 32.663 97.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.591 Rotational 0.889 2.981 29.126 Vibrational 73.059 26.701 28.229 Vibration 1 0.593 1.985 6.492 Vibration 2 0.596 1.977 4.719 Vibration 3 0.601 1.958 3.707 Vibration 4 0.621 1.895 2.586 Vibration 5 0.656 1.784 1.826 Vibration 6 0.679 1.712 1.540 Vibration 7 0.705 1.637 1.316 Vibration 8 0.741 1.538 1.088 Vibration 9 0.762 1.482 0.983 Vibration 10 0.866 1.225 0.631 Vibration 11 0.903 1.145 0.549 Vibration 12 0.924 1.101 0.508 Vibration 13 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.130512D-33 -33.884349 -78.021597 Total V=0 0.446569D+17 16.649888 38.337785 Vib (Bot) 0.413537D-47 -47.383485 -109.104507 Vib (Bot) 1 0.964067D+01 0.984107 2.265990 Vib (Bot) 2 0.393215D+01 0.594630 1.369187 Vib (Bot) 3 0.234068D+01 0.369341 0.850440 Vib (Bot) 4 0.128890D+01 0.110220 0.253792 Vib (Bot) 5 0.829058D+00 -0.081415 -0.187465 Vib (Bot) 6 0.689388D+00 -0.161536 -0.371951 Vib (Bot) 7 0.589820D+00 -0.229280 -0.527938 Vib (Bot) 8 0.495402D+00 -0.305042 -0.702385 Vib (Bot) 9 0.453445D+00 -0.343475 -0.790881 Vib (Bot) 10 0.318402D+00 -0.497024 -1.144440 Vib (Bot) 11 0.287286D+00 -0.541686 -1.247277 Vib (Bot) 12 0.271644D+00 -0.565999 -1.303262 Vib (Bot) 13 0.250996D+00 -0.600333 -1.382318 Vib (V=0) 0.141499D+04 3.150752 7.254874 Vib (V=0) 1 0.101536D+02 1.006621 2.317831 Vib (V=0) 2 0.446382D+01 0.649706 1.496004 Vib (V=0) 3 0.289348D+01 0.461421 1.062461 Vib (V=0) 4 0.188249D+01 0.274732 0.632594 Vib (V=0) 5 0.146816D+01 0.166774 0.384011 Vib (V=0) 6 0.135162D+01 0.130854 0.301303 Vib (V=0) 7 0.127323D+01 0.104908 0.241559 Vib (V=0) 8 0.120386D+01 0.080577 0.185536 Vib (V=0) 9 0.117499D+01 0.070034 0.161260 Vib (V=0) 10 0.109277D+01 0.038530 0.088719 Vib (V=0) 11 0.107666D+01 0.032077 0.073861 Vib (V=0) 12 0.106903D+01 0.028988 0.066748 Vib (V=0) 13 0.105946D+01 0.025086 0.057762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.609840D+08 7.785216 17.926122 Rotational 0.517512D+06 5.713921 13.156789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036654 -0.000025779 -0.000026993 2 6 -0.000110889 0.000004335 0.000039833 3 8 0.000065847 0.000014577 0.000027756 4 6 -0.000005616 -0.000007025 0.000040097 5 6 -0.000002695 -0.000087863 0.000048794 6 8 0.000001314 0.000015287 -0.000008849 7 8 0.000026354 -0.000006303 0.000018206 8 8 0.000005447 0.000010935 0.000022165 9 8 -0.000016481 0.000057745 -0.000099679 10 1 0.000021586 -0.000010054 -0.000028605 11 1 -0.000033160 0.000034842 -0.000031766 12 1 0.000013354 0.000013625 -0.000017612 13 1 0.000009399 0.000006414 0.000011753 14 1 -0.000013062 0.000008240 -0.000011164 15 1 0.000001947 -0.000028975 0.000016064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110889 RMS 0.000035412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086361 RMS 0.000021827 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 --- 0.00029 0.00126 0.00278 0.00730 0.01733 Eigenvalues --- 0.01901 0.03560 0.04103 0.04234 0.05099 Eigenvalues --- 0.05136 0.05857 0.07278 0.07652 0.11722 Eigenvalues --- 0.14275 0.14935 0.15577 0.17682 0.18694 Eigenvalues --- 0.19477 0.20539 0.21479 0.23630 0.24630 Eigenvalues --- 0.30479 0.31928 0.32911 0.33632 0.34498 Eigenvalues --- 0.34892 0.38201 0.40524 0.40677 0.50715 Eigenvalues --- 0.50726 0.52373 0.84585 0.85524 Angle between quadratic step and forces= 83.