Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261987/Gau-101200.inp" -scrdir="/scratch/webmo-1704971/261987/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 101202. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------ C7H5O2(-1) 4'-hydroxyacetophenone conjugate base (H2O) ------------------------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 C 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.41627 B2 1.41915 B3 1.36752 B4 1.45453 B5 1.37018 B6 1.08545 B7 1.25587 B8 1.08577 B9 1.08577 B10 1.43241 B11 1.23436 B12 1.11685 B13 1.08906 A1 117.16648 A2 121.62645 A3 122.45491 A4 122.24735 A5 121.15727 A6 122.86184 A7 116.56625 A8 120.6928 A9 120.18753 A10 128.0346 A11 113.36909 A12 118.0792 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4163 estimate D2E/DX2 ! ! R2 R(1,6) 1.3702 estimate D2E/DX2 ! ! R3 R(1,14) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4191 estimate D2E/DX2 ! ! R5 R(2,11) 1.4324 estimate D2E/DX2 ! ! R6 R(3,4) 1.3675 estimate D2E/DX2 ! ! R7 R(3,10) 1.0858 estimate D2E/DX2 ! ! R8 R(4,5) 1.4545 estimate D2E/DX2 ! ! R9 R(4,9) 1.0858 estimate D2E/DX2 ! ! R10 R(5,6) 1.4503 estimate D2E/DX2 ! ! R11 R(5,8) 1.2559 estimate D2E/DX2 ! ! R12 R(6,7) 1.0854 estimate D2E/DX2 ! ! R13 R(11,12) 1.2344 estimate D2E/DX2 ! ! R14 R(11,13) 1.1168 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.2473 estimate D2E/DX2 ! ! A2 A(2,1,14) 118.0792 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.6734 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1665 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.1875 estimate D2E/DX2 ! ! A6 A(3,2,11) 122.646 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.6265 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.6807 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.6928 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.4549 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.9788 estimate D2E/DX2 ! ! A12 A(5,4,9) 116.5662 estimate D2E/DX2 ! ! A13 A(4,5,6) 114.6118 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.5264 estimate D2E/DX2 ! ! A15 A(6,5,8) 122.8618 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.893 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.1573 estimate D2E/DX2 ! ! A18 A(5,6,7) 116.9497 estimate D2E/DX2 ! ! A19 A(2,11,12) 128.0346 estimate D2E/DX2 ! ! A20 A(2,11,13) 113.3691 estimate D2E/DX2 ! ! A21 A(12,11,13) 118.5963 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,11,12) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,11,13) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 0.000000 0.000000 1.416268 3 6 0 1.262593 0.000000 2.064219 4 6 0 2.432234 0.000000 1.355661 5 6 0 2.463910 0.000000 -0.098524 6 6 0 1.158837 0.000000 -0.731097 7 1 0 1.138187 0.000000 -1.816348 8 8 0 3.537244 0.000000 -0.750572 9 1 0 3.392562 0.000000 1.862287 10 1 0 1.272338 0.000000 3.149948 11 6 0 -1.238150 0.000000 2.136527 12 8 0 -1.406676 0.000000 3.359329 13 1 0 -2.136589 0.000000 1.473090 14 1 0 -0.960879 0.000000 -0.512613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416268 0.000000 3 C 2.419739 1.419148 0.000000 4 C 2.784525 2.432989 1.367521 0.000000 5 C 2.465879 2.892308 2.473989 1.454531 0.000000 6 C 1.370185 2.440098 2.797241 2.444606 1.450297 7 H 2.143499 3.427138 3.882560 3.425813 2.169898 8 O 3.615999 4.148166 3.618989 2.378500 1.255870 9 H 3.870089 3.421755 2.139520 1.085771 2.169603 10 H 3.397207 2.150463 1.085773 2.136545 3.460118 11 C 2.469365 1.432406 2.501787 3.752528 4.324431 12 O 3.641954 2.398797 2.966868 4.330348 5.190201 13 H 2.595189 2.137345 3.450199 4.570332 4.861539 14 H 1.089064 2.154964 3.403511 3.873456 3.449731 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 O 2.378486 2.625138 0.000000 9 H 3.422742 4.314459 2.616861 0.000000 10 H 3.882704 4.968107 4.510416 2.480609 0.000000 11 C 3.737488 4.612179 5.580297 4.638825 2.707318 12 O 4.828400 5.767492 6.429123 5.027308 2.687184 13 H 3.964628 4.641612 6.094017 5.542832 3.799031 14 H 2.130946 2.470992 4.504412 4.959092 4.289710 11 12 13 14 11 C 0.000000 12 O 1.234360 0.000000 13 H 1.116845 2.022541 0.000000 14 H 2.663611 3.897521 2.307664 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273677 0.373080 0.000000 2 6 0 -0.000000 0.992403 -0.000000 3 6 0 -1.134837 0.140273 -0.000000 4 6 0 -1.009093 -1.221455 -0.000000 5 6 0 0.284833 -1.885846 0.000000 6 6 0 1.424416 -0.988788 0.000000 7 1 0 2.409433 -1.444789 0.000000 8 8 0 0.401872 -3.136251 0.000000 9 1 0 -1.884655 -1.863553 -0.000000 10 1 0 -2.115516 0.606290 -0.000000 11 6 0 -0.106310 2.420859 -0.000000 12 8 0 -1.132304 3.107140 -0.000000 13 1 0 0.883213 2.938727 0.000000 14 1 0 2.154865 1.013055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479553 1.0093092 0.8438615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5642163134 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.273677 0.373080 0.000000 2 C 2 1.9255 1.100 -0.000000 0.992403 0.000000 3 C 3 1.9255 1.100 -1.134837 0.140273 -0.000000 4 C 4 1.9255 1.100 -1.009093 -1.221455 -0.000000 5 C 5 1.9255 1.100 0.284833 -1.885846 0.000000 6 C 6 1.9255 1.100 1.424416 -0.988788 0.000000 7 H 7 1.4430 1.100 2.409433 -1.444789 0.000000 8 O 8 1.7500 1.100 0.401872 -3.136251 -0.000000 9 H 9 1.4430 1.100 -1.884655 -1.863553 -0.000000 10 H 10 1.4430 1.100 -2.115516 0.606290 -0.000000 11 C 11 1.9255 1.100 -0.106310 2.420859 0.000000 12 O 12 1.7500 1.100 -1.132304 3.107140 -0.000000 13 H 13 1.4430 1.100 0.883213 2.938727 0.000000 14 H 14 1.4430 1.100 2.154865 1.013055 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.90D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5467500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 851 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-14 for 821 796. Error on total polarization charges = 0.02146 SCF Done: E(RB3LYP) = -420.474954633 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0040 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09601 -19.06241 -10.23690 -10.21851 -10.17290 Alpha occ. eigenvalues -- -10.17041 -10.15649 -10.15332 -10.15058 -1.01931 Alpha occ. eigenvalues -- -0.98719 -0.83708 -0.74172 -0.72839 -0.61714 Alpha occ. eigenvalues -- -0.59581 -0.55367 -0.49217 -0.46214 -0.44559 Alpha occ. eigenvalues -- -0.41901 -0.41308 -0.40929 -0.39703 -0.37331 Alpha occ. eigenvalues -- -0.37178 -0.33775 -0.31006 -0.25568 -0.24937 Alpha occ. eigenvalues -- -0.22968 -0.19339 Alpha virt. eigenvalues -- -0.04254 -0.00362 0.01049 0.02349 0.02669 Alpha virt. eigenvalues -- 0.03718 0.04297 0.04942 0.06026 0.07331 Alpha virt. eigenvalues -- 0.07616 0.07766 0.08162 0.08775 0.10485 Alpha virt. eigenvalues -- 0.12027 0.13070 0.13643 0.13987 0.13997 Alpha virt. eigenvalues -- 0.14699 0.16676 0.16724 0.16809 0.17948 Alpha virt. eigenvalues -- 0.18531 0.19998 0.20047 0.20738 0.21577 Alpha virt. eigenvalues -- 0.22170 0.22472 0.22983 0.24565 0.25167 Alpha virt. eigenvalues -- 0.25819 0.25886 0.26056 0.27480 0.28109 Alpha virt. eigenvalues -- 0.28691 0.29226 0.30952 0.31741 0.32759 Alpha virt. eigenvalues -- 0.33519 0.34853 0.37438 0.39716 0.40589 Alpha virt. eigenvalues -- 0.42331 0.46007 0.49095 0.49792 0.50572 Alpha virt. eigenvalues -- 0.52334 0.52565 0.52790 0.53787 0.54814 Alpha virt. eigenvalues -- 0.55011 0.58485 0.58620 0.59972 0.60599 Alpha virt. eigenvalues -- 0.60603 0.62894 0.64354 0.65270 0.65615 Alpha virt. eigenvalues -- 0.68778 0.69606 0.70078 0.71522 0.72992 Alpha virt. eigenvalues -- 0.74899 0.75163 0.77115 0.77879 0.78274 Alpha virt. eigenvalues -- 0.78724 0.79650 0.82798 0.83017 0.84053 Alpha virt. eigenvalues -- 0.85222 0.87777 0.88583 0.88644 0.91503 Alpha virt. eigenvalues -- 0.91582 0.96476 1.02453 1.04066 1.05160 Alpha virt. eigenvalues -- 1.06918 1.08202 1.11404 1.12772 1.13379 Alpha virt. eigenvalues -- 1.14636 1.16710 1.17902 1.21467 1.22048 Alpha virt. eigenvalues -- 1.23521 1.24227 1.24292 1.25243 1.28091 Alpha virt. eigenvalues -- 1.30749 1.34182 1.35556 1.35683 1.37289 Alpha virt. eigenvalues -- 1.39839 1.44803 1.47891 1.50098 1.51063 Alpha virt. eigenvalues -- 1.53546 1.57484 1.62525 1.63071 1.66372 Alpha virt. eigenvalues -- 1.67681 1.72103 1.72860 1.73709 1.77873 Alpha virt. eigenvalues -- 1.77955 1.80737 1.81324 1.84247 1.89973 Alpha virt. eigenvalues -- 1.93303 1.98542 1.99933 2.04667 2.08838 Alpha virt. eigenvalues -- 2.10480 2.17483 2.25356 2.31377 2.34129 Alpha virt. eigenvalues -- 2.39950 2.48565 2.50573 2.57412 2.60914 Alpha virt. eigenvalues -- 2.64718 2.67095 2.67320 2.70808 2.75062 Alpha virt. eigenvalues -- 2.75270 2.76435 2.77316 2.78008 2.86794 Alpha virt. eigenvalues -- 2.87061 2.88293 2.89974 2.93668 3.01488 Alpha virt. eigenvalues -- 3.09675 3.10207 3.11758 3.12389 3.15386 Alpha virt. eigenvalues -- 3.15585 3.16068 3.24789 3.30538 3.32574 Alpha virt. eigenvalues -- 3.34527 3.34825 3.36797 3.37140 3.39185 Alpha virt. eigenvalues -- 3.39324 3.41207 3.46480 3.46873 3.49083 Alpha virt. eigenvalues -- 3.49323 3.55795 3.56370 3.58464 3.59302 Alpha virt. eigenvalues -- 3.61349 3.62122 3.66296 3.66781 3.70062 Alpha virt. eigenvalues -- 3.70702 3.72811 3.76670 3.77386 3.79370 Alpha virt. eigenvalues -- 3.83424 3.90089 3.93110 3.95314 3.96329 Alpha virt. eigenvalues -- 4.04388 4.09212 4.11372 4.13992 4.19019 Alpha virt. eigenvalues -- 4.43013 4.54230 4.70761 4.73187 4.92689 Alpha virt. eigenvalues -- 5.05477 5.10890 5.16968 5.23904 5.44864 Alpha virt. eigenvalues -- 6.01854 6.05115 6.81220 6.85485 6.87546 Alpha virt. eigenvalues -- 6.91993 7.03364 7.07565 7.23764 7.25220 Alpha virt. eigenvalues -- 7.28980 7.31556 23.74428 23.97038 24.05634 Alpha virt. eigenvalues -- 24.06691 24.11960 24.14715 24.21983 50.01291 Alpha virt. eigenvalues -- 50.09567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.134288 -0.064432 0.206760 -0.262426 0.385643 -0.221447 2 C -0.064432 5.711675 0.364129 0.104847 -0.383785 -0.008069 3 C 0.206760 0.364129 6.552479 -0.634442 0.545573 -0.512709 4 C -0.262426 0.104847 -0.634442 6.696136 -0.187588 -0.209928 5 C 0.385643 -0.383785 0.545573 -0.187588 5.432179 -0.118896 6 C -0.221447 -0.008069 -0.512709 -0.209928 -0.118896 6.633188 7 H -0.052974 0.020452 -0.026415 0.047981 -0.105712 0.449778 8 O -0.062609 0.021571 -0.058277 -0.145743 0.429131 -0.149199 9 H -0.019633 0.033858 -0.079873 0.458249 -0.107702 0.047315 10 H 0.041323 -0.073424 0.408803 -0.025596 0.015077 -0.022689 11 C 0.044505 -0.145058 -0.231905 0.155107 -0.068295 0.089519 12 O 0.014009 0.021855 -0.169849 0.046490 -0.011509 0.027052 13 H 0.056114 -0.222788 -0.031194 0.000662 -0.001634 0.047637 14 H 0.385032 -0.085974 0.028333 -0.019952 0.008278 0.009829 7 8 9 10 11 12 1 C -0.052974 -0.062609 -0.019633 0.041323 0.044505 0.014009 2 C 0.020452 0.021571 0.033858 -0.073424 -0.145058 0.021855 3 C -0.026415 -0.058277 -0.079873 0.408803 -0.231905 -0.169849 4 C 0.047981 -0.145743 0.458249 -0.025596 