Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385320/Gau-506852.inp" -scrdir="/scratch/webmo-1704971/385320/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 506853. 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). 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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 30-May-2026 ****************************************** %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=Tetrahydrofuran) Tem perature=298 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=298000/1,3; 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=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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; ---------------------------------------- C5H6O2 s-cis ethyl propiolate (THF, 298) ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O -1.36744 0.49016 0. C -1.50901 1.82421 0. C -2.90814 2.20328 0. C -4.04559 2.58006 0. H -5.05595 2.91277 0. O -0.60057 2.61785 0. C -0.05812 -1.51085 0. H 0.95686 -1.91423 0. H -0.57528 -1.88346 0.88567 H -0.57528 -1.88346 -0.88567 H 0.50592 0.39461 -0.88242 H 0.50592 0.39461 0.88242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4526 estimate D2E/DX2 ! ! R2 R(1,8) 1.512 estimate D2E/DX2 ! ! R3 R(1,12) 1.091 estimate D2E/DX2 ! ! R4 R(1,13) 1.091 estimate D2E/DX2 ! ! R5 R(2,3) 1.3415 estimate D2E/DX2 ! ! R6 R(3,4) 1.4496 estimate D2E/DX2 ! ! R7 R(3,7) 1.2063 estimate D2E/DX2 ! ! R8 R(4,5) 1.1982 estimate D2E/DX2 ! ! R9 R(5,6) 1.0637 estimate D2E/DX2 ! ! R10 R(8,9) 1.0922 estimate D2E/DX2 ! ! R11 R(8,10) 1.0912 estimate D2E/DX2 ! ! R12 R(8,11) 1.0912 estimate D2E/DX2 ! ! A1 A(2,1,8) 107.5173 estimate D2E/DX2 ! ! A2 A(2,1,12) 108.3289 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.3289 estimate D2E/DX2 ! ! A4 A(8,1,12) 112.2868 estimate D2E/DX2 ! ! A5 A(8,1,13) 112.2868 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.9575 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.7777 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.2168 estimate D2E/DX2 ! ! A9 A(2,3,7) 125.0839 estimate D2E/DX2 ! ! A10 A(4,3,7) 123.6993 estimate D2E/DX2 ! ! A11 A(1,8,9) 109.4715 estimate D2E/DX2 ! ! A12 A(1,8,10) 111.0658 estimate D2E/DX2 ! ! A13 A(1,8,11) 111.0658 estimate D2E/DX2 ! ! A14 A(9,8,10) 108.3195 estimate D2E/DX2 ! ! A15 A(9,8,11) 108.3195 estimate D2E/DX2 ! ! A16 A(10,8,11) 108.5148 estimate D2E/DX2 ! ! A17 L(3,4,5,10,-1) 183.0559 estimate D2E/DX2 ! ! A18 L(4,5,6,10,-1) 179.9028 estimate D2E/DX2 ! ! A19 L(3,4,5,10,-2) 178.809 estimate D2E/DX2 ! ! A20 L(4,5,6,10,-2) 180.0478 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,3) -58.4326 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 58.4326 estimate D2E/DX2 ! ! D4 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,8,10) -60.4329 estimate D2E/DX2 ! ! D6 D(2,1,8,11) 60.4329 estimate D2E/DX2 ! ! D7 D(12,1,8,9) 60.9382 estimate D2E/DX2 ! ! D8 D(12,1,8,10) -179.4946 estimate D2E/DX2 ! ! D9 D(12,1,8,11) -58.6289 estimate D2E/DX2 ! ! D10 D(13,1,8,9) -60.9382 estimate D2E/DX2 ! ! D11 D(13,1,8,10) 58.6289 estimate D2E/DX2 ! ! D12 D(13,1,8,11) 179.4946 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,7) 180.0 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= 57 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 8 0 -1.367444 0.490161 0.000000 3 6 0 -1.509010 1.824211 0.000000 4 6 0 -2.908135 2.203280 0.000000 5 6 0 -4.045595 2.580064 0.000000 6 1 0 -5.055951 2.912770 0.000000 7 8 0 -0.600571 2.617847 0.000000 8 6 0 -0.058119 -1.510845 0.000000 9 1 0 0.956860 -1.914230 0.000000 10 1 0 -0.575282 -1.883460 0.885669 11 1 0 -0.575282 -1.883460 -0.885669 12 1 0 0.505917 0.394606 -0.882415 13 1 0 0.505917 0.394606 0.882415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452639 0.000000 3 C 2.367458 1.341540 0.000000 4 C 3.648519 2.304019 1.449567 0.000000 5 C 4.798288 3.397085 2.646805 1.198241 0.000000 6 H 5.834970 4.412949 3.710223 2.261966 1.063726 7 O 2.685853 2.261668 1.206283 2.344508 3.445231 8 C 1.511962 2.391309 3.636988 4.681593 5.712749 9 H 2.140060 3.344172 4.478443 5.647307 6.724822 10 H 2.159347 2.654432 3.924676 4.788325 5.722808 11 H 2.159347 2.654432 3.924676 4.788325 5.722808 12 H 1.091019 2.072985 2.623425 3.963043 5.125538 13 H 1.091019 2.072985 2.623425 3.963043 5.125538 6 7 8 9 10 6 H 0.000000 7 O 4.465131 0.000000 8 C 6.674331 4.164175 0.000000 9 H 7.710631 4.792214 1.092200 0.000000 10 H 6.623038 4.587681 1.091196 1.769976 0.000000 11 H 6.623038 4.587681 1.091196 1.769976 1.771338 12 H 6.168807 2.635483 2.174290 2.512515 3.079724 13 H 6.168807 2.635483 2.174290 2.512515 2.521624 11 12 13 11 H 0.000000 12 H 2.521624 0.000000 13 H 3.079724 1.764830 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367444 1.028176 0.000000 2 8 0 -0.000000 0.538015 0.000000 3 6 0 0.141566 -0.796035 0.000000 4 6 0 1.540691 -1.175104 0.000000 5 6 0 2.678150 -1.551889 0.000000 6 1 0 3.688506 -1.884595 0.000000 7 8 0 -0.766874 -1.589671 0.000000 8 6 0 -1.309324 2.539021 0.000000 9 1 0 -2.324303 2.942407 0.000000 10 1 0 -0.792161 2.911636 0.885669 11 1 0 -0.792161 2.911636 -0.885669 12 1 0 -1.873361 0.633571 -0.882415 13 1 0 -1.873361 0.633571 0.882415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4847002 1.4836927 1.2258885 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4413769490 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.367444 1.028176 0.000000 2 O 2 1.7500 1.100 -0.000000 0.538015 0.000000 3 C 3 1.9255 1.100 0.141566 -0.796035 0.000000 4 C 4 1.9255 1.100 1.540691 -1.175104 0.000000 5 C 5 1.9255 1.100 2.678150 -1.551889 0.000000 6 H 6 1.4430 1.100 3.688506 -1.884595 0.000000 7 O 7 1.7500 1.100 -0.766874 -1.589671 0.000000 8 C 8 1.9255 1.100 -1.309324 2.539021 0.000000 9 H 9 1.4430 1.100 -2.324303 2.942407 0.000000 10 H 10 1.4430 1.100 -0.792161 2.911636 0.885669 11 H 11 1.4430 1.100 -0.792161 2.911636 -0.885669 12 H 12 1.4430 1.100 -1.873361 0.633571 -0.882415 13 H 13 1.4430 1.100 -1.873361 0.633571 0.882415 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.08D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 154 70 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") 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') 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= 4815867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1005 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1237 239. Error on total polarization charges = 0.01128 SCF Done: E(RB3LYP) = -344.641766292 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0039 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18901 -19.13773 -10.33989 -10.23698 -10.20498 Alpha occ. eigenvalues -- -10.20190 -10.17088 -1.13151 -1.04755 -0.80927 Alpha occ. eigenvalues -- -0.77736 -0.69017 -0.61818 -0.57469 -0.53980 Alpha occ. eigenvalues -- -0.51120 -0.49968 -0.44642 -0.42653 -0.40544 Alpha occ. eigenvalues -- -0.37777 -0.37225 -0.33262 -0.32701 -0.31755 Alpha occ. eigenvalues -- -0.30194 Alpha virt. eigenvalues -- -0.06360 0.00278 0.00624 0.01969 0.03038 Alpha virt. eigenvalues -- 0.03947 0.03948 0.05704 0.06247 0.07047 Alpha virt. eigenvalues -- 0.07609 0.07878 0.08761 0.09504 0.11650 Alpha virt. eigenvalues -- 0.12760 0.13077 0.13665 0.14926 0.15588 Alpha virt. eigenvalues -- 0.15907 0.16157 0.17691 0.18993 0.19491 Alpha virt. eigenvalues -- 0.20170 0.21440 0.23085 0.23151 0.23979 Alpha virt. eigenvalues -- 0.25409 0.25468 0.26901 0.28591 0.28988 Alpha virt. eigenvalues -- 0.30506 0.32897 0.33644 0.35226 0.38082 Alpha virt. eigenvalues -- 0.39279 0.40016 0.45432 0.45872 0.47665 Alpha virt. eigenvalues -- 0.49860 0.51752 0.51808 0.54019 0.56324 Alpha virt. eigenvalues -- 0.56596 0.56639 0.58161 0.58742 0.60489 Alpha virt. eigenvalues -- 0.60743 0.63080 0.63684 0.67055 0.67523 Alpha virt. eigenvalues -- 0.68415 0.69269 0.71256 0.72741 0.74023 Alpha virt. eigenvalues -- 0.76604 0.78081 0.81276 0.81845 0.85581 Alpha virt. eigenvalues -- 0.86311 0.88950 0.90679 0.91599 0.94006 Alpha virt. eigenvalues -- 0.98624 0.98715 0.99678 1.04301 1.06811 Alpha virt. eigenvalues -- 1.07073 1.08504 1.12150 1.14715 1.15499 Alpha virt. eigenvalues -- 1.16302 1.18452 1.20481 1.20983 1.24364 Alpha virt. eigenvalues -- 1.27277 1.34637 1.35451 1.42496 1.43420 Alpha virt. eigenvalues -- 1.45198 1.50021 1.53805 1.57029 1.59091 Alpha virt. eigenvalues -- 1.60321 1.66067 1.71517 1.73299 1.75093 Alpha virt. eigenvalues -- 1.76457 1.79456 1.89352 1.96742 2.00086 Alpha virt. eigenvalues -- 2.05103 2.06589 2.10107 2.10110 2.13349 Alpha virt. eigenvalues -- 2.15216 2.20053 2.21098 2.28258 2.29274 Alpha virt. eigenvalues -- 2.31685 2.37432 2.38287 2.45556 2.48257 Alpha virt. eigenvalues -- 2.51291 2.53629 2.61888 2.65832 2.66889 Alpha virt. eigenvalues -- 2.68008 2.71953 2.74553 2.80221 2.87444 Alpha virt. eigenvalues -- 2.89942 2.93420 2.95841 2.98084 3.02598 Alpha virt. eigenvalues -- 3.16454 3.17118 3.17214 3.20209 3.20675 Alpha virt. eigenvalues -- 3.23304 3.24530 3.25985 3.29839 3.31890 Alpha virt. eigenvalues -- 3.35584 3.37091 3.38082 3.39960 3.40292 Alpha virt. eigenvalues -- 3.42828 3.49230 3.52703 3.55474 3.58849 Alpha virt. eigenvalues -- 3.60201 3.60876 3.62679 3.65909 3.73996 Alpha virt. eigenvalues -- 3.86562 3.89250 3.95770 4.05768 4.17442 Alpha virt. eigenvalues -- 4.19758 4.22792 4.23118 4.49635 4.79040 Alpha virt. eigenvalues -- 4.97150 5.04376 5.25714 5.38890 5.73580 Alpha virt. eigenvalues -- 6.06839 6.75705 6.86095 6.91518 6.98826 Alpha virt. eigenvalues -- 7.02940 7.09350 7.20155 7.24087 7.41621 Alpha virt. eigenvalues -- 7.48995 23.48974 23.91743 24.01659 24.17537 Alpha virt. eigenvalues -- 24.73785 49.98439 49.99733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136554 0.104020 -0.050244 -0.157775 0.057692 0.000422 2 O 0.104020 8.292112 0.226411 -0.061877 -0.005658 0.000066 3 C -0.050244 0.226411 5.042453 -0.323529 0.455167 0.017323 4 C -0.157775 -0.061877 -0.323529 6.230982 -0.129273 -0.087374 5 C 0.057692 -0.005658 0.455167 -0.129273 5.552306 0.455097 6 H 0.000422 0.000066 0.017323 -0.087374 0.455097 0.433195 7 O -0.042641 -0.061471 0.366743 -0.013839 0.008726 -0.000141 8 C 0.107487 -0.027276 0.025574 -0.016429 0.001097 0.000045 9 H -0.044027 0.009863 0.003079 0.001056 -0.000090 0.000000 10 H -0.032822 -0.001805 -0.001944 0.001540 -0.000413 0.000000 11 H -0.032822 -0.001805 -0.001944 0.001540 -0.000413 0.000000 12 H 0.432546 -0.035287 -0.008030 0.010878 -0.002503 -0.000001 13 H 0.432546 -0.035287 -0.008030 0.010878 -0.002503 -0.000001 7 8 9 10 11 12 1 C -0.042641 0.107487 -0.044027 -0.032822 -0.032822 0.432546 2 O -0.061471 -0.027276 0.009863 -0.001805 -0.001805 -0.035287 3 C 0.366743 0.025574 0.003079 -0.001944 -0.001944 -0.008030 4 C -0.013839 -0.016429 0.001056 0.001540 0.001540 0.010878 5 C 0.008726 0.001097 -0.000090 -0.000413 -0.000413 -0.002503 6 H -0.000141 0.000045 0.000000 0.000000 0.000000 -0.000001 7 O 8.188273 0.012602 0.000391 -0.000218 -0.000218 0.000448 8 C 0.012602 5.247560 0.410352 0.410037 0.410037 -0.044099 9 H 0.000391 0.410352 0.537793 -0.025485 -0.025485 -0.003215 10 H -0.000218 0.410037 -0.025485 0.550500 -0.030614 0.006684 11 H -0.000218 0.410037 -0.025485 -0.030614 0.550500 -0.006896 12 H 0.000448 -0.044099 -0.003215 0.006684 -0.006896 0.551177 13 H 0.000448 -0.044099 -0.003215 -0.006896 0.006684 -0.042072 13 1 C 0.432546 2 O -0.035287 3 C -0.008030 4 C 0.010878 5 C -0.002503 6 H -0.000001 7 O 0.000448 8 C -0.044099 9 H -0.003215 10 H -0.006896 11 H 0.006684 12 H -0.042072 13 H 0.551177 Mulliken charges: 1 1 C 0.089065 2 O -0.402003 3 C 0.256972 4 C 0.533220 5 C -0.389232 6 H 0.181369 7 O -0.459100 8 C -0.492888 9 H 0.138985 10 H 0.131437 11 H 0.131437 12 H 0.140369 13 H 0.140369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.369803 2 O -0.402003 3 C 0.256972 4 C 0.533220 5 C -0.207863 7 O -0.459100 8 C -0.091029 Electronic spatial extent (au): = 935.8865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8907 Y= 2.3761 Z= 0.0000 Tot= 2.5376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3325 YY= -43.0378 ZZ= -40.9062 XY= -9.6921 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0930 YY= -4.6123 ZZ= -2.4807 XY= -9.6921 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.5090 YYY= 15.9670 ZZZ= -0.0000 XYY= 5.8423 XXY= -13.6283 XXZ= -0.0000 XZZ= -5.2822 YZZ= 2.0256 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.4292 YYYY= -657.7054 ZZZZ= -55.4725 XXXY= 90.0879 XXXZ= -0.0000 YYYX= 164.7960 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -161.9953 XXZZ= -111.6732 YYZZ= -116.7086 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 67.6108 N-N= 2.724413769490D+02 E-N=-1.350650539496D+03 KE= 3.433073795554D+02 Symmetry A' KE= 3.285081964056D+02 Symmetry A" KE= 1.479918314972D+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 0.003260527 -0.001719231 -0.000000000 2 8 -0.001733183 0.005507097 0.000000000 3 6 -0.004675871 -0.007518487 0.000000000 4 6 0.002030524 -0.000201773 0.000000000 5 6 -0.000150022 0.000127402 0.000000000 6 1 -0.001297352 0.000337204 0.000000000 7 8 0.003524197 0.003929855 0.000000000 8 6 -0.000090256 -0.000031303 -0.000000000 9 1 -0.000260517 0.000363322 -0.000000000 10 1 0.000184914 0.000076130 0.000223915 11 1 0.000184914 0.000076130 -0.000223915 12 1 -0.000488937 -0.000473174 -0.000164022 13 1 -0.000488937 -0.000473174 0.000164022 ------------------------------------------------------------------- Cartesian Forces: Max 0.007518487 RMS 0.002028908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005237962 RMS 0.001156608 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00582 0.00582 0.00608 0.00995 0.01785 