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00703249 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00003754 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88655 -0.00005 0.00000 -0.00046 -0.00046 2.88609 R2 2.27800 -0.00001 0.00000 0.00003 0.00003 2.27802 R3 2.53402 -0.00001 0.00000 -0.00011 -0.00011 2.53390 R4 2.68119 0.00005 0.00000 -0.00018 -0.00018 2.68101 R5 2.86766 0.00004 0.00000 0.00048 0.00048 2.86814 R6 2.06914 0.00004 0.00000 0.00032 0.00032 2.06947 R7 1.81948 0.00006 0.00000 0.00013 0.00013 1.81961 R8 2.84534 0.00005 0.00000 0.00030 0.00030 2.84564 R9 2.06357 0.00002 0.00000 0.00005 0.00005 2.06362 R10 2.05511 0.00001 0.00000 -0.00006 -0.00006 2.05504 R11 2.28229 -0.00003 0.00000 -0.00001 -0.00001 2.28228 R12 2.53847 -0.00009 0.00000 -0.00032 -0.00032 2.53815 R13 1.83127 0.00001 0.00000 0.00003 0.00003 1.83130 R14 1.83162 0.00002 0.00000 0.00006 0.00006 1.83167 A1 2.18243 0.00002 0.00000 -0.00060 -0.00060 2.18183 A2 1.94123 -0.00003 0.00000 0.00049 0.00049 1.94172 A3 2.15932 0.00001 0.00000 0.00008 0.00008 2.15941 A4 1.94655 0.00000 0.00000 0.00157 0.00157 1.94812 A5 1.93970 0.00003 0.00000 0.00001 0.00001 1.93970 A6 1.85605 -0.00001 0.00000 -0.00086 -0.00086 1.85519 A7 1.87982 -0.00001 0.00000 0.00007 0.00007 1.87989 A8 1.93565 -0.00000 0.00000 -0.00017 -0.00016 1.93548 A9 1.90643 -0.00001 0.00000 -0.00067 -0.00067 1.90576 A10 1.89816 0.00000 0.00000 -0.00002 -0.00002 1.89814 A11 1.96856 0.00002 0.00000 -0.00009 -0.00009 1.96847 A12 1.88667 -0.00002 0.00000 -0.00078 -0.00078 1.88589 A13 1.94040 0.00000 0.00000 0.00010 0.00010 1.94051 A14 1.86731 0.00001 0.00000 -0.00029 -0.00029 1.86702 A15 1.92136 -0.00000 0.00000 0.00065 0.00065 1.92201 A16 1.87534 0.00000 0.00000 0.00038 0.00038 1.87571 A17 2.18642 0.00001 0.00000 -0.00036 -0.00036 2.18606 A18 1.95094 -0.00001 0.00000 0.00023 0.00023 1.95117 A19 2.14511 0.00000 0.00000 0.00012 0.00012 2.14523 A20 1.90314 0.00002 0.00000 0.00015 0.00015 1.90329 A21 1.88880 0.00004 0.00000 0.00027 0.00027 1.88907 D1 -2.37749 -0.00000 0.00000 -0.01377 -0.01377 -2.39126 D2 -0.27959 0.00000 0.00000 -0.01261 -0.01261 -0.29220 D3 1.79341 0.00000 0.00000 -0.01393 -0.01393 1.77948 D4 0.78497 -0.00001 0.00000 -0.01251 -0.01251 0.77246 D5 2.88287 -0.00000 0.00000 -0.01136 -0.01136 2.87152 D6 -1.32731 -0.00000 0.00000 -0.01267 -0.01267 -1.33998 D7 3.13117 0.00000 0.00000 -0.00201 -0.00201 3.12916 D8 0.01012 -0.00000 0.00000 -0.00077 -0.00077 0.00935 D9 -1.03050 0.00003 0.00000 0.00964 0.00964 -1.02086 D10 3.11992 -0.00001 0.00000 0.00860 0.00860 3.12852 D11 1.03469 0.00001 0.00000 0.00947 0.00947 1.04416 D12 1.21660 -0.00000 0.00000 0.00022 0.00022 1.21681 D13 -3.00565 -0.00000 0.00000 -0.00070 -0.00070 -3.00636 D14 -0.95131 -0.00001 0.00000 -0.00066 -0.00066 -0.95197 D15 -2.92959 0.00001 0.00000 0.00221 0.00221 -2.92738 D16 -0.86866 0.00001 0.00000 0.00129 0.00129 -0.86737 D17 1.18568 -0.00000 0.00000 0.00134 0.00134 1.18702 D18 -0.82587 -0.00000 0.00000 0.00167 0.00167 -0.82420 D19 1.23506 -0.00000 0.00000 0.00075 0.00075 1.23581 D20 -2.99378 -0.00001 0.00000 0.00080 0.00080 -2.99299 D21 0.49748 -0.00000 0.00000 0.01118 0.01118 0.50866 D22 -2.68370 -0.00000 0.00000 0.01078 0.01078 -2.67292 D23 -1.57477 0.00001 0.00000 0.01238 0.01238 -1.56239 D24 1.52724 0.00001 0.00000 0.01198 0.01198 1.53921 D25 2.67582 0.00001 0.00000 0.01175 0.01175 2.68757 D26 -0.50536 0.00001 0.00000 0.01135 0.01135 -0.49401 D27 -3.08930 0.00000 0.00000 0.00050 0.00050 -3.08880 D28 0.01380 0.00001 0.00000 0.00010 0.00010 0.01390 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.026395 0.001800 NO RMS Displacement 0.007031 0.001200 NO Predicted change in Energy=-4.377434D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5273 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2055 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3409 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4187 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0951 -DE/DX = 0.0 ! ! R7 R(3,11) 0.9629 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.5058 -DE/DX = 0.0 ! ! R9 R(4,12) 1.092 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2077 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3431 -DE/DX = -0.0001 ! ! R13 R(7,14) 0.9691 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9693 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.0098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2525 -DE/DX = 0.0 ! ! A3 A(6,1,7) 123.7249 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.6189 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.1368 -DE/DX = 0.0 ! ! A6 A(1,2,10) 106.2944 -DE/DX = 0.0 ! ! A7 A(3,2,4) 107.7098 -DE/DX = 0.0 ! ! A8 A(3,2,10) 110.8951 -DE/DX = 0.0 ! ! A9 A(4,2,10) 109.1919 -DE/DX = 0.0 ! ! A10 A(2,3,11) 108.7555 -DE/DX = 0.0 ! ! A11 A(2,4,5) 112.7851 -DE/DX = 0.0 ! ! A12 A(2,4,12) 108.0538 -DE/DX = 0.0 ! ! A13 A(2,4,13) 111.1827 -DE/DX = 0.0 ! ! A14 A(5,4,12) 106.9724 -DE/DX = 0.0 ! ! A15 A(5,4,13) 110.1231 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.4705 -DE/DX = 0.0 ! ! A17 A(4,5,8) 125.2522 -DE/DX = 0.0 ! ! A18 A(4,5,9) 111.7937 -DE/DX = 0.0 ! ! A19 A(8,5,9) 122.9128 -DE/DX = 0.0 ! ! A20 A(1,7,14) 109.0502 -DE/DX = 0.0 ! ! A21 A(5,9,15) 108.236 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -137.009 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -16.7419 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 101.957 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 44.2587 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 164.5258 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -76.7754 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 179.2876 -DE/DX = 0.0 ! ! D8 D(6,1,7,14) 0.536 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) -58.4909 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) 179.2512 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 59.8259 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) 69.7184 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -172.2516 -DE/DX = 0.0 ! ! D14 D(1,2,4,13) -54.5439 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) -167.7264 -DE/DX = 0.0 ! ! D16 D(3,2,4,12) -49.6964 -DE/DX = 0.0 ! ! D17 D(3,2,4,13) 68.0113 -DE/DX = 0.0 ! ! D18 D(10,2,4,5) -47.2233 -DE/DX = 0.0 ! ! D19 D(10,2,4,12) 70.8068 -DE/DX = 0.0 ! ! D20 D(10,2,4,13) -171.4856 -DE/DX = 0.0 ! ! D21 D(2,4,5,8) 29.1441 -DE/DX = 0.0 ! ! D22 D(2,4,5,9) -153.147 -DE/DX = 0.0 ! ! D23 D(12,4,5,8) -89.5185 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) 88.1904 -DE/DX = 0.0 ! ! D25 D(13,4,5,8) 153.9864 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) -28.3047 -DE/DX = 0.0 ! ! D27 D(4,5,9,15) -176.9751 -DE/DX = 0.0 ! ! D28 D(8,5,9,15) 0.7964 -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 0.735089D+00 0.186841D+01 0.623235D+01 x -0.106267D+00 -0.270103D+00 -0.900967D+00 y 0.675109D+00 0.171595D+01 0.572381D+01 z -0.270725D+00 -0.688115D+00 -0.229531D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.794319D+02 0.117706D+02 0.130966D+02 aniso 0.202862D+02 0.300611D+01 0.334475D+01 xx 0.732845D+02 0.108596D+02 0.120830D+02 yx 0.482953D+00 0.715662D-01 0.796282D-01 yy 0.861330D+02 0.127636D+02 0.142014D+02 zx 0.315798D+01 0.467964D+00 0.520681D+00 zy -0.924497D+01 -0.136996D+01 -0.152429D+01 zz 0.788783D+02 0.116886D+02 0.130053D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02861197 -0.02376073 -0.08079140 6 2.82687498 -0.37258860 -0.31886986 8 3.84890305 -1.61300442 1.82719823 6 3.48833539 -1.93834987 -2.62848771 6 2.99669595 -0.56285581 -5.07025834 8 -1.53597224 -0.40217346 -1.74630370 8 -0.66139733 0.81326261 2.22576612 8 3.06785334 1.70176431 -5.34466977 8 2.54677386 -2.17027565 -6.98274794 1 3.62959942 1.52301010 -0.52789585 1 3.47697625 -0.62277341 3.30760703 1 5.50912346 -2.35157600 -2.56554463 1 2.49125595 -3.73534105 -2.61758655 1 -2.47806997 1.02998561 2.30511016 1 2.33391608 -1.19099620 -8.51588896 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.735089D+00 0.186841D+01 0.623235D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.735089D+00 0.186841D+01 0.623235D+01 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 0.794319D+02 0.117706D+02 0.130966D+02 aniso 0.202862D+02 0.300611D+01 0.334475D+01 xx 0.729749D+02 0.108138D+02 0.120319D+02 yx -0.242295D+01 -0.359045D+00 -0.399491D+00 yy 0.739783D+02 0.109625D+02 0.121974D+02 zx 0.235132D+01 0.348429D+00 0.387680D+00 zy 0.437364D+01 0.648107D+00 0.721116D+00 zz 0.913425D+02 0.135356D+02 0.150603D+02 ---------------------------------------------------------------------- 1\1\GINC-CH-RZEPA-IMAC1\Freq\RB3LYP\def2TZVPP\C4H6O5\HRZEPA\15-Dec-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq\\Title Card Required\\0,1\C,-0.0075090173,-0.0359108244,0.0294819 231\C,1.5165946504,0.0658061921,0.026967699\O,1.9486867122,1.413039505 6,0.1333752207\C,2.1183595664,-0.7048932552,1.1874453103\C,1.978335533 7,-2.1960208425,1.0324451282\O,-0.6461457128,-0.8459374368,0.653294020 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Elapsed time: 0 days 0 hours 28 minutes 47.0 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 15 11:04:37 2019.