0.155107 0.046490 5 C -0.105712 0.429131 -0.107702 0.015077 -0.068295 -0.011509 6 C 0.449778 -0.149199 0.047315 -0.022689 0.089519 0.027052 7 H 0.580897 0.011034 -0.000516 0.000125 0.001418 -0.000004 8 O 0.011034 8.688529 0.011257 -0.000985 0.005412 -0.000016 9 H -0.000516 0.011257 0.581113 -0.008573 0.000825 0.000151 10 H 0.000125 -0.000985 -0.008573 0.572591 -0.012348 0.005087 11 C 0.001418 0.005412 0.000825 -0.012348 5.293927 0.320372 12 O -0.000004 -0.000016 0.000151 0.005087 0.320372 8.413112 13 H 0.000012 -0.000010 0.000038 -0.000057 0.488449 -0.078829 14 H -0.008353 -0.000957 0.000123 -0.000568 0.000138 0.000432 13 14 1 C 0.056114 0.385032 2 C -0.222788 -0.085974 3 C -0.031194 0.028333 4 C 0.000662 -0.019952 5 C -0.001634 0.008278 6 C 0.047637 0.009829 7 H 0.000012 -0.008353 8 O -0.000010 -0.000957 9 H 0.000038 0.000123 10 H -0.000057 -0.000568 11 C 0.488449 0.000138 12 O -0.078829 0.000432 13 H 0.658278 0.008925 14 H 0.008925 0.580078 Mulliken charges: 1 1 C -0.584153 2 C 0.705144 3 C -0.361412 4 C -0.023797 5 C 0.169240 6 C -0.061379 7 H 0.082277 8 O -0.749138 9 H 0.083365 10 H 0.101237 11 C 0.057935 12 O -0.588353 13 H 0.074398 14 H 0.094635 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.489518 2 C 0.705144 3 C -0.260175 4 C 0.059568 5 C 0.169240 6 C 0.020898 8 O -0.749138 11 C 0.132333 12 O -0.588353 Electronic spatial extent (au): = 1292.5594 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8159 Y= 3.3601 Z= 0.0000 Tot= 3.8194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1704 YY= -103.4545 ZZ= -57.2604 XY= 14.1633 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.1246 YY= -31.1594 ZZ= 15.0347 XY= 14.1633 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6654 YYY= 39.8216 ZZZ= 0.0000 XYY= 19.3311 XXY= -7.3752 XXZ= 0.0000 XZZ= -1.5714 YZZ= 2.7679 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.3373 YYYY= -1874.4549 ZZZZ= -68.3506 XXXY= 109.7960 XXXZ= -0.0000 YYYX= 243.5105 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -321.3543 XXZZ= -85.3935 YYZZ= -228.9594 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 29.8600 N-N= 3.855642163134D+02 E-N=-1.764903024148D+03 KE= 4.187986105464D+02 Symmetry A' KE= 4.045881434062D+02 Symmetry A" KE= 1.421046714018D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004121485 0.000000000 0.000653853 2 6 0.004791567 0.000000000 0.000138887 3 6 -0.002952358 0.000000000 0.001029475 4 6 0.003501755 0.000000000 -0.003490070 5 6 -0.016273818 -0.000000000 0.009252653 6 6 0.005611722 -0.000000000 -0.000154463 7 1 -0.001155646 -0.000000000 0.000155900 8 8 0.009962338 0.000000000 -0.005929360 9 1 -0.000442686 -0.000000000 0.000927154 10 1 0.001403571 -0.000000000 -0.000289293 11 6 -0.005623369 0.000000000 -0.008335468 12 8 0.001649409 -0.000000000 0.003525202 13 1 0.002502500 -0.000000000 0.002429240 14 1 0.001146498 0.000000000 0.000086289 ------------------------------------------------------------------- Cartesian Forces: Max 0.016273818 RMS 0.004155277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011592855 RMS 0.001908596 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 --- 0.01395 0.01570 0.01660 0.01660 0.01810 Eigenvalues --- 0.01879 0.01935 0.02086 0.02108 0.02233 Eigenvalues --- 0.02254 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22906 0.24000 Eigenvalues --- 0.25000 0.25000 0.31886 0.34921 0.35306 Eigenvalues --- 0.35306 0.35344 0.36363 0.37168 0.40645 Eigenvalues --- 0.41538 0.42024 0.48284 0.51218 0.81105 Eigenvalues --- 0.89294 RFO step: Lambda=-5.11481382D-04 EMin= 1.39530012D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00549677 RMS(Int)= 0.00002858 Iteration 2 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 ClnCor: largest displacement from symmetrization is 2.52D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67636 -0.00122 0.00000 -0.00271 -0.00271 2.67365 R2 2.58927 0.00041 0.00000 0.00078 0.00078 2.59006 R3 2.05803 -0.00105 0.00000 -0.00301 -0.00301 2.05502 R4 2.68180 -0.00052 0.00000 -0.00108 -0.00108 2.68072 R5 2.70686 0.00007 0.00000 0.00018 0.00018 2.70704 R6 2.58424 0.00021 0.00000 0.00043 0.00043 2.58467 R7 2.05181 -0.00027 0.00000 -0.00078 -0.00078 2.05104 R8 2.74866 -0.00291 0.00000 -0.00786 -0.00786 2.74081 R9 2.05181 0.00004 0.00000 0.00012 0.00012 2.05193 R10 2.74066 -0.00310 0.00000 -0.00827 -0.00827 2.73240 R11 2.37325 0.01159 0.00000 0.01428 0.01428 2.38754 R12 2.05120 -0.00014 0.00000 -0.00038 -0.00038 2.05082 R13 2.33260 0.00326 0.00000 0.00365 0.00365 2.33625 R14 2.11053 -0.00345 0.00000 -0.01080 -0.01080 2.09974 A1 2.13362 -0.00148 0.00000 -0.00609 -0.00609 2.12753 A2 2.06087 0.00122 0.00000 0.00607 0.00607 2.06694 A3 2.08870 0.00025 0.00000 0.00002 0.00002 2.08872 A4 2.04494 0.00149 0.00000 0.00679 0.00678 2.05172 A5 2.09767 -0.00163 0.00000 -0.00694 -0.00694 2.09073 A6 2.14058 0.00014 0.00000 0.00016 0.00016 2.14074 A7 2.12278 -0.00074 0.00000 -0.00264 -0.00264 2.12014 A8 2.05392 0.00180 0.00000 0.01025 0.01025 2.06417 A9 2.10649 -0.00106 0.00000 -0.00762 -0.00761 2.09887 A10 2.13724 -0.00133 0.00000 -0.00588 -0.00587 2.13137 A11 2.11148 -0.00040 0.00000 -0.00369 -0.00369 2.10779 A12 2.03446 0.00173 0.00000 0.00957 0.00957 2.04403 A13 2.00035 0.00255 0.00000 0.01000 0.01000 2.01036 A14 2.13849 -0.00141 0.00000 -0.00555 -0.00556 2.13293 A15 2.14434 -0.00114 0.00000 -0.00444 -0.00445 2.13990 A16 2.12743 -0.00049 0.00000 -0.00218 -0.00218 2.12526 A17 2.11459 -0.00093 0.00000 -0.00624 -0.00625 2.10835 A18 2.04116 0.00142 0.00000 0.00843 0.00842 2.04958 A19 2.23463 -0.00360 0.00000 -0.01631 -0.01631 2.21831 A20 1.97866 0.00228 0.00000 0.01118 0.01118 1.98984 A21 2.06990 0.00131 0.00000 0.00513 0.00513 2.07503 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011593 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.026730 0.001800 NO RMS Displacement 0.005504 0.001200 NO Predicted change in Energy=-2.561664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002869 0.000000 -0.002017 2 6 0 0.001704 -0.000000 1.412809 3 6 0 1.261483 -0.000000 2.064973 4 6 0 2.431962 -0.000000 1.357362 5 6 0 2.456348 0.000000 -0.092805 6 6 0 1.158407 0.000000 -0.730016 7 1 0 1.134088 0.000000 -1.814989 8 8 0 3.536530 0.000000 -0.748138 9 1 0 3.390006 -0.000000 1.868430 10 1 0 1.278501 -0.000000 3.150201 11 6 0 -1.239192 -0.000000 2.128523 12 8 0 -1.392531 -0.000000 3.355267 13 1 0 -2.137943 -0.000000 1.475177 14 1 0 -0.960883 0.000000 -0.516603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414834 0.000000 3 C 2.423022 1.418577 0.000000 4 C 2.788604 2.430891 1.367749 0.000000 5 C 2.460892 2.879610 2.466518 1.450372 0.000000 6 C 1.370600 2.435090 2.796890 2.445218 1.445921 7 H 2.139984 3.420668 3.882053 3.427577 2.171241 8 O 3.617186 4.143029 3.617932 2.377646 1.263430 9 H 3.874296 3.418798 2.137578 1.085835 2.172132 10 H 3.402704 2.156094 1.085362 2.131841 3.450277 11 C 2.463269 1.432504 2.501482 3.751275 4.311764 12 O 3.633528 2.391032 2.951042 4.314902 5.167502 13 H 2.596275 2.140555 3.450211 4.571424 4.854490 14 H 1.087469 2.156201 3.406383 3.875970 3.443410 6 7 8 9 10 6 C 0.000000 7 H 1.085245 0.000000 8 O 2.378192 2.628669 0.000000 9 H 3.425194 4.319344 2.620667 0.000000 10 H 3.882076 4.967290 4.505080 2.470100 0.000000 11 C 3.730915 4.602579 5.575185 4.636498 2.717094 12 O 4.816309 5.754594 6.413547 5.008328 2.678892 13 H 3.965955 4.640191 6.094487 5.541919 3.804970 14 H 2.130008 2.464692 4.503369 4.961715 4.296544 11 12 13 14 11 C 0.000000 12 O 1.236291 0.000000 13 H 1.111132 2.022469 0.000000 14 H 2.659727 3.895857 2.313581 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275713 0.378292 -0.000000 2 6 0 0.000000 0.990102 -0.000000 3 6 0 -1.135550 0.139875 -0.000000 4 6 0 -1.008064 -1.221919 0.000000 5 6 0 0.286859 -1.875184 0.000000 6 6 0 1.425561 -0.984092 0.000000 7 1 0 2.412913 -1.434526 0.000000 8 8 0 0.406590 -3.132927 0.000000 9 1 0 -1.885233 -1.861928 0.000000 10 1 0 -2.119955 0.596994 -0.000000 11 6 0 -0.104126 2.418816 -0.000000 12 8 0 -1.141770 3.090911 -0.000000 13 1 0 0.875320 2.943507 -0.000000 14 1 0 2.156037 1.016743 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1301763 1.0142951 0.8468609 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.8217610836 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.275713 0.378292 0.000000 2 C 2 1.9255 1.100 -0.000000 0.990102 0.000000 3 C 3 1.9255 1.100 -1.135550 0.139875 -0.000000 4 C 4 1.9255 1.100 -1.008064 -1.221919 -0.000000 5 C 5 1.9255 1.100 0.286859 -1.875184 0.000000 6 C 6 1.9255 1.100 1.425561 -0.984092 0.000000 7 H 7 1.4430 1.100 2.412913 -1.434526 -0.000000 8 O 8 1.7500 1.100 0.406590 -3.132927 0.000000 9 H 9 1.4430 1.100 -1.885233 -1.861928 0.000000 10 H 10 1.4430 1.100 -2.119955 0.596994 -0.000000 11 C 11 1.9255 1.100 -0.104126 2.418816 -0.000000 12 O 12 1.7500 1.100 -1.141770 3.090911 -0.000000 13 H 13 1.4430 1.100 0.875320 2.943507 -0.000000 14 H 14 1.4430 1.100 2.156037 1.016743 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.88D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261987/Gau-101202.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001107 Ang= -0.13 deg. Initial guess 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") 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5475603. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 854 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1102 625. Error on total polarization charges = 0.02145 SCF Done: E(RB3LYP) = -420.475284959 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001331267 -0.000000000 0.000762005 2 6 0.001829296 0.000000000 -0.000135541 3 6 -0.001990449 0.000000000 0.000586534 4 6 0.001703376 0.000000000 -0.002225805 5 6 -0.006778141 0.000000000 0.003763654 6 6 0.003145321 -0.000000000 -0.000448207 7 1 -0.000234065 0.000000000 0.000118045 8 8 0.004410677 0.000000000 -0.002721772 9 1 -0.000331366 -0.000000000 0.000134177 10 1 0.000212504 0.000000000 -0.000195962 11 6 -0.001151535 0.000000000 -0.002022264 12 8 -0.000268185 0.000000000 0.001486306 13 1 0.000554488 -0.000000000 0.000851489 14 1 0.000229345 -0.000000000 0.000047342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778141 RMS 0.001718302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005182711 RMS 0.000809814 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-04 DEPred=-2.56D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.0454D-01 1.2163D-01 Trust test= 1.29D+00 RLast= 4.