Eigenvalues --- 0.02465 0.04758 0.04758 0.05381 0.05634 Eigenvalues --- 0.05674 0.05862 0.11280 0.13580 0.16000 Eigenvalues --- 0.16000 0.16000 0.21932 0.25000 0.25000 Eigenvalues --- 0.25000 0.31154 0.34560 0.34675 0.34675 Eigenvalues --- 0.34695 0.34695 0.37901 0.38034 0.38302 Eigenvalues --- 0.56861 1.01728 1.05712 RFO step: Lambda=-1.36361121D-04 EMin= 5.82387719D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01446742 RMS(Int)= 0.00019745 Iteration 2 RMS(Cart)= 0.00021921 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 7.22D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74509 0.00291 0.00000 0.00768 0.00768 2.75277 R2 2.85719 -0.00049 0.00000 -0.00157 -0.00157 2.85562 R3 2.06173 -0.00026 0.00000 -0.00076 -0.00106 2.06066 R4 2.06173 -0.00026 0.00000 -0.00076 -0.00106 2.06066 R5 2.53514 -0.00326 0.00000 -0.00573 -0.00573 2.52942 R6 2.73928 -0.00049 0.00000 -0.00128 -0.00128 2.73801 R7 2.27955 0.00524 0.00000 0.00515 0.00515 2.28469 R8 2.26435 0.00152 0.00000 0.00144 0.00144 2.26579 R9 2.01015 0.00134 0.00000 0.00352 0.00349 2.01364 R10 2.06396 -0.00037 0.00000 -0.00108 -0.00108 2.06288 R11 2.06206 0.00007 0.00000 0.00019 0.00033 2.06239 R12 2.06206 0.00007 0.00000 0.00019 0.00033 2.06239 A1 1.87653 0.00048 0.00000 0.00121 0.00121 1.87774 A2 1.89070 -0.00014 0.00000 -0.00117 -0.00054 1.89016 A3 1.89070 -0.00014 0.00000 -0.00117 -0.00054 1.89016 A4 1.95977 -0.00038 0.00000 -0.00244 -0.00232 1.95745 A5 1.95977 -0.00038 0.00000 -0.00244 -0.00232 1.95745 A6 1.88421 0.00056 0.00000 0.00597 0.00453 1.88875 A7 2.02070 0.00298 0.00000 0.01192 0.01192 2.03262 A8 1.94110 0.00007 0.00000 0.00029 0.00029 1.94139 A9 2.18313 0.00070 0.00000 0.00279 0.00279 2.18591 A10 2.15896 -0.00077 0.00000 -0.00307 -0.00307 2.15589 A11 1.91064 -0.00039 0.00000 -0.00344 -0.00344 1.90720 A12 1.93846 -0.00004 0.00000 0.00025 0.00028 1.93875 A13 1.93846 -0.00004 0.00000 0.00025 0.00028 1.93875 A14 1.89053 0.00011 0.00000 -0.00027 0.00028 1.89081 A15 1.89053 0.00011 0.00000 -0.00027 0.00028 1.89081 A16 1.89394 0.00026 0.00000 0.00350 0.00235 1.89629 A17 3.19493 -0.00023 0.00000 -0.00480 -0.00459 3.19034 A18 3.13990 -0.00018 0.00000 -0.02961 -0.02825 3.11164 A19 3.12081 0.00004 0.00000 0.00092 0.00203 3.12283 A20 3.14243 0.00003 0.00000 0.00476 0.01304 3.15547 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01984 -0.00026 0.00000 -0.00290 -0.00239 -1.02223 D3 1.01984 0.00026 0.00000 0.00290 0.00239 1.02223 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.05475 -0.00014 0.00000 -0.00240 -0.00168 -1.05644 D6 1.05475 0.00014 0.00000 0.00239 0.00168 1.05644 D7 1.06357 0.00009 0.00000 0.00210 0.00125 1.06483 D8 -3.13277 -0.00005 0.00000 -0.00029 -0.00043 -3.13320 D9 -1.02327 0.00023 0.00000 0.00450 0.00294 -1.02033 D10 -1.06357 -0.00009 0.00000 -0.00211 -0.00125 -1.06483 D11 1.02327 -0.00023 0.00000 -0.00450 -0.00294 1.02033 D12 3.13277 0.00005 0.00000 0.00029 0.00043 3.13320 D13 3.14159 -0.00000 0.00000 -0.00001 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005238 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.064553 0.001800 NO RMS Displacement 0.014544 0.001200 NO Predicted change in Energy=-6.758204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006031 -0.001542 0.000000 2 8 0 -1.360164 0.503918 0.000000 3 6 0 -1.503736 1.834706 0.000000 4 6 0 -2.902760 2.211557 0.000000 5 6 0 -4.043272 2.581477 0.000000 6 1 0 -5.066579 