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01395 0.01568 0.01660 0.01660 0.01810 Eigenvalues --- 0.01875 0.01933 0.02084 0.02105 0.02232 Eigenvalues --- 0.02252 0.14948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16136 0.21840 0.22451 0.22972 0.23386 Eigenvalues --- 0.24997 0.25079 0.30167 0.34424 0.35190 Eigenvalues --- 0.35323 0.35350 0.35352 0.37113 0.40882 Eigenvalues --- 0.41047 0.42385 0.48267 0.51717 0.68031 Eigenvalues --- 0.88891 RFO step: Lambda=-5.31782992D-05 EMin= 1.39531624D-02 Quartic linear search produced a step of 0.39350. Iteration 1 RMS(Cart)= 0.00198623 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 ClnCor: largest displacement from symmetrization is 1.52D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67365 -0.00014 -0.00107 0.00044 -0.00063 2.67302 R2 2.59006 0.00122 0.00031 0.00314 0.00345 2.59351 R3 2.05502 -0.00023 -0.00119 -0.00001 -0.00120 2.05382 R4 2.68072 -0.00092 -0.00042 -0.00262 -0.00304 2.67768 R5 2.70704 0.00091 0.00007 0.00306 0.00313 2.71017 R6 2.58467 0.00113 0.00017 0.00291 0.00308 2.58775 R7 2.05104 -0.00019 -0.00031 -0.00052 -0.00083 2.05021 R8 2.74081 -0.00140 -0.00309 -0.00296 -0.00605 2.73475 R9 2.05193 -0.00023 0.00005 -0.00093 -0.00089 2.05104 R10 2.73240 -0.00185 -0.00325 -0.00437 -0.00762 2.72477 R11 2.38754 0.00518 0.00562 0.00473 0.01035 2.39789 R12 2.05082 -0.00011 -0.00015 -0.00034 -0.00049 2.05033 R13 2.33625 0.00150 0.00144 0.00128 0.00271 2.33896 R14 2.09974 -0.00094 -0.00425 -0.00090 -0.00515 2.09458 A1 2.12753 -0.00011 -0.00240 0.00149 -0.00091 2.12661 A2 2.06694 0.00013 0.00239 -0.00098 0.00141 2.06835 A3 2.08872 -0.00002 0.00001 -0.00050 -0.00050 2.08822 A4 2.05172 -0.00006 0.00267 -0.00194 0.00072 2.05244 A5 2.09073 0.00003 -0.00273 0.00204 -0.00069 2.09004 A6 2.14074 0.00003 0.00006 -0.00010 -0.00003 2.14070 A7 2.12014 -0.00018 -0.00104 -0.00019 -0.00123 2.11892 A8 2.06417 0.00030 0.00403 -0.00078 0.00325 2.06742 A9 2.09887 -0.00012 -0.00300 0.00097 -0.00203 2.09685 A10 2.13137 -0.00003 -0.00231 0.00136 -0.00095 2.13042 A11 2.10779 -0.00028 -0.00145 -0.00122 -0.00267 2.10512 A12 2.04403 0.00031 0.00376 -0.00014 0.00362 2.04765 A13 2.01036 0.00059 0.00394 0.00003 0.00397 2.01433 A14 2.13293 -0.00027 -0.00219 0.00032 -0.00187 2.13107 A15 2.13990 -0.00033 -0.00175 -0.00035 -0.00210 2.13779 A16 2.12526 -0.00022 -0.00086 -0.00076 -0.00161 2.12365 A17 2.10835 -0.00012 -0.00246 0.00060 -0.00186 2.10649 A18 2.04958 0.00034 0.00331 0.00016 0.00347 2.05305 A19 2.21831 -0.00010 -0.00642 0.00424 -0.00217 2.21614 A20 1.98984 0.00042 0.00440 0.00020 0.00459 1.99444 A21 2.07503 -0.00032 0.00202 -0.00444 -0.00242 2.07261 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005183 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.008550 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-5.620678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002504 0.000000 -0.002252 2 6 0 0.002079 -0.000000 1.412242 3 6 0 1.259960 -0.000000 2.064567 4 6 0 2.431471 -0.000000 1.355515 5 6 0 2.453695 0.000000 -0.091484 6 6 0 1.160977 0.000000 -0.730170 7 1 0 1.135626 0.000000 -1.814860 8 8 0 3.538829 0.000000 -0.749212 9 1 0 3.387994 -0.000000 1.868431 10 1 0 1.279722 -0.000000 3.149310 11 6 0 -1.240741 -0.000000 2.127933 12 8 0 -1.392428 -0.000000 3.356329 13 1 0 -2.139829 0.000000 1.479701 14 1 0 -0.959240 0.000000 -0.517877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414502 0.000000 3 C 2.421891 1.416966 0.000000 4 C 2.787072 2.430055 1.369377 0.000000 5 C 2.457819 2.876041 2.464459 1.447169 0.000000 6 C 1.372426 2.435771 2.796489 2.442179 1.441887 7 H 2.140301 3.420398 3.881419 3.424980 2.169638 8 O 3.619253 4.144935 3.620855 2.378259 1.268906 9 H 3.872329 3.416508 2.137053 1.085366 2.171216 10 H 3.402418 2.156334 1.084923 2.131720 3.446876 11 C 2.463924 1.434160 2.501504 3.752569 4.309834 12 O 3.634825 2.392513 2.950222 4.315722 5.165275 13 H 2.600835 2.142970 3.449730 4.572987 4.854800 14 H 1.086836 2.156269 3.404977 3.873825 3.439468 6 7 8 9 10 6 C 0.000000 7 H 1.084986 0.000000 8 O 2.377928 2.628876 0.000000 9 H 3.422328 4.317383 2.621985 0.000000 10 H 3.881297 4.966261 4.505778 2.466873 0.000000 11 C 3.733230 4.603557 5.578732 4.636003 2.719549 12 O 4.818646 5.756062 6.416600 5.006623 2.680157 13 H 3.972261 4.645723 6.100427 5.541474 3.805381 14 H 2.130820 2.463865 4.504015 4.959124 4.296652 11 12 13 14 11 C 0.000000 12 O 1.237726 0.000000 13 H 1.108406 2.019985 0.000000 14 H 2.660743 3.898349 2.320368 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275533 0.378219 0.000000 2 6 0 -0.000000 0.989637 0.000000 3 6 0 -1.134710 0.140976 0.000000 4 6 0 -1.006121 -1.222350 -0.000000 5 6 0 0.287011 -1.872048 -0.000000 6 6 0 1.424602 -0.986088 -0.000000 7 1 0 2.412233 -1.435286 -0.000000 8 8 0 0.406979 -3.135270 -0.000000 9 1 0 -1.884173 -1.860349 -0.000000 10 1 0 -2.119958 0.595230 0.000000 11 6 0 -0.103535 2.420054 0.000000 12 8 0 -1.143511 3.091185 0.000000 13 1 0 0.871355 2.947457 0.000000 14 1 0 2.156117 1.015232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1360385 1.0136486 0.8465696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.7662708731 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.275533 0.378219 0.000000 2 C 2 1.9255 1.100 -0.000000 0.989637 0.000000 3 C 3 1.9255 1.100 -1.134710 0.140976 0.000000 4 C 4 1.9255 1.100 -1.006121 -1.222350 -0.000000 5 C 5 1.9255 1.100 0.287011 -1.872048 -0.000000 6 C 6 1.9255 1.100 1.424602 -0.986088 -0.000000 7 H 7 1.4430 1.100 2.412233 -1.435286 -0.000000 8 O 8 1.7500 1.100 0.406979 -3.135270 -0.000000 9 H 9 1.4430 1.100 -1.884173 -1.860349 -0.000000 10 H 10 1.4430 1.100 -2.119958 0.595230 -0.000000 11 C 11 1.9255 1.100 -0.103535 2.420054 0.000000 12 O 12 1.7500 1.100 -1.143511 3.091185 0.000000 13 H 13 1.4430 1.100 0.871355 2.947457 0.000000 14 H 14 1.4430 1.100 2.156117 1.015232 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.87D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261987/Gau-101202.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000060 Ang= -0.01 deg. Initial guess 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 901 307. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 951 224. Error on total polarization charges = 0.02146 SCF Done: E(RB3LYP) = -420.475343117 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002152 -0.000000000 0.000137727 2 6 0.000062692 -0.000000000 -0.000123488 3 6 -0.000138948 -0.000000000 0.000084367 4 6 0.000186342 -0.000000000 -0.000365016 5 6 -0.000635203 0.000000000 0.000503848 6 6 0.000143198 0.000000000 -0.000018414 7 1 -0.000054074 -0.000000000 0.000022899 8 8 0.000498654 -0.000000000 -0.000300370 9 1 -0.000002258 0.000000000 0.000015926 10 1 -0.000020793 0.000000000 0.000039313 11 6 0.000237320 -0.000000000 0.000779371 12 8 0.000063975 0.000000000 -0.000484442 13 1 -0.000230090 0.000000000 -0.000233772 14 1 -0.000108663 0.000000000 -0.000057951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779371 RMS 0.000233022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582125 RMS 0.000115185 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.82D-05 DEPred=-5.62D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9594D-02 Trust test= 1.03D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01395 0.01568 0.01660 0.01660 0.01810 Eigenvalues --- 0.01874 0.01932 0.02083 0.02105 0.02232 Eigenvalues --- 0.02251 0.15059 0.16000 0.16000 0.16037 Eigenvalues --- 0.16126 0.21903 0.22486 0.22949 0.23138 Eigenvalues --- 0.25002 0.25067 0.31052 0.33848 0.35076 Eigenvalues --- 0.35318 0.35340 0.35352 0.37155 0.40761 Eigenvalues --- 0.40947 0.42427 0.48295 0.51240 0.65523 Eigenvalues --- 0.90045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71417401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04882 -0.04882 Iteration 1 RMS(Cart)= 0.00024823 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.01D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67302 -0.00009 -0.00003 -0.00021 -0.00024 2.67278 R2 2.59351 0.00003 0.00017 -0.00003 0.00014 2.59365 R3 2.05382 0.00012 -0.00006 0.00038 0.00032 2.05414 R4 2.67768 -0.00005 -0.00015 -0.00003 -0.00018 2.67750 R5 2.71017 -0.00003 0.00015 -0.00016 -0.00001 2.71016 R6 2.58775 0.00016 0.00015 0.00025 0.00040 2.58815 R7 2.05021 0.00004 -0.00004 0.00014 0.00010 2.05031 R8 2.73475 -0.00021 -0.00030 -0.00049 -0.00079 2.73397 R9 2.05104 0.00001 -0.00004 0.00005 0.00000 2.05105 R10 2.72477 -0.00005 -0.00037 -0.00001 -0.00038 2.72439 R11 2.39789 0.00058 0.00051 0.00058 0.00108 2.39897 R12 2.05033 -0.00002 -0.00002 -0.00006 -0.00008 2.05024 R13 2.33896 -0.00050 0.00013 -0.00063 -0.00050 2.33847 R14 2.09458 0.00033 -0.00025 0.00116 0.00091 2.09549 A1 2.12661 -0.00004 -0.00004 -0.00021 -0.00026 2.12636 A2 2.06835 0.00003 0.00007 0.00016 0.00023 2.06858 A3 2.08822 0.00001 -0.00002 0.00005 0.00002 2.08825 A4 2.05244 0.00005 0.00004 0.00025 0.00029 2.05273 A5 2.09004 -0.00003 -0.00003 -0.00017 -0.00020 2.08984 A6 2.14070 -0.00002 -0.00000 -0.00008 -0.00008 2.14062 A7 2.11892 -0.00005 -0.00006 -0.00016 -0.00022 2.11870 A8 2.06742 -0.00001 0.00016 -0.00015 0.00001 2.06743 A9 2.09685 0.00006 -0.00010 0.00030 0.00021 2.09705 A10 2.13042 -0.00002 -0.00005 -0.00008 -0.00013 2.13029 A11 2.10512 -0.00002 -0.00013 -0.00010 -0.00023 2.10488 A12 2.04765 0.00004 0.00018 0.00018 0.00036 2.04801 A13 2.01433 0.00005 0.00019 0.00018 0.00037 2.01470 A14 2.13107 -0.00005 -0.00009 -0.00018 -0.00027 2.13080 A15 2.13779 -0.00001 -0.00010 -0.00000 -0.00010 2.13769 A16 2.12365 0.00000 -0.00008 0.00002 -0.00006 2.12359 A17 2.10649 -0.00005 -0.00009 -0.00027 -0.00036 2.10612 A18 2.05305 0.00004 0.00017 0.00025 0.00042 2.05347 A19 2.21614 0.00006 -0.00011 0.00022 0.00012 2.21626 A20 1.99444 -0.00010 0.00022 -0.00063 -0.00040 1.99404 A21 2.07261 0.00004 -0.00012 0.00040 0.00028 2.07289 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-8.570911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002612 0.000000 -0.002090 2 6 0 0.002260 0.000000 1.412276 3 6 0 1.260004 -0.000000 2.064659 4 6 0 2.431602 -0.000000 1.355336 5 6 0 2.453436 0.000000 -0.091252 6 6 0 1.160968 0.000000 -0.729987 7 1 0 1.135280 0.000000 -1.814625 8 8 0 3.539062 0.000000 -0.749273 9 1 0 3.388076 -0.000000 1.868345 10 1 0 1.279693 -0.000000 3.149456 11 6 0 -1.240554 -0.000000 2.127968 12 8 0 -1.392350 -0.000000 3.356085 13 1 0 -2.139773 0.000000 1.479096 14 1 0 -0.959482 0.000000 -0.517821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414375 0.000000 3 C 2.421911 1.416871 0.000000 4 C 2.787113 2.430009 1.369591 0.000000 5 C 2.457666 2.875563 2.464190 1.446752 0.000000 6 C 1.372498 2.435549 2.796401 2.441942 1.441685 7 H 2.140112 3.420033 3.881289 3.424778 2.169689 8 O 3.619632 4.145029 3.621094 2.378203 1.269479 9 H 3.872376 3.416394 2.137108 1.085367 2.171076 10 H 3.402433 2.156300 1.084975 2.132079 3.446717 11 C 2.463666 1.434155 2.501360 3.752557 4.309350 12 O 3.634380 2.392348 2.950044 4.315739 5.164707 13 H 2.600264 2.143075 3.449836 4.573050 4.854231 14 H 1.087004 2.156437 3.405191 3.874037 3.439472 6 7 8 9 10 6 C 0.000000 7 H 1.084942 0.000000 8 O 2.378172 2.629286 0.000000 9 H 3.422183 4.317332 2.621969 0.000000 10 H 3.881260 4.966181 4.506089 2.467088 0.000000 11 C 3.732990 4.603111 5.578821 4.635906 2.719390 12 O 4.818238 5.755446 6.416602 5.006580 2.680020 13 H 3.971768 4.644843 6.100393 5.541537 3.805634 14 H 2.131038 2.463681 4.504494 4.959339 4.296839 11 12 13 14 11 C 0.000000 12 O 1.237462 0.000000 13 H 1.108887 2.020329 0.000000 14 H 2.660677 3.898015 2.319648 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275495 0.378323 0.000000 2 6 0 0.000000 0.989527 -0.000000 3 6 0 -1.134771 0.141106 -0.000000 4 6 0 -1.006085 -1.222426 0.000000 5 6 0 0.286795 -1.871698 0.000000 6 6 0 1.424393 -0.986075 0.000000 7 1 0 2.412088 -1.435026 0.000000 8 8 0 0.406712 -3.135501 0.000000 9 1 0 -1.884251 -1.860271 0.000000 10 1 0 -2.119999 0.595527 -0.000000 11 6 0 -0.103424 2.419948 -0.000000 12 8 0 -1.143047 3.091138 -0.000000 13 1 0 0.872141 2.947112 -0.000000 14 1 0 2.156283 1.015339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1363803 1.0137024 0.8466164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.7717069205 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.275495 0.378323 -0.000000 2 C 2 1.9255 1.100 0.000000 0.989527 -0.000000 3 C 3 1.9255 1.100 -1.134771 0.141106 -0.000000 4 C 4 1.9255 1.100 -1.006085 -1.222426 -0.000000 5 C 5 1.9255 1.100 0.286795 -1.871698 0.000000 6 C 6 1.9255 1.100 1.424393 -0.986075 0.000000 7 H 7 1.4430 1.100 2.412088 -1.435026 0.000000 8 O 8 1.7500 1.100 0.406712 -3.135501 0.000000 9 H 9 1.4430 1.100 -1.884251 -1.860271 -0.000000 10 H 10 1.4430 1.100 -2.119999 0.595527 -0.000000 11 C 11 1.9255 1.100 -0.103424 2.419948 -0.000000 12 O 12 1.7500 1.100 -1.143047 3.091138 -0.000000 13 H 13 1.4430 1.100 0.872141 2.947112 -0.000000 14 H 14 1.4430 1.100 2.156283 1.015339 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.87D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261987/Gau-101202.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000040 Ang= 0.00 deg. Initial guess 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1220 1018. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 848 341. Error on total polarization charges = 0.02146 SCF Done: E(RB3LYP) = -420.475344121 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000006025 0.000000000 0.000024076 2 6 0.000025360 0.000000000 -0.000073343 3 6 -0.000000987 -0.000000000 0.000014749 4 6 0.000022336 -0.000000000 -0.000074921 5 6 -0.000095985 -0.000000000 0.000101378 6 6 0.000009305 -0.000000000 -0.000020758 7 1 -0.000012793 0.000000000 -0.000002510 8 8 0.000069356 -0.000000000 -0.000070581 9 1 0.000002308 -0.000000000 -0.000009013 10 1 -0.000007431 0.000000000 -0.000002750 11 6 0.000019933 -0.000000000 0.000411707 12 8 0.000021650 0.000000000 -0.000244610 13 1 -0.000049816 -0.000000000 -0.000061402 14 1 -0.000009260 -0.000000000 0.000007978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411707 RMS 0.000081605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253810 RMS 0.000038866 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-06 DEPred=-8.57D-07 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-03 DXNew= 5.0454D-01 6.5197D-03 Trust test= 1.17D+00 RLast= 2.17D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01395 0.01568 0.01660 0.01660 0.01810 Eigenvalues --- 0.01873 0.01931 0.02083 0.02105 0.02232 Eigenvalues --- 0.02251 0.15195 0.15412 0.16000 0.16015 Eigenvalues --- 0.16091 0.21874 0.21930 0.22627 0.23593 Eigenvalues --- 0.25012 0.25333 0.29973 0.31609 0.35091 Eigenvalues --- 0.35322 0.35349 0.35385 0.37108 0.40273 Eigenvalues --- 0.41561 0.42891 0.48274 0.50693 0.64043 Eigenvalues --- 0.82854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27020077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37319 -0.38733 0.01414 Iteration 1 RMS(Cart)= 0.00010625 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.42D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67278 -0.00001 -0.00008 0.00003 -0.00005 2.67273 R2 2.59365 0.00001 0.00000 0.00003 0.00003 2.59368 R3 2.05414 0.00000 0.00014 -0.00012 0.00002 2.05416 R4 2.67750 -0.00001 -0.00002 -0.00002 -0.00004 2.67746 R5 2.71016 0.00006 -0.00005 0.00025 0.00020 2.71036 R6 2.58815 0.00003 0.00011 -0.00002 0.00009 2.58824 R7 2.05031 -0.00000 0.00005 -0.00005 -0.00000 2.05031 R8 2.73397 -0.00004 -0.00021 -0.00001 -0.00022 2.73375 R9 2.05105 -0.00000 0.00001 -0.00001 -0.00000 2.05105 R10 2.72439 -0.00001 -0.00003 -0.00004 -0.00007 2.72432 R11 2.39897 0.00010 0.00026 0.00000 0.00026 2.39923 R12 2.05024 0.00000 -0.00002 0.00002 -0.00000 2.05024 R13 2.33847 -0.00025 -0.00022 -0.00017 -0.00040 2.33807 R14 2.09549 0.00009 0.00041 -0.00003 0.00038 2.09587 A1 2.12636 0.00001 -0.00008 0.00009 0.00000 2.12636 A2 2.06858 -0.00000 0.00007 -0.00006 0.00000 2.06858 A3 2.08825 -0.00000 0.00002 -0.00002 -0.00000 2.08824 A4 2.05273 -0.00000 0.00010 -0.00008 0.00002 2.05275 A5 2.08984 0.00001 -0.00007 0.00011 0.00004 2.08988 A6 2.14062 -0.00001 -0.00003 -0.00003 -0.00006 2.14056 A7 2.11870 -0.00000 -0.00006 0.00003 -0.00004 2.11866 A8 2.06743 -0.00002 -0.00004 -0.00007 -0.00011 2.06733 A9 2.09705 0.00002 0.00011 0.00004 0.00015 2.09720 A10 2.13029 0.00000 -0.00003 0.00002 -0.00002 2.13028 A11 2.10488 -0.00000 -0.00005 -0.00001 -0.00006 2.10482 A12 2.04801 0.00000 0.00008 -0.00001 0.00007 2.04808 A13 2.01470 0.00001 0.00008 0.00001 0.00010 2.01480 A14 2.13080 0.00001 -0.00007 0.00008 0.00001 2.13081 A15 2.13769 -0.00002 -0.00001 -0.00010 -0.00011 2.13758 A16 2.12359 -0.00001 0.00000 -0.00006 -0.00006 2.12353 A17 2.10612 0.00000 -0.00011 0.00009 -0.00002 2.10611 A18 2.05347 0.00000 0.00011 -0.00003 0.00008 2.05355 A19 2.21626 0.00005 0.00007 0.00020 0.00028 2.21653 A20 1.99404 -0.00006 -0.00021 -0.00020 -0.00041 1.99362 A21 2.07289 0.00000 0.00014 -0.00001 0.00013 2.07303 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.133615D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3725 -DE/DX = 0.0 ! ! R3 R(1,14) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4169 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4342 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3696 -DE/DX = 0.0 ! ! R7 R(3,10) 1.085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4468 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4417 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2695 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2375 -DE/DX = -0.0003 ! ! R14 R(11,13) 1.1089 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.8314 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.521 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6128 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.7387 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.6485 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3925 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.4553 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.1523 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.0568 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.6008 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.3423 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.4338 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0857 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.4805 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6728 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.672 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.6552 -DE/DX = 0.0 ! ! A19 A(2,11,12) 126.9821 -DE/DX = 0.0001 ! ! A20 A(2,11,13) 114.2499 -DE/DX = -0.0001 ! ! A21 A(12,11,13) 118.768 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002612 0.000000 -0.002090 2 6 0 0.002260 -0.000000 1.412276 3 6 0 1.260004 -0.000000 2.064659 4 6 0 2.431602 -0.000000 1.355336 5 6 0 2.453436 0.000000 -0.091252 6 6 0 1.160968 0.000000 -0.729987 7 1 0 1.135280 0.000000 -1.814625 8 8 0 3.539062 0.000000 -0.749273 9 1 0 3.388076 -0.000000 1.868345 10 1 0 1.279693 -0.000000 3.149456 11 6 0 -1.240554 -0.000000 2.127968 12 8 0 -1.392350 -0.000000 3.356085 13 1 0 -2.139773 0.000000 1.479096 14 1 0 -0.959482 0.000000 -0.517821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414375 0.000000 3 C 2.421911 1.416871 0.000000 4 C 2.787113 2.430009 1.369591 0.000000 5 C 2.457666 2.875563 2.464190 1.446752 0.000000 6 C 1.372498 2.435549 2.796401 2.441942 1.441685 7 H 2.140112 3.420033 3.881289 3.424778 2.169689 8 O 3.619632 4.145029 3.621094 2.378203 1.269479 9 H 3.872376 3.416394 2.137108 1.085367 2.171076 10 H 3.402433 2.156300 1.084975 2.132079 3.446717 11 C 2.463666 1.434155 2.501360 3.752557 4.309350 12 O 3.634380 2.392348 2.950044 4.315739 5.164707 13 H 2.600264 2.143075 3.449836 4.573050 4.854231 14 H 1.087004 2.156437 3.405191 3.874037 3.439472 6 7 8 9 10 6 C 0.000000 7 H 1.084942 0.000000 8 O 2.378172 2.629286 0.000000 9 H 3.422183 4.317332 2.621969 0.000000 10 H 3.881260 4.966181 4.506089 2.467088 0.000000 11 C 3.732990 4.603111 5.578821 4.635906 2.719390 12 O 4.818238 5.755446 6.416602 5.006580 2.680020 13 H 3.971768 4.644843 6.100393 5.541537 3.805634 14 H 2.131038 2.463681 4.504494 4.959339 4.296839 11 12 13 14 11 C 0.000000 12 O 1.237462 0.000000 13 H 1.108887 2.020329 0.000000 14 H 2.660677 3.898015 2.319648 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275495 0.378323 -0.000000 2 6 0 0.000000 0.989527 -0.000000 3 6 0 -1.134771 0.141106 -0.000000 4 6 0 -1.006085 -1.222426 0.000000 5 6 0 0.286795 -1.871698 0.000000 6 6 0 1.424393 -0.986075 0.000000 7 1 0 2.412088 -1.435026 0.000000 8 8 0 0.406712 -3.135501 0.000000 9 1 0 -1.884251 -1.860271 0.000000 10 1 0 -2.119999 0.595527 -0.000000 11 6 0 -0.103424 2.419948 -0.000000 12 8 0 -1.143047 3.091138 -0.000000 13 1 0 0.872141 2.947112 -0.000000 14 1 0 2.156283 1.015339 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1363803 1.0137024 0.8466164 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09613 -19.05997 -10.23718 -10.21731 -10.17297 Alpha occ. eigenvalues -- -10.17062 -10.15710 -10.15367 -10.15074 -1.01811 Alpha occ. eigenvalues -- -0.97910 -0.83801 -0.74255 -0.72910 -0.61822 Alpha occ. eigenvalues -- -0.59662 -0.55525 -0.49342 -0.46199 -0.44554 Alpha occ. eigenvalues -- -0.41918 -0.41449 -0.40855 -0.39676 -0.37146 Alpha occ. eigenvalues -- -0.36827 -0.33887 -0.30818 -0.25584 -0.24996 Alpha occ. eigenvalues -- -0.22867 -0.19352 Alpha virt. eigenvalues -- -0.04374 -0.00445 0.01053 0.02357 0.02677 Alpha virt. eigenvalues -- 0.03670 0.04274 0.04951 0.06023 0.07298 Alpha virt. eigenvalues -- 0.07631 0.07772 0.08174 0.08778 0.10491 Alpha virt. eigenvalues -- 0.12047 0.13105 0.13675 0.13989 0.13995 Alpha virt. eigenvalues -- 0.14693 0.16675 0.16764 0.16849 0.17971 Alpha virt. eigenvalues -- 0.18539 0.20004 0.20052 0.20740 0.21585 Alpha virt. eigenvalues -- 0.22166 0.22506 0.22974 0.24594 0.25150 Alpha virt. eigenvalues -- 0.25865 0.25876 0.26053 0.27415 0.28041 Alpha virt. eigenvalues -- 0.28704 0.29318 0.31022 0.31785 0.32751 Alpha