2.878610 0.000000 7 8 0 -0.596861 2.634255 0.000000 8 6 0 -0.065597 -1.510973 0.000000 9 1 0 0.946605 -1.919748 0.000000 10 1 0 -0.584633 -1.879356 0.886558 11 1 0 -0.584633 -1.879356 -0.886558 12 1 0 0.514451 0.386000 -0.883410 13 1 0 0.514451 0.386000 0.883410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456701 0.000000 3 C 2.377226 1.338510 0.000000 4 C 3.654979 2.301224 1.448891 0.000000 5 C 4.803003 3.393422 2.647057 1.199003 0.000000 6 H 5.833237 4.401894 3.712626 2.264305 1.065573 7 O 2.703868 2.262955 1.209007 2.344321 3.446815 8 C 1.511130 2.394930 3.641677 4.680462 5.707017 9 H 2.136397 3.345944 4.483313 5.646706 6.720111 10 H 2.158947 2.658464 3.927466 4.784899 5.713772 11 H 2.158947 2.658464 3.927466 4.784899 5.713772 12 H 1.090456 2.075693 2.636710 3.973714 5.135501 13 H 1.090456 2.075693 2.636710 3.973714 5.135501 6 7 8 9 10 6 H 0.000000 7 O 4.476393 0.000000 8 C 6.654191 4.179133 0.000000 9 H 7.693024 4.808454 1.091627 0.000000 10 H 6.596368 4.599871 1.091370 1.769832 0.000000 11 H 6.596368 4.599871 1.091370 1.769832 1.773116 12 H 6.175874 2.658962 2.171491 2.506720 3.077760 13 H 6.175874 2.658962 2.171491 2.506720 2.517902 11 12 13 11 H 0.000000 12 H 2.517902 0.000000 13 H 3.077760 1.766820 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361668 1.047653 0.000000 2 8 0 0.000000 0.530120 0.000000 3 6 0 0.131786 -0.801887 0.000000 4 6 0 1.527420 -1.191107 0.000000 5 6 0 2.664613 -1.571107 0.000000 6 1 0 3.685251 -1.877286 0.000000 7 8 0 -0.782130 -1.593377 0.000000 8 6 0 -1.276682 2.556391 0.000000 9 1 0 -2.285226 2.974109 0.000000 10 1 0 -0.754405 2.920165 0.886558 11 1 0 -0.754405 2.920165 -0.886558 12 1 0 -1.873498 0.664626 -0.883410 13 1 0 -1.873498 0.664626 0.883410 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4224659 1.4839409 1.2238555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.1931659819 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.361668 1.047653 0.000000 2 O 2 1.7500 1.100 0.000000 0.530120 0.000000 3 C 3 1.9255 1.100 0.131786 -0.801887 0.000000 4 C 4 1.9255 1.100 1.527420 -1.191107 0.000000 5 C 5 1.9255 1.100 2.664613 -1.571107 0.000000 6 H 6 1.4430 1.100 3.685251 -1.877286 0.000000 7 O 7 1.7500 1.100 -0.782130 -1.593377 0.000000 8 C 8 1.9255 1.100 -1.276682 2.556391 0.000000 9 H 9 1.4430 1.100 -2.285226 2.974109 0.000000 10 H 10 1.4430 1.100 -0.754405 2.920165 0.886558 11 H 11 1.4430 1.100 -0.754405 2.920165 -0.886558 12 H 12 1.4430 1.100 -1.873498 0.664626 -0.883410 13 H 13 1.4430 1.100 -1.873498 0.664626 0.883410 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.22D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.83D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385320/Gau-506853.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 -0.000000 0.004776 Ang= 0.55 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') 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') 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= 4793088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1139 911. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 785 666. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -344.641822697 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0039 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 0.001687600 -0.000338829 0.000000000 2 8 -0.000855106 0.002676571 -0.000000000 3 6 -0.001127783 -0.003705857 -0.000000000 4 6 0.000203394 0.000266632 0.000000000 5 6 -0.000461676 -0.001147452 -0.000000000 6 1 0.000292223 0.000770865 -0.000000000 7 8 0.001415763 0.001265256 0.000000000 8 6 -0.000732643 -0.000021741 0.000000000 9 1 0.000058040 0.000073920 -0.000000000 10 1 0.000178988 0.000024942 0.000011541 11 1 0.000178988 0.000024942 -0.000011541 12 1 -0.000418894 0.000055376 -0.000213596 13 1 -0.000418894 0.000055376 0.000213596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705857 RMS 0.000917779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578800 RMS 0.000553578 Search for a local minimum. Step number 2 out of a maximum of 57 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= -5.64D-05 DEPred=-6.76D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.0454D-01 1.1153D-01 Trust test= 8.35D-01 RLast= 3.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.00608 0.00995 0.01098 0.01787 Eigenvalues --- 0.02465 0.04742 0.04937 0.05388 0.05417 Eigenvalues --- 0.05698 0.05886 0.11471 0.13580 0.15604 Eigenvalues --- 0.16000 0.16015 0.21556 0.22777 0.25000 Eigenvalues --- 0.25580 0.30859 0.32719 0.34596 0.34675 Eigenvalues --- 0.34690 0.34695 0.34937 0.38143 0.38294 Eigenvalues --- 0.51736 0.91704 1.05863 RFO step: Lambda=-3.27341678D-04 EMin= 5.71340022D-03 Quartic linear search produced a step of -0.14555. Iteration 1 RMS(Cart)= 0.03470073 RMS(Int)= 0.00266712 Iteration 2 RMS(Cart)= 0.00272224 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 ClnCor: largest displacement from symmetrization is 4.52D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75277 0.00055 -0.00112 0.02121 0.02008 2.77284 R2 2.85562 -0.00009 0.00023 -0.00435 -0.00412 2.85150 R3 2.06066 -0.00000 0.00015 -0.00273 -0.00062 2.06005 R4 2.06066 -0.00000 0.00015 -0.00273 -0.00062 2.06005 R5 2.52942 -0.00258 0.00083 -0.01879 -0.01796 2.51146 R6 2.73801 -0.00006 0.00019 -0.00345 -0.00329 2.73472 R7 2.28469 0.00190 -0.00075 0.01499 0.01423 2.29892 R8 2.26579 0.00005 -0.00021 0.00378 0.00357 2.26936 R9 2.01364 -0.00006 -0.00051 0.00894 0.00721 2.02085 R10 2.06288 0.00003 0.00016 -0.00275 -0.00261 2.06027 R11 2.06239 -0.00009 -0.00005 0.00062 -0.00011 2.06229 R12 2.06239 -0.00009 -0.00005 0.00062 -0.00011 2.06229 A1 1.87774 0.00001 -0.00018 0.00230 0.00212 1.87986 A2 1.89016 -0.00021 0.00008 -0.00396 -0.00751 1.88265 A3 1.89016 -0.00021 0.00008 -0.00396 -0.00751 1.88265 A4 1.95745 0.00009 0.00034 -0.00494 -0.00546 1.95199 A5 1.95745 0.00009 0.00034 -0.00494 -0.00546 1.95199 A6 1.88875 0.00019 -0.00066 0.01520 0.02308 1.91182 A7 2.03262 -0.00045 -0.00174 0.02946 0.02772 2.06035 A8 1.94139 0.00025 -0.00004 0.00162 0.00158 1.94297 A9 2.18591 -0.00011 -0.00041 0.00687 0.00647 2.19238 A10 2.15589 -0.00014 0.00045 -0.00849 -0.00805 2.14783 A11 1.90720 -0.00019 0.00050 -0.01048 -0.00999 1.89721 A12 1.93875 0.00004 -0.00004 0.00123 0.00082 1.93957 A13 1.93875 0.00004 -0.00004 0.00123 0.00082 1.93957 A14 1.89081 0.00001 -0.00004 0.00017 -0.00307 1.88774 A15 1.89081 0.00001 -0.00004 0.00017 -0.00307 1.88774 A16 1.89629 0.00009 -0.00034 0.00771 0.01420 1.91049 A17 3.19034 0.00067 0.00067 0.00013 0.00033 3.19068 A18 3.11164 0.00159 0.00411 0.14880 0.14219 3.25383 A19 3.12283 -0.00013 -0.00029 0.00280 0.00008 3.12291 A20 3.15547 -0.00026 -0.00190 -0.00294 -0.07830 3.07717 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02223 -0.00000 0.00035 -0.00686 -0.00959 -1.03182 D3 