virt. eigenvalues -- 0.33670 0.34866 0.37501 0.39645 0.40572 Alpha virt. eigenvalues -- 0.42072 0.45964 0.49142 0.49771 0.50554 Alpha virt. eigenvalues -- 0.52199 0.52501 0.52770 0.53754 0.54935 Alpha virt. eigenvalues -- 0.54947 0.58452 0.58568 0.59918 0.60571 Alpha virt. eigenvalues -- 0.60625 0.62956 0.64264 0.65286 0.65700 Alpha virt. eigenvalues -- 0.68770 0.69649 0.69967 0.71507 0.72990 Alpha virt. eigenvalues -- 0.75025 0.75095 0.77027 0.77651 0.78286 Alpha virt. eigenvalues -- 0.78679 0.79614 0.82662 0.82871 0.84070 Alpha virt. eigenvalues -- 0.85423 0.87686 0.88677 0.88688 0.91692 Alpha virt. eigenvalues -- 0.91769 0.96516 1.02618 1.04010 1.05138 Alpha virt. eigenvalues -- 1.06975 1.08210 1.11599 1.12881 1.13400 Alpha virt. eigenvalues -- 1.14791 1.16814 1.17944 1.21487 1.22178 Alpha virt. eigenvalues -- 1.23800 1.24200 1.24575 1.25106 1.28126 Alpha virt. eigenvalues -- 1.30916 1.34144 1.35467 1.35611 1.37169 Alpha virt. eigenvalues -- 1.39759 1.45123 1.47687 1.50179 1.51059 Alpha virt. eigenvalues -- 1.53450 1.57513 1.62398 1.63112 1.66259 Alpha virt. eigenvalues -- 1.67511 1.71951 1.73002 1.73856 1.77861 Alpha virt. eigenvalues -- 1.77921 1.80860 1.81424 1.83814 1.90050 Alpha virt. eigenvalues -- 1.92804 1.98214 1.99971 2.04357 2.08789 Alpha virt. eigenvalues -- 2.10567 2.17325 2.25284 2.31530 2.34091 Alpha virt. eigenvalues -- 2.40243 2.48786 2.49864 2.57552 2.60785 Alpha virt. eigenvalues -- 2.64678 2.67252 2.67418 2.70667 2.75027 Alpha virt. eigenvalues -- 2.75158 2.76667 2.77571 2.78511 2.86909 Alpha virt. eigenvalues -- 2.87285 2.88091 2.89945 2.93596 3.01583 Alpha virt. eigenvalues -- 3.09919 3.10356 3.11729 3.12118 3.15218 Alpha virt. eigenvalues -- 3.15524 3.16137 3.24747 3.30459 3.32344 Alpha virt. eigenvalues -- 3.34354 3.34486 3.36600 3.37578 3.39009 Alpha virt. eigenvalues -- 3.39476 3.41431 3.46296 3.46802 3.49089 Alpha virt. eigenvalues -- 3.49150 3.55824 3.56925 3.58808 3.59263 Alpha virt. eigenvalues -- 3.61110 3.62091 3.66068 3.66577 3.69944 Alpha virt. eigenvalues -- 3.70233 3.73203 3.76967 3.77480 3.79958 Alpha virt. eigenvalues -- 3.83596 3.90690 3.92938 3.95425 3.96178 Alpha virt. eigenvalues -- 4.04247 4.09256 4.10824 4.13902 4.19554 Alpha virt. eigenvalues -- 4.43731 4.54662 4.70862 4.74561 4.92899 Alpha virt. eigenvalues -- 5.05367 5.10852 5.17797 5.23817 5.44678 Alpha virt. eigenvalues -- 6.00279 6.03723 6.81167 6.85583 6.87538 Alpha virt. eigenvalues -- 6.92024 7.03099 7.07329 7.23691 7.25291 Alpha virt. eigenvalues -- 7.29694 7.31138 23.74320 23.96968 24.05542 Alpha virt. eigenvalues -- 24.06668 24.12164 24.14817 24.21336 50.00962 Alpha virt. eigenvalues -- 50.09120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.155029 -0.087213 0.168038 -0.233828 0.383576 -0.233839 2 C -0.087213 5.721610 0.365172 0.111637 -0.398280 0.017723 3 C 0.168038 0.365172 6.547985 -0.645645 0.533914 -0.471724 4 C -0.233828 0.111637 -0.645645 6.773689 -0.197126 -0.286320 5 C 0.383576 -0.398280 0.533914 -0.197126 5.467088 -0.135290 6 C -0.233839 0.017723 -0.471724 -0.286320 -0.135290 6.694052 7 H -0.053780 0.020734 -0.025838 0.046811 -0.106482 0.452755 8 O -0.056860 0.017489 -0.051404 -0.160668 0.455456 -0.163605 9 H -0.018845 0.034803 -0.082190 0.462248 -0.108337 0.046178 10 H 0.040255 -0.073661 0.412052 -0.027103 0.015259 -0.023118 11 C 0.054882 -0.144815 -0.215906 0.146404 -0.064254 0.077625 12 O 0.015914 0.019027 -0.173121 0.048020 -0.011328 0.026868 13 H 0.056942 -0.217002 -0.030760 0.000738 -0.001259 0.044272 14 H 0.388996 -0.086206 0.027089 -0.019911 0.008389 0.008307 7 8 9 10 11 12 1 C -0.053780 -0.056860 -0.018845 0.040255 0.054882 0.015914 2 C 0.020734 0.017489 0.034803 -0.073661 -0.144815 0.019027 3 C -0.025838 -0.051404 -0.082190 0.412052 -0.215906 -0.173121 4 C 0.046811 -0.160668 0.462248 -0.027103 0.146404 0.048020 5 C -0.106482 0.455456 -0.108337 0.015259 -0.064254 -0.011328 6 C 0.452755 -0.163605 0.046178 -0.023118 0.077625 0.026868 7 H 0.579863 0.010069 -0.000492 0.000123 0.001555 -0.000002 8 O 0.010069 8.700834 0.010443 -0.001009 0.004880 -0.000018 9 H -0.000492 0.010443 0.578896 -0.008325 0.000885 0.000151 10 H 0.000123 -0.001009 -0.008325 0.570556 -0.011429 0.004788 11 C 0.001555 0.004880 0.000885 -0.011429 5.275157 0.324274 12 O -0.000002 -0.000018 0.000151 0.004788 0.324274 8.412036 13 H 0.000016 -0.000010 0.000036 -0.000060 0.487224 -0.077008 14 H -0.008034 -0.000962 0.000121 -0.000544 0.000562 0.000425 13 14 1 C 0.056942 0.388996 2 C -0.217002 -0.086206 3 C -0.030760 0.027089 4 C 0.000738 -0.019911 5 C -0.001259 0.008389 6 C 0.044272 0.008307 7 H 0.000016 -0.008034 8 O -0.000010 -0.000962 9 H 0.000036 0.000121 10 H -0.000060 -0.000544 11 C 0.487224 0.000562 12 O -0.077008 0.000425 13 H 0.649605 0.008477 14 H 0.008477 0.577621 Mulliken charges: 1 1 C -0.579267 2 C 0.698982 3 C -0.357663 4 C -0.018946 5 C 0.158674 6 C -0.053884 7 H 0.082702 8 O -0.764635 9 H 0.084429 10 H 0.102218 11 C 0.062956 12 O -0.590026 13 H 0.078790 14 H 0.095669 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.483598 2 C 0.698982 3 C -0.255445 4 C 0.065483 5 C 0.158674 6 C 0.028818 8 O -0.764635 11 C 0.141746 12 O -0.590026 Electronic spatial extent (au): = 1289.2580 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8281 Y= 3.7172 Z= 0.0000 Tot= 4.1424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0201 YY= -103.8175 ZZ= -57.2462 XY= 14.5161 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.3411 YY= -31.4562 ZZ= 15.1151 XY= 14.5161 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7754 YYY= 44.8661 ZZZ= 0.0000 XYY= 19.1250 XXY= -7.2473 XXZ= 0.0000 XZZ= -1.5824 YZZ= 3.0496 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.4674 YYYY= -1872.6069 ZZZZ= -68.2559 XXXY= 111.1673 XXXZ= -0.0000 YYYX= 246.6317 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -321.2863 XXZZ= -85.3773 YYZZ= -228.6782 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 30.1626 N-N= 3.857717069205D+02 E-N=-1.765331807506D+03 KE= 4.187917899047D+02 Symmetry A' KE= 4.045834624998D+02 Symmetry A" KE= 1.420832740484D+01 B after Tr= -0.001290 -0.000000 0.001373 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 O,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 C,2,B10,1,A9,6,D8,0 O,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.4143752 B2=1.4168714 B3=1.36959119 B4=1.44675239 B5=1.37249847 B6=1.08494193 B7=1.26947856 B8=1.08536708 B9=1.08497527 B10=1.4341553 B11=1.23746247 B12=1.10888662 B13=1.087004 A1=117.61280648 A2=121.39245655 A3=122.0568398 A4=121.83136735 A5=120.6719937 A6=122.48054056 A7=117.3423129 A8=120.15229262 A9=119.73873436 A10=126.98212845 A11=114.24988309 A12=118.52098191 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H5O2(1-)\ESSELMAN\17- May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\ C7H5O2(-1) 4'-hydroxyacetophenone conjugate base (H2O)\\-1,1\C,-0.0026 118937,0.,-0.0020903992\C,0.0022599694,0.,1.4122764127\C,1.2600043351, 0.,2.0646594776\C,2.4316015724,0.,1.3553358927\C,2.4534360721,0.,-0.09 12517195\C,1.1609680421,0.,-0.7299872274\H,1.1352796387,0.,-1.81462500 42\O,3.539062074,0.,-0.749272998\H,3.3880761401,0.,1.8683447668\H,1.27 96933511,0.,3.1494560875\C,-1.2405540098,0.,2.1279682652\O,-1.39234957 4,0.,3.3560853041\H,-2.1397730254,0.,1.4790963926\H,-0.9594817332,0.,- 0.5178207604\\Version=ES64L-G16RevC.01\State=1-A'\HF=-420.4753441\RMSD =9.134e-09\RMSF=8.160e-05\Dipole=-1.6296965,0.,-0.0110163\Quadrupole=- 8.1970823,11.2376743,-3.0405921,0.,20.628436,0.\PG=CS [SG(C7H5O2)]\\@ The archive entry for this job was punched. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 21 minutes 4.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 21.7 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 12:55:50 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261987/Gau-101202.chk" ------------------------------------------------------ C7H5O2(-1) 4'-hydroxyacetophenone conjugate base (H2O) ------------------------------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0026118937,0.,-0.0020903992 C,0,0.0022599694,0.,1.4122764127 C,0,1.2600043351,0.,2.0646594776 C,0,2.4316015724,0.,1.3553358927 C,0,2.4534360721,0.,-0.0912517195 C,0,1.1609680421,0.,-0.7299872274 H,0,1.1352796387,0.,-1.8146250042 O,0,3.539062074,0.,-0.749272998 H,0,3.3880761401,0.,1.8683447668 H,0,1.2796933511,0.,3.1494560875 C,0,-1.2405540098,0.,2.1279682652 O,0,-1.392349574,0.,3.3560853041 H,0,-2.1397730254,0.,1.4790963926 H,0,-0.9594817332,0.,-0.5178207604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3725 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4169 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4342 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3696 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4468 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4417 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.2695 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.2375 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1089 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8314 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.521 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.6477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6128 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.7387 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.6485 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3925 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.4553 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.1523 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.0568 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.6008 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 117.3423 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.4338 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 122.0857 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.4805 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6728 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.672 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 117.6552 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 126.9821 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 114.2499 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.768 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 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 -0.002612 0.000000 -0.002090 2 6 0 0.002260 -0.000000 1.412276 3 6 0 1.260004 -0.000000 2.064659 4 6 0 2.431602 -0.000000 1.355336 5 6 0 2.453436 0.000000 -0.091252 6 6 0 1.160968 0.000000 -0.729987 7 1 0 1.135280 0.000000 -1.814625 8 8 0 3.539062 0.000000 -0.749273 9 1 0 3.388076 -0.000000 1.868345 10 1 0 1.279693 -0.000000 3.149456 11 6 0 -1.240554 -0.000000 2.127968 12 8 0 -1.392350 -0.000000 3.356085 13 1 0 -2.139773 -0.000000 1.479096 14 1 0 -0.959482 0.000000 -0.517821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414375 0.000000 3 C 2.421911 1.416871 0.000000 4 C 2.787113 2.430009 1.369591 0.000000 5 C 2.457666 2.875563 2.464190 1.446752 0.000000 6 C 1.372498 2.435549 2.796401 2.441942 1.441685 7 H 2.140112 3.420033 3.881289 3.424778 2.169689 8 O 3.619632 4.145029 3.621094 2.378203 1.269479 9 H 3.872376 3.416394 2.137108 1.085367 2.171076 10 H 3.402433 2.156300 1.084975 2.132079 3.446717 11 C 2.463666 1.434155 2.501360 3.752557 4.309350 12 O 3.634380 2.392348 2.950044 4.315739 5.164707 13 H 2.600264 2.143075 3.449836 4.573050 4.854231 14 H 1.087004 2.156437 3.405191 3.874037 3.439472 6 7 8 9 10 6 C 0.000000 7 H 1.084942 0.000000 8 O 2.378172 2.629286 0.000000 9 H 3.422183 4.317332 2.621969 0.000000 10 H 3.881260 4.966181 4.506089 2.467088 0.000000 11 C 3.732990 4.603111 5.578821 4.635906 2.719390 12 O 4.818238 5.755446 6.416602 5.006580 2.680020 13 H 3.971768 4.644843 6.100393 5.541537 3.805634 14 H 2.131038 2.463681 4.504494 4.959339 4.296839 11 12 13 14 11 C 0.000000 12 O 1.237462 0.000000 13 H 1.108887 2.020329 0.000000 14 H 2.660677 3.898015 2.319648 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275495 0.378323 -0.000000 2 6 0 0.000000 0.989527 -0.000000 3 6 0 -1.134771 0.141106 -0.000000 4 6 0 -1.006085 -1.222426 0.000000 5 6 0 0.286795 -1.871698 0.000000 6 6 0 1.424393 -0.986075 0.000000 7 1 0 2.412088 -1.435026 0.000000 8 8 0 0.406712 -3.135501 0.000000 9 1 0 -1.884251 -1.860271 0.000000 10 1 0 -2.119999 0.595527 -0.000000 11 6 0 -0.103424 2.419948 -0.000000 12 8 0 -1.143047 3.091138 -0.000000 13 1 0 0.872141 2.947112 -0.000000 14 1 0 2.156283 1.015339 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1363803 1.0137024 0.8466164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.7717069205 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.275495 0.378323 -0.000000 2 C 2 1.9255 1.100 0.000000 0.989527 -0.000000 3 C 3 1.9255 1.100 -1.134771 0.141106 -0.000000 4 C 4 1.9255 1.100 -1.006085 -1.222426 0.000000 5 C 5 1.9255 1.100 0.286795 -1.871698 0.000000 6 C 6 1.9255 1.100 1.424393 -0.986075 0.000000 7 H 7 1.4430 1.100 2.412088 -1.435026 0.000000 8 O 8 1.7500 1.100 0.406712 -3.135501 0.000000 9 H 9 1.4430 1.100 -1.884251 -1.860271 0.000000 10 H 10 1.4430 1.100 -2.119999 0.595527 0.000000 11 C 11 1.9255 1.100 -0.103424 2.419948 -0.000000 12 O 12 1.7500 1.100 -1.143047 3.091138 -0.000000 13 H 13 1.4430 1.100 0.872141 2.947112 -0.000000 14 H 14 1.4430 1.100 2.156283 1.015339 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.87D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261987/Gau-101202.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 901 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 848 341. Error on total polarization charges = 0.02146 SCF Done: E(RB3LYP) = -420.475344121 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 273 NOA= 32 NOB= 32 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.16147318D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1062272301. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.71D-14 2.22D-09 XBig12= 3.73D+02 1.70D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.71D-14 2.22D-09 XBig12= 8.89D+01 1.39D+00. 42 vectors produced by pass 2 Test12= 1.71D-14 2.22D-09 XBig12= 1.00D+00 1.15D-01. 42 vectors produced by pass 3 Test12= 1.71D-14 2.22D-09 XBig12= 6.01D-03 1.01D-02. 42 vectors produced by pass 4 Test12= 1.71D-14 2.22D-09 XBig12= 1.55D-05 5.74D-04. 42 vectors produced by pass 5 Test12= 1.71D-14 2.22D-09 XBig12= 3.22D-08 1.96D-05. 21 vectors produced by pass 6 Test12= 1.71D-14 2.22D-09 XBig12= 5.51D-11 7.71D-07. 3 vectors produced by pass 7 Test12= 1.71D-14 2.22D-09 XBig12= 1.15D-13 5.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 276 with 45 vectors. Isotropic polarizability for W= 0.000000 158.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09613 -19.05997 -10.23718 -10.21731 -10.17297 Alpha occ. eigenvalues -- -10.17062 -10.15710 -10.15367 -10.15074 -1.01811 Alpha occ. eigenvalues -- -0.97910 -0.83801 -0.74255 -0.72910 -0.61822 Alpha occ. eigenvalues -- -0.59662 -0.55525 -0.49342 -0.46199 -0.44554 Alpha occ. eigenvalues -- -0.41918 -0.41449 -0.40855 -0.39676 -0.37146 Alpha occ. eigenvalues -- -0.36827 -0.33887 -0.30818 -0.25584 -0.24996 Alpha occ. eigenvalues -- -0.22867 -0.19352 Alpha virt. eigenvalues -- -0.04374 -0.00445 0.01053 0.02357 0.02677 Alpha virt. eigenvalues -- 0.03670 0.04274 0.04951 0.06023 0.07298 Alpha virt. eigenvalues -- 0.07631 0.07772 0.08174 0.08778 0.10491 Alpha virt. eigenvalues -- 0.12047 0.13105 0.13675 0.13989 0.13995 Alpha virt. eigenvalues -- 0.14693 0.16675 0.16764 0.16849 0.17971 Alpha virt. eigenvalues -- 0.18539 0.20004 0.20052 0.20740 0.21585 Alpha virt. eigenvalues -- 0.22166 0.22506 0.22974 0.24594 0.25150 Alpha virt. eigenvalues -- 0.25865 0.25876 0.26053 0.27415 0.28041 Alpha virt. eigenvalues -- 0.28704 0.29318 0.31022 0.31785 0.32751 Alpha virt. eigenvalues -- 0.33670 0.34866 0.37501 0.39645 0.40572 Alpha virt. eigenvalues -- 0.42072 0.45964 0.49142 0.49771 0.50554 Alpha virt. eigenvalues -- 0.52199 0.52501 0.52770 0.53754 0.54935 Alpha virt. eigenvalues -- 0.54947 0.58452 0.58568 0.59918 0.60571 Alpha virt. eigenvalues -- 0.60625 0.62956 0.64264 0.65286 0.65700 Alpha virt. eigenvalues -- 0.68770 0.69649 0.69967 0.71507 0.72990 Alpha virt. eigenvalues -- 0.75025 0.75095 0.77027 0.77651 0.78286 Alpha virt. eigenvalues -- 0.78679 0.79614 0.82662 0.82871 0.84070 Alpha virt. eigenvalues -- 0.85423 0.87686 0.88677 0.88688 0.91692 Alpha virt. eigenvalues -- 0.91769 0.96516 1.02618 1.04010 1.05138 Alpha virt. eigenvalues -- 1.06975 1.08210 1.11599 1.12881 1.13400 Alpha virt. eigenvalues -- 1.14791 1.16814 1.17944 1.21487 1.22178 Alpha virt. eigenvalues -- 1.23800 1.24200 1.24575 1.25106 1.28126 Alpha virt. eigenvalues -- 1.30916 1.34144 1.35467 1.35611 1.37169 Alpha virt. eigenvalues -- 1.39759 1.45123 1.47687 1.50179 1.51059 Alpha virt. eigenvalues -- 1.53450 1.57513 1.62398 1.63112 1.66259 Alpha virt. eigenvalues -- 1.67511 1.71951 1.73002 1.73856 1.77861 Alpha virt. eigenvalues -- 1.77921 1.80860 1.81424 1.83814 1.90050 Alpha virt. eigenvalues -- 1.92804 1.98214 1.99971 2.04357 2.08789 Alpha virt. eigenvalues -- 2.10567 2.17325 2.25284 2.31530 2.34091 Alpha virt. eigenvalues -- 2.40243 2.48786 2.49864 2.57552 2.60785 Alpha virt. eigenvalues -- 2.64678 2.67252 2.67418 2.70667 2.75027 Alpha virt. eigenvalues -- 2.75158 2.76667 2.77571 2.78511 2.86909 Alpha virt. eigenvalues -- 2.87285 2.88091 2.89945 2.93596 3.01583 Alpha virt. eigenvalues -- 3.09919 3.10356 3.11729 3.12118 3.15218 Alpha virt. eigenvalues -- 3.15524 3.16137 3.24747 3.30459 3.32344 Alpha virt. eigenvalues -- 3.34354 3.34486 3.36600 3.37578 3.39009 Alpha virt. eigenvalues -- 3.39476 3.41431 3.46296 3.46802 3.49089 Alpha virt. eigenvalues -- 3.49150 3.55824 3.56925 3.58808 3.59263 Alpha virt. eigenvalues -- 3.61110 3.62091 3.66068 3.66577 3.69944 Alpha virt. eigenvalues -- 3.70233 3.73203 3.76967 3.77480 3.79958 Alpha virt. eigenvalues -- 3.83596 3.90690 3.92938 3.95425 3.96178 Alpha virt. eigenvalues -- 4.04247 4.09256 4.10824 4.13902 4.19554 Alpha virt. eigenvalues -- 4.43731 4.54662 4.70862 4.74561 4.92899 Alpha virt. eigenvalues -- 5.05367 5.10852 5.17797 5.23817 5.44678 Alpha virt. eigenvalues -- 6.00279 6.03722 6.81167 6.85583 6.87538 Alpha virt. eigenvalues -- 6.92024 7.03099 7.07329 7.23691 7.25291 Alpha virt. eigenvalues -- 7.29694 7.31138 23.74320 23.96968 24.05542 Alpha virt. eigenvalues -- 24.06668 24.12164 24.14817 24.21336 50.00962 Alpha virt. eigenvalues -- 50.09120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.155029 -0.087213 0.168038 -0.233828 0.383576 -0.233839 2 C -0.087213 5.721609 0.365172 0.111637 -0.398280 0.017723 3 C 0.168038 0.365172 6.547984 -0.645644 0.533914 -0.471724 4 C -0.233828 0.111637 -0.645644 6.773689 -0.197126 -0.286320 5 C 0.383576 -0.398280 0.533914 -0.197126 5.467088 -0.135290 6 C -0.233839 0.017723 -0.471724 -0.286320 -0.135290 6.694052 7 H -0.053780 0.020734 -0.025838 0.046811 -0.106482 0.452755 8 O -0.056860 0.017489 -0.051404 -0.160668 0.455456 -0.163605 9 H -0.018845 0.034803 -0.082190 0.462248 -0.108337 0.046178 10 H 0.040255 -0.073661 0.412052 -0.027103 0.015259 -0.023118 11 C 0.054882 -0.144815 -0.215905 0.146404 -0.064254 0.077625 12 O 0.015914 0.019028 -0.173121 0.048020 -0.011328 0.026868 13 H 0.056942 -0.217002 -0.030760 0.000738 -0.001259 0.044272 14 H 0.388996 -0.086206 0.027089 -0.019911 0.008389 0.008307 7 8 9 10 11 12 1 C -0.053780 -0.056860 -0.018845 0.040255 0.054882 0.015914 2 C 0.020734 0.017489 0.034803 -0.073661 -0.144815 0.019028 3 C -0.025838 -0.051404 -0.082190 0.412052 -0.215905 -0.173121 4 C 0.046811 -0.160668 0.462248 -0.027103 0.146404 0.048020 5 C -0.106482 0.455456 -0.108337 0.015259 -0.064254 -0.011328 6 C 0.452755 -0.163605 0.046178 -0.023118 0.077625 0.026868 7 H 0.579863 0.010069 -0.000492 0.000123 0.001555 -0.000002 8 O 0.010069 8.700834 0.010443 -0.001009 0.004880 -0.000018 9 H -0.000492 0.010443 0.578896 -0.008325 0.000885 0.000151 10 H 0.000123 -0.001009 -0.008325 0.570556 -0.011429 0.004788 11 C 0.001555 0.004880 0.000885 -0.011429 5.275156 0.324274 12 O -0.000002 -0.000018 0.000151 0.004788 0.324274 8.412037 13 H 0.000016 -0.000010 0.000036 -0.000060 0.487224 -0.077008 14 H -0.008034 -0.000962 0.000121 -0.000544 0.000562 0.000425 13 14 1 C 0.056942 0.388996 2 C -0.217002 -0.086206 3 C -0.030760 0.027089 4 C 0.000738 -0.019911 5 C -0.001259 0.008389 6 C 0.044272 0.008307 7 H 0.000016 -0.008034 8 O -0.000010 -0.000962 9 H 0.000036 0.000121 10 H -0.000060 -0.000544 11 C 0.487224 0.000562 12 O -0.077008 0.000425 13 H 0.649605 0.008477 14 H 0.008477 0.577621 Mulliken charges: 1 1 C -0.579267 2 C 0.698982 3 C -0.357663 4 C -0.018946 5 C 0.158674 6 C -0.053884 7 H 0.082702 8 O -0.764635 9 H 0.084429 10 H 0.102218 11 C 0.062956 12 O -0.590026 13 H 0.078790 14 H 0.095669 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.483598 2 C 0.698982 3 C -0.255445 4 C 0.065483 5 C 0.158674 6 C 0.028818 8 O -0.764635 11 C 0.141747 12 O -0.590026 APT charges: 1 1 C 0.540982 2 C -1.155878 3 C 0.443114 4 C -0.510449 5 C 1.451182 6 C -0.548901 7 H 0.021586 8 O -1.632608 9 H 0.016442 10 H 0.053405 11 C 1.813224 12 O -1.439533 13 H -0.083969 14 H 0.031403 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.572385 2 C -1.155878 3 C 0.496519 4 C -0.494008 5 C 1.451182 6 C -0.527315 8 O -1.632608 11 C 1.729255 12 O -1.439533 Electronic spatial extent (au): = 1289.2580 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8281 Y= 3.7172 Z= 0.0000 Tot= 4.1424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0201 YY= -103.8175 ZZ= -57.2462 XY= 14.5161 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.3411 YY= -31.4562 ZZ= 15.1151 XY= 14.5161 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7754 YYY= 44.8661 ZZZ= 0.0000 XYY= 19.1250 XXY= -7.2473 XXZ= 0.0000 XZZ= -1.5824 YZZ= 3.0496 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.4674 YYYY= -1872.6069 ZZZZ= -68.2559 XXXY= 111.1673 XXXZ= -0.0000 YYYX= 246.6317 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -321.2863 XXZZ= -85.3773 YYZZ= -228.6782 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 30.1626 N-N= 3.857717069205D+02 E-N=-1.765331812164D+03 KE= 4.187917923965D+02 Symmetry A' KE= 4.045834641799D+02 Symmetry A" KE= 1.420832821663D+01 Exact polarizability: 139.995 -21.602 258.876 0.000 -0.000 76.537 Approx polarizability: 157.941 -30.239 310.407 0.000 -0.000 86.522 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0007 5.2403 11.1004 11.1921 Low frequencies --- 97.4878 199.0715 202.3678 Diagonal vibrational polarizability: 14.7506115 88.4634650 60.1147639 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 97.4522 199.0618 202.3667 Red. masses -- 9.5173 7.4469 4.2063 Frc consts -- 0.0533 0.1739 0.1015 IR Inten -- 16.4479 17.6786 1.5141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.20 -0.22 0.03 -0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 -0.25 -0.25 -0.05 0.00 -0.00 -0.00 -0.18 3 6 -0.00 -0.00 -0.35 -0.19 -0.17 0.00 -0.00 -0.00 -0.03 4 6 -0.00 -0.00 -0.26 -0.02 -0.17 -0.00 -0.00 -0.00 0.11 5 6 0.00 0.00 0.05 0.05 -0.06 -0.00 0.00 -0.00 0.07 6 6 0.00 0.00 -0.08 -0.06 0.06 -0.00 -0.00 0.00 0.27 7 1 0.00 0.00 0.02 -0.00 0.17 -0.00 -0.00 0.00 0.44 8 8 0.00 0.00 0.42 0.22 -0.04 0.00 0.00 -0.00 -0.18 9 1 0.00 -0.00 -0.31 0.04 -0.26 -0.00 0.00 -0.00 0.12 10 1 -0.00 -0.00 -0.46 -0.26 -0.31 0.00 -0.00 -0.00 -0.08 11 6 0.00 -0.00 0.05 0.03 -0.02 0.00 0.00 -0.00 -0.26 12 8 0.00 0.00 0.41 0.29 0.37 -0.00 0.00 0.00 0.20 13 1 0.00 -0.00 0.02 0.21 -0.34 0.00 0.00 -0.00 -0.72 14 1 0.00 -0.00 -0.20 -0.28 0.11 0.00 -0.00 0.00 -0.00 4 5 6 A" A' A" Frequencies -- 311.9918 405.9535 439.3992 Red. masses -- 2.7963 9.5585 3.0285 Frc consts -- 0.1604 0.9281 0.3445 IR Inten -- 18.6969 14.9049 2.2905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 0.01 -0.04 -0.00 0.00 -0.00 0.23 2 6 -0.00 -0.00 -0.22 0.05 0.19 -0.00 -0.00 0.00 0.04 3 6 0.00 0.00 -0.14 0.21 -0.03 0.00 0.00 -0.00 -0.19 4 6 -0.00 -0.00 0.20 0.22 -0.06 -0.00 0.00 -0.00 0.19 5 6 -0.00 0.00 0.07 0.09 -0.28 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.05 0.02 -0.13 0.00 0.00 -0.00 -0.22 7 1 -0.00 0.00 0.09 0.10 0.03 0.00 0.00 0.00 -0.38 8 8 0.00 -0.00 -0.08 -0.16 -0.34 0.00 -0.00 -0.00 0.01 9 1 -0.00 0.00 0.41 0.13 0.06 -0.00 0.00 -0.00 0.26 10 1 -0.00 -0.00 -0.16 0.13 -0.20 0.00 -0.00 -0.00 -0.51 11 6 0.00 0.00 0.18 -0.18 0.32 0.00 -0.00 -0.00 -0.08 12 8 0.00 -0.00 -0.05 -0.18 0.35 0.00 -0.00 0.00 0.04 13 1 0.00 0.00 0.80 -0.21 0.38 0.00 -0.00 -0.00 -0.28 14 1 -0.00 0.00 -0.03 0.12 -0.19 -0.00 0.00 0.00 0.51 7 8 9 A' A" A' Frequencies -- 460.1961 505.6116 609.4997 Red. masses -- 5.7716 2.1961 7.2263 Frc consts -- 0.7202 0.3308 1.5817 IR Inten -- 20.3236 29.0652 125.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.00 -0.00 -0.11 0.34 0.04 -0.00 2 6 0.11 0.09 0.00 0.00 -0.00 0.19 0.14 -0.15 0.00 3 6 0.09 0.10 -0.00 0.00 -0.00 -0.10 0.16 -0.23 0.00 4 6 -0.20 0.01 0.00 0.00 0.00 0.03 -0.19 -0.22 0.00 5 6 -0.21 -0.10 0.00 0.00 0.00 0.20 -0.14 0.12 -0.00 6 6 -0.27 -0.07 -0.00 0.00 -0.00 0.04 0.03 0.03 0.00 7 1 -0.35 -0.25 -0.00 0.00 0.00 -0.38 -0.13 -0.33 0.00 8 8 0.38 -0.06 0.00 -0.00 0.00 -0.07 -0.06 0.19 -0.00 9 1 -0.39 0.26 0.00 0.00 0.00 -0.40 -0.18 -0.23 0.00 10 1 0.15 0.23 -0.00 0.00 0.00 -0.53 0.25 -0.03 0.00 11 6 0.03 0.11 -0.00 -0.00 -0.00 0.02 -0.22 -0.11 0.00 12 8 -0.04 -0.00 0.00 0.00 0.00 -0.01 -0.04 0.25 -0.00 13 1 -0.02 0.21 -0.00 0.00 -0.00 -0.11 -0.17 -0.20 0.00 14 1 0.18 -0.27 0.00 0.00 -0.00 -0.54 0.37 0.01 -0.00 10 11 12 A' A" A" Frequencies -- 643.8998 744.1356 803.2995 Red. masses -- 7.1199 2.7317 1.2548 Frc consts -- 1.7392 0.8912 0.4771 IR Inten -- 59.0117 2.8743 1.4584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.37 0.00 -0.00 0.00 -0.15 0.00 0.00 -0.07 2 6 0.03 0.09 -0.00 -0.00 0.00 0.23 -0.00 -0.00 -0.01 3 6 0.19 -0.18 -0.00 -0.00 0.00 -0.15 -0.00 0.00 0.07 4 6 -0.01 -0.21 -0.00 -0.00 -0.00 0.08 -0.00 0.00 0.07 5 6 -0.07 -0.09 0.00 0.00 -0.00 -0.21 -0.00 -0.00 0.02 6 6 -0.24 0.33 -0.00 0.00 0.00 0.07 0.00 0.00 -0.08 7 1 -0.19 0.44 -0.00 0.00 0.00 0.67 0.00 0.00 0.60 8 8 -0.12 -0.13 0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.00 9 1 -0.10 -0.09 -0.00 -0.00 -0.00 0.59 -0.00 0.00 -0.57 10 1 0.17 -0.24 -0.00 -0.00 -0.00 -0.10 0.00 0.00 -0.36 11 6 0.15 0.03 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.01 12 8 0.08 -0.17 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 13 1 0.13 0.07 -0.00 0.00 0.00 -0.21 -0.00 -0.00 0.00 14 1 0.02 0.34 0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.41 13 14 15 A' A' A" Frequencies -- 805.4129 839.0697 856.7617 Red. masses -- 4.4126 5.9526 2.3112 Frc consts -- 1.6865 2.4692 0.9996 IR Inten -- 9.0304 0.7211 101.4472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.16 -0.00 -0.17 -0.07 0.00 0.00 0.00 -0.04 2 6 0.00 0.10 -0.00 -0.02 -0.06 0.00 0.00 -0.00 0.05 3 6 0.04 -0.18 0.00 0.29 0.02 -0.00 -0.00 0.00 -0.06 4 6 0.08 -0.16 0.00 0.33 0.14 -0.00 -0.00 -0.00 -0.15 5 6 0.00 0.14 0.00 -0.03 0.06 0.00 0.00 -0.00 0.26 6 6 -0.08 -0.11 -0.00 -0.30 0.00 -0.00 0.00 0.00 -0.13 7 1 -0.13 -0.21 0.00 -0.30 0.02 0.00 0.00 -0.00 0.47 8 8 -0.03 0.22 -0.00 0.00 0.10 -0.00 0.00 -0.00 -0.06 9 1 0.22 -0.36 -0.00 0.23 0.30 0.00 -0.00 -0.00 0.58 10 1 -0.08 -0.45 -0.00 0.25 -0.10 0.00 -0.00 0.00 0.43 11 6 0.16 0.24 0.00 -0.16 -0.25 -0.00 0.00 0.00 0.01 12 8 -0.03 -0.06 -0.00 0.04 0.04 -0.00 -0.00 -0.00 -0.01 13 1 0.07 0.40 -0.00 -0.05 -0.44 -0.00 0.00 0.00 -0.13 14 1 -0.01 -0.32 0.00 -0.08 -0.22 -0.00 0.00 0.00 0.35 16 17 18 A" A" A' Frequencies -- 965.7547 984.4917 990.6332 Red. masses -- 1.3131 1.3292 2.8248 Frc consts -- 0.7216 0.7591 1.6333 IR Inten -- 0.1008 0.0032 12.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.05 -0.22 -0.07 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 3 6 0.00 0.00 -0.04 -0.00 0.00 -0.13 0.23 -0.03 -0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.09 -0.17 -0.04 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 6 6 -0.00 -0.00 0.09 -0.00 0.00 -0.04 0.17 0.00 0.00 7 1 -0.00 -0.00 -0.50 -0.00 -0.00 0.20 0.34 0.38 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 9 1 0.00 -0.00 -0.14 0.00 0.00 -0.52 -0.40 0.29 -0.00 10 1 0.00 0.00 0.25 -0.00 -0.00 0.75 0.35 0.24 0.00 11 6 -0.00 0.00 0.07 -0.00 0.00 0.03 -0.00 -0.00 0.00 12 8 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.31 0.00 -0.00 -0.15 0.01 -0.03 -0.00 14 1 -0.00 0.00 0.74 0.00 0.00 -0.27 -0.36 0.13 0.00 19 20 21 A" A' A' Frequencies -- 1018.4119 1109.8296 1156.2952 Red. masses -- 1.6999 1.3475 1.1853 Frc consts -- 1.0388 0.9779 0.9337 IR Inten -- 1.5808 30.0240 594.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.03 -0.04 -0.00 -0.03 0.04 0.00 2 6 -0.00 0.00 0.10 0.07 -0.03 0.00 -0.01 -0.07 0.00 3 6 0.00 0.00 -0.04 -0.04 0.04 -0.00 0.03 0.03 -0.00 4 6 -0.00 0.00 0.02 -0.03 -0.05 0.00 0.03 -0.02 0.00 5 6 0.00 -0.00 0.01 0.08 0.01 -0.00 -0.02 0.03 -0.00 6 6 0.00 0.00 0.02 -0.07 0.04 -0.00 0.00 -0.04 -0.00 7 1 0.00 0.00 -0.10 0.09 0.42 0.00 -0.20 -0.49 0.00 8 8 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 9 1 -0.00 0.00 -0.14 0.27 -0.47 -0.00 0.20 -0.26 0.00 10 1 -0.00 -0.00 0.26 0.20 0.57 0.00 0.20 0.41 -0.00 11 6 0.00 -0.00 -0.21 -0.01 -0.01 -0.00 0.01 0.04 -0.00 12 8 -0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.87 -0.03 0.04 0.00 -0.02 0.09 0.00 14 1 0.00 -0.00 0.28 0.16 -0.32 0.00 -0.36 0.50 -0.00 22 23 24 A' A' A' Frequencies -- 1257.1151 1272.5724 1324.0438 Red. masses -- 2.4763 2.3518 2.0733 Frc consts -- 2.3057 2.2440 2.1415 IR Inten -- 261.9576 36.0823 195.7636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 -0.05 0.07 -0.00 -0.05 0.01 -0.00 2 6 -0.14 0.27 -0.00 0.02 0.07 -0.00 0.21 0.12 -0.00 3 6 0.07 0.07 0.00 -0.02 -0.06 -0.00 -0.00 0.03 0.00 4 6 -0.02 -0.07 -0.00 -0.09 -0.00 0.00 -0.10 0.04 -0.00 5 6 -0.07 -0.02 0.00 0.30 0.02 0.00 0.05 -0.01 0.00 6 6 0.10 -0.03 0.00 -0.07 -0.04 0.00 -0.04 -0.07 0.00 7 1 -0.04 -0.35 -0.00 -0.33 -0.61 -0.00 0.02 0.07 -0.00 8 8 0.01 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 9 1 0.27 -0.48 -0.00 -0.37 0.37 -0.00 0.23 -0.43 -0.00 10 1 0.09 0.15 0.00 0.09 0.19 0.00 -0.27 -0.55 0.00 11 6 -0.04 -0.08 0.00 -0.01 -0.03 0.00 -0.05 -0.10 0.00 12 8 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 13 1 0.18 -0.49 -0.00 0.03 -0.11 -0.00 -0.10 0.01 -0.00 14 1 0.24 -0.28 0.00 0.16 -0.22 0.00 -0.33 0.40 0.00 25 26 27 A' A' A' Frequencies -- 1405.4705 1420.5929 1479.0232 Red. masses -- 2.2669 1.7581 4.5859 Frc consts -- 2.6383 2.0905 5.9105 IR Inten -- 889.5131 62.9718 479.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 0.01 0.03 -0.00 -0.06 -0.22 -0.00 2 6 -0.02 -0.06 0.00 -0.02 0.07 -0.00 0.15 0.03 -0.00 3 6 0.07 0.02 -0.00 -0.04 0.02 0.00 -0.08 0.18 0.00 4 6 -0.06 0.05 -0.00 0.05 -0.07 0.00 0.09 -0.23 -0.00 5 6 -0.02 0.19 -0.00 -0.02 -0.10 0.00 -0.02 -0.08 0.00 6 6 0.07 0.11 -0.00 0.01 -0.04 -0.00 0.07 0.34 0.00 7 1 -0.13 -0.33 0.00 0.04 0.03 0.00 -0.36 -0.56 -0.00 8 8 0.01 -0.15 0.00 -0.01 0.08 -0.00 -0.03 0.02 -0.00 9 1 0.12 -0.20 0.00 -0.11 0.14 -0.00 -0.26 0.22 -0.00 10 1 -0.08 -0.32 -0.00 0.03 0.20 -0.00 -0.22 -0.09 0.00 11 6 -0.06 0.00 -0.00 -0.09 -0.07 -0.00 0.07 -0.09 0.00 12 8 0.07 -0.02 0.00 0.11 -0.03 0.00 -0.07 0.05 -0.00 13 1 -0.34 0.50 -0.00 -0.55 0.75 0.00 0.04 -0.06 -0.00 14 1 0.22 -0.44 -0.00 0.02 0.02 0.00 -0.26 0.01 0.00 28 29 30 A' A' A' Frequencies -- 1520.6378 1534.3017 1591.9548 Red. masses -- 4.9959 3.9950 4.4446 Frc consts -- 6.8063 5.5410 6.6366 IR Inten -- 381.0644 993.8391 1361.4076 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.18 0.00 0.01 -0.04 0.00 -0.14 0.21 0.00 2 6 -0.24 -0.02 0.00 0.12 0.17 0.00 0.14 -0.19 0.00 3 6 0.14 0.26 -0.00 -0.13 -0.06 -0.00 -0.01 0.23 -0.00 4 6 -0.09 -0.15 -0.00 0.12 -0.16 -0.00 0.04 -0.18 -0.00 5 6 0.21 0.10 -0.00 -0.08 0.33 -0.00 -0.03 -0.05 -0.00 6 6 -0.16 -0.01 -0.00 -0.01 -0.09 -0.00 0.05 -0.12 -0.00 7 1 -0.01 0.35 0.00 0.16 0.31 0.00 0.10 -0.05 0.00 8 8 -0.03 -0.02 0.00 0.02 -0.15 0.00 -0.00 0.07 0.00 9 1 -0.18 -0.06 0.00 -0.33 0.49 0.00 -0.16 0.07 0.00 10 1 -0.17 -0.39 -0.00 0.05 0.36 0.00 -0.27 -0.31 -0.00 11 6 -0.08 0.08 -0.00 -0.09 -0.01 -0.00 -0.18 0.19 -0.00 12 8 0.07 -0.05 0.00 0.05 -0.03 0.00 0.09 -0.07 0.00 13 1 -0.02 -0.00 -0.00 0.06 -0.25 -0.00 0.23 -0.47 0.00 14 1 -0.25 0.49 -0.00 -0.17 0.21 0.00 0.28 -0.36 -0.00 31 32 33 A' A' A' Frequencies -- 1653.0422 2885.0597 3130.9465 Red. masses -- 6.8274 1.0806 1.0868 Frc consts -- 10.9920 5.2993 6.2770 IR Inten -- 165.7270 226.9716 28.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.22 -0.00 0.00 0.00 -0.00 -0.07 -0.05 -0.00 2 6 -0.08 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.07 0.21 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 -0.23 0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 7 1 0.18 0.16 -0.00 -0.00 -0.00 -0.00 -0.32 0.14 -0.00 8 8 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.16 0.06 -0.00 0.00 0.00 0.00 0.03 0.02 0.00 10 1 -0.12 -0.21 0.00 0.01 -0.00 0.00 -0.02 0.01 0.00 11 6 0.35 -0.29 0.00 -0.07 -0.05 0.00 -0.00 -0.00 0.00 12 8 -0.22 0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.18 0.49 -0.00 0.86 0.50 0.00 0.01 0.01 0.00 14 1 0.23 -0.18 -0.00 -0.01 -0.01 0.00 0.76 0.54 0.00 34 35 36 A' A' A' Frequencies -- 3146.9907 3158.0347 3165.0750 Red. masses -- 1.0859 1.0928 1.0937 Frc consts -- 6.3364 6.4215 6.4554 IR Inten -- 18.9666 57.8976 25.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.05 -0.02 0.00 -0.01 0.01 -0.00 -0.06 0.03 -0.00 4 6 -0.06 -0.04 -0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.07 0.03 0.00 0.02 -0.01 -0.00 7 1 0.05 -0.02 0.00 0.83 -0.38 -0.00 -0.18 0.08 0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.64 0.46 -0.00 0.07 0.06 0.00 0.48 0.35 0.00 10 1 -0.55 0.25 0.00 0.17 -0.08 0.00 0.70 -0.32 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -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 -0.01 -0.01 0.00 14 1 -0.02 -0.02 0.00 0.27 0.20 -0.00 -0.06 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 121.02895 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 351.364407 1780.346153 2131.710559 X -0.206980 0.978345 0.000000 Y 0.978345 0.206980 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24651 0.04865 0.04063 Rotational constants (GHZ): 5.13638 1.01370 0.84662 Zero-point vibrational energy 263743.0 (Joules/Mol) 63.03609 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.21 286.41 291.16 448.89 584.08 (Kelvin) 632.20 662.12 727.46 876.93 926.43 1070.65 1155.77 1158.81 1207.23 1232.69 1389.51 1416.46 1425.30 1465.27 1596.80 1663.65 1808.71 1830.95 1905.00 2022.16 2043.92 2127.98 2187.86 2207.52 2290.47 2378.36 4150.96 4504.73 4527.82 4543.71 4553.84 Zero-point correction= 0.100454 (Hartree/Particle) Thermal correction to Energy= 0.107545 Thermal correction to Enthalpy= 0.108489 Thermal correction to Gibbs Free Energy= 0.068697 Sum of electronic and zero-point Energies= -420.374890 Sum of electronic and thermal Energies= -420.367799 Sum of electronic and thermal Enthalpies= -420.366855 Sum of electronic and thermal Free Energies= -420.406647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.485 26.845 83.748 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.287 Rotational 0.889 2.981 28.680 Vibrational 65.708 20.883 14.782 Vibration 1 0.603 1.951 3.505 Vibration 2 0.637 1.841 2.142 Vibration 3 0.639 1.837 2.111 Vibration 4 0.700 1.651 1.352 Vibration 5 0.771 1.457 0.941 Vibration 6 0.799 1.384 0.828 Vibration 7 0.818 1.338 0.766 Vibration 8 0.861 1.238 0.644 Vibration 9 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.252029D-31 -31.598549 -72.758348 Total V=0 0.404791D+15 14.607231 33.634392 Vib (Bot) 0.116499D-44 -44.933678 -103.463617 Vib (Bot) 1 0.210695D+01 0.323655 0.745244 Vib (Bot) 2 0.100203D+01 0.000882 0.002030 Vib (Bot) 3 0.984420D+00 -0.006820 -0.015703 Vib (Bot) 4 0.605380D+00 -0.217972 -0.501899 Vib (Bot) 5 0.437134D+00 -0.359386 -0.827516 Vib (Bot) 6 0.393614D+00 -0.404930 -0.932386 Vib (Bot) 7 0.369539D+00 -0.432340 -0.995500 Vib (Bot) 8 0.323435D+00 -0.490213 -1.128757 Vib (Bot) 9 0.242590D+00 -0.615126 -1.416381 Vib (V=0) 0.187112D+02 1.272102 2.929124 Vib (V=0) 1 0.266547D+01 0.425774 0.980380 Vib (V=0) 2 0.161985D+01 0.209475 0.482335 Vib (V=0) 3 0.160412D+01 0.205237 0.472576 Vib (V=0) 4 0.128517D+01 0.108959 0.250887 Vib (V=0) 5 0.116414D+01 0.066006 0.151985 Vib (V=0) 6 0.113634D+01 0.055509 0.127815 Vib (V=0) 7 0.112174D+01 0.049892 0.114880 Vib (V=0) 8 0.109549D+01 0.039609 0.091203 Vib (V=0) 9 0.105574D+01 0.023558 0.054245 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523345D+08 7.718788 17.773166 Rotational 0.413372D+06 5.616341 12.932103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006022 -0.000000000 0.000024087 2 6 0.000025386 -0.000000000 -0.000073340 3 6 -0.000001017 -0.000000000 0.000014752 4 6 0.000022344 -0.000000000 -0.000074921 5 6 -0.000096015 -0.000000000 0.000101397 6 6 0.000009300 0.000000000 -0.000020763 7 1 -0.000012793 -0.000000000 -0.000002513 8 8 0.000069372 -0.000000000 -0.000070591 9 1 0.000002310 0.000000000 -0.000009013 10 1 -0.000007429 -0.000000000 -0.000002751 11 6 0.000019942 -0.000000000 0.000411636 12 8 0.000021645 0.000000000 -0.000244575 13 1 -0.000049810 0.000000000 -0.000061384 14 1 -0.000009256 0.000000000 0.000007979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411636 RMS 0.000081596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253774 RMS 0.000038862 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 --- 0.01020 0.01127 0.01282 0.01785 0.01868 Eigenvalues --- 0.02006 0.02116 0.02707 0.02911 0.04606 Eigenvalues --- 0.07532 0.10389 0.10623 0.11274 0.12276 Eigenvalues --- 0.14242 0.16524 0.17911 0.19360 0.20196 Eigenvalues --- 0.21460 0.21930 0.29740 0.30047 0.30558 Eigenvalues --- 0.32593 0.34792 0.35169 0.35438 0.35635 Eigenvalues --- 0.38470 0.41518 0.43022 0.51094 0.60223 Eigenvalues --- 0.69979 Angle between quadratic step and forces= 32.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011296 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67278 -0.00001 0.00000 -0.00008 -0.00008 2.67270 R2 2.59365 0.00001 0.00000 0.00004 0.00004 2.59369 R3 2.05414 0.00000 0.00000 0.00001 0.00001 2.05415 R4 2.67750 -0.00001 0.00000 -0.00005 -0.00005 2.67745 R5 2.71016 0.00006 0.00000 0.00030 0.00030 2.71046 R6 2.58815 0.00003 0.00000 0.00009 0.00009 2.58824 R7 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R8 2.73397 -0.00004 0.00000 -0.00021 -0.00021 2.73376 R9 2.05105 -0.00000 0.00000 -0.00000 -0.00000 2.05104 R10 2.72439 -0.00001 0.00000 -0.00005 -0.00005 2.72434 R11 2.39897 0.00010 0.00000 0.00023 0.00023 2.39920 R12 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 R13 2.33847 -0.00025 0.00000 -0.00049 -0.00049 2.33798 R14 2.09549 0.00009 0.00000 0.00038 0.00038 2.09587 A1 2.12636 0.00001 0.00000 -0.00001 -0.00001 2.12635 A2 2.06858 -0.00000 0.00000 -0.00000 -0.00000 2.06858 A3 2.08825 -0.00000 0.00000 0.00001 0.00001 2.08826 A4 2.05273 -0.00000 0.00000 0.00002 0.00002 2.05275 A5 2.08984 0.00001 0.00000 0.00005 0.00005 2.08989 A6 2.14062 -0.00001 0.00000 -0.00008 -0.00008 2.14054 A7 2.11870 -0.00000 0.00000 -0.00003 -0.00003 2.11867 A8 2.06743 -0.00002 0.00000 -0.00012 -0.00012 2.06732 A9 2.09705 0.00002 0.00000 0.00014 0.00014 2.09719 A10 2.13029 0.00000 0.00000 -0.00002 -0.00002 2.13027 A11 2.10488 -0.00000 0.00000 -0.00004 -0.00004 2.10484 A12 2.04801 0.00000 0.00000 0.00006 0.00006 2.04807 A13 2.01470 0.00001 0.00000 0.00008 0.00008 2.01478 A14 2.13080 0.00001 0.00000 0.00002 0.00002 2.13082 A15 2.13769 -0.00002 0.00000 -0.00010 -0.00010 2.13758 A16 2.12359 -0.00001 0.00000 -0.00005 -0.00005 2.12354 A17 2.10612 0.00000 0.00000 0.00001 0.00001 2.10614 A18 2.05347 0.00000 0.00000 0.00003 0.00003 2.05351 A19 2.21626 0.00005 0.00000 0.00027 0.00027 2.21653 A20 1.99404 -0.00006 0.00000 -0.00048 -0.00048 1.99355 A21 2.07289 0.00000 0.00000 0.00021 0.00021 2.07310 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.311827D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3725 -DE/DX = 0.0 ! ! R3 R(1,14) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4169 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4342 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3696 -DE/DX = 0.0 ! ! R7 R(3,10) 1.085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4468 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4417 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2695 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2375 -DE/DX = -0.0003 ! ! R14 R(11,13) 1.1089 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.8314 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.521 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6128 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.7387 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.6485 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3925 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.4553 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.1523 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.0568 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.6008 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.3423 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.4338 -DE/DX = 0.0 ! ! A14 A(4,5,8) 122.0857 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.4805 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6728 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.672 -DE/DX = 0.0 ! ! A18 A(5,6,7) 117.6552 -DE/DX = 0.0 ! ! A19 A(2,11,12) 126.9821 -DE/DX = 0.0001 ! ! A20 A(2,11,13) 114.2499 -DE/DX = -0.0001 ! ! A21 A(12,11,13) 118.768 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -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 0.162973D+01 0.414237D+01 0.138175D+02 x -0.162970D+01 -0.414228D+01 -0.138171D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.110168D-01 -0.280019D-01 -0.934041D-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 0.158469D+03 0.234827D+02 0.261280D+02 aniso 0.164632D+03 0.243959D+02 0.271441D+02 xx 0.219426D+03 0.325155D+02 0.361784D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.765368D+02 0.113416D+02 0.126192D+02 zx -0.600019D+02 -0.889136D+01 -0.989297D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.179445D+03 0.265910D+02 0.295865D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00391683 0.00000000 0.00496235 6 2.66872579 -0.00000000 -0.02231145 6 3.88545615 -0.00000000 -2.40738326 6 2.53009315 -0.00000000 -4.61226948 6 -0.20377771 0.00000000 -4.63505063 6 -1.39427495 0.00000000 -2.18453645 1 -3.44356831 0.00000000 -2.12213804 8 -1.46109740 0.00000000 -6.67813383 1 3.48729899 -0.00000000 -6.42625648 1 5.93512629 -0.00000000 -2.45844676 6 4.03703254 -0.00000000 2.31707048 8 6.35972344 -0.00000000 2.58822765 1 2.82235730 -0.00000000 4.02459820 1 -0.96626037 0.00000000 1.81973106 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162973D+01 0.414237D+01 0.138175D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162973D+01 0.414237D+01 0.138175D+02 Dipole polarizability, Alpha (dipole orientation). 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THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 26 minutes 30.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 40.7 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 12:57:31 2025.