1.02223 0.00000 -0.00035 0.00685 0.00959 1.03182 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.05644 -0.00008 0.00025 -0.00574 -0.00962 -1.06606 D6 1.05644 0.00008 -0.00025 0.00573 0.00962 1.06606 D7 1.06483 0.00019 -0.00018 0.00630 0.01105 1.07588 D8 -3.13320 0.00011 0.00006 0.00056 0.00143 -3.13178 D9 -1.02033 0.00028 -0.00043 0.01203 0.02067 -0.99966 D10 -1.06483 -0.00019 0.00018 -0.00630 -0.01105 -1.07588 D11 1.02033 -0.00028 0.00043 -0.01204 -0.02067 0.99966 D12 3.13320 -0.00011 -0.00006 -0.00056 -0.00143 3.13178 D13 3.14159 -0.00000 0.00000 -0.00001 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.162651 0.001800 NO RMS Displacement 0.033768 0.001200 NO Predicted change in Energy=-1.401269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020954 -0.007871 0.000000 2 8 0 -1.350716 0.513247 0.000000 3 6 0 -1.518359 1.831637 0.000000 4 6 0 -2.922050 2.183628 0.000000 5 6 0 -4.070524 2.534555 0.000000 6 1 0 -5.049597 2.964681 0.000000 7 8 0 -0.626627 2.659152 0.000000 8 6 0 -0.060503 -1.514621 0.000000 9 1 0 0.951803 -1.919439 0.000000 10 1 0 -0.573277 -1.880862 0.891010 11 1 0 -0.573277 -1.880862 -0.891010 12 1 0 0.522751 0.371154 -0.890461 13 1 0 0.522751 0.371154 0.890461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467325 0.000000 3 C 2.398598 1.329006 0.000000 4 C 3.669324 2.293309 1.447151 0.000000 5 C 4.817065 3.388664 2.647195 1.200892 0.000000 6 H 5.877632 4.437482 3.708562 2.266385 1.069389 7 O 2.744517 2.264777 1.216538 2.344161 3.446149 8 C 1.508950 2.403517 3.650039 4.676055 5.698780 9 H 2.126164 3.349560 4.491355 5.642862 6.712811 10 H 2.157568 2.670218 3.933157 4.778149 5.702678 11 H 2.157568 2.670218 3.933157 4.778149 5.702678 12 H 1.090129 2.079180 2.663092 3.993073 5.154745 13 H 1.090129 2.079180 2.663092 3.993073 5.154745 6 7 8 9 10 6 H 0.000000 7 O 4.433510 0.000000 8 C 6.704864 4.211991 0.000000 9 H 7.737663 4.843030 1.090248 0.000000 10 H 6.656622 4.626928 1.091315 1.766707 0.000000 11 H 6.656622 4.626928 1.091315 1.766707 1.782019 12 H 6.210504 2.710890 2.165468 2.494760 3.073514 13 H 6.210504 2.710890 2.165468 2.494760 2.504566 11 12 13 11 H 0.000000 12 H 2.504566 0.000000 13 H 3.073514 1.780922 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349574 1.093273 0.000000 2 8 0 0.000000 0.517346 0.000000 3 6 0 0.114420 -0.806726 0.000000 4 6 0 1.502799 -1.214953 0.000000 5 6 0 2.636211 -1.611841 0.000000 6 1 0 3.597170 -2.081042 0.000000 7 8 0 -0.809910 -1.597662 0.000000 8 6 0 -1.207512 2.595521 0.000000 9 1 0 -2.202695 3.040773 0.000000 10 1 0 -0.680406 2.940817 0.891010 11 1 0 -0.680406 2.940817 -0.891010 12 1 0 -1.866226 0.734761 -0.890461 13 1 0 -1.866226 0.734761 0.890461 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3609769 1.4790390 1.2185232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6584183584 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.349574 1.093273 0.000000 2 O 2 1.7500 1.100 -0.000000 0.517346 0.000000 3 C 3 1.9255 1.100 0.114420 -0.806726 0.000000 4 C 4 1.9255 1.100 1.502799 -1.214953 0.000000 5 C 5 1.9255 1.100 2.636211 -1.611841 0.000000 6 H 6 1.4430 1.100 3.597170 -2.081042 0.000000 7 O 7 1.7500 1.100 -0.809910 -1.597662 0.000000 8 C 8 1.9255 1.100 -1.207512 2.595521 0.000000 9 H 9 1.4430 1.100 -2.202695 3.040773 0.000000 10 H 10 1.4430 1.100 -0.680406 2.940817 0.891010 11 H 11 1.4430 1.100 -0.680406 2.940817 -0.891010 12 H 12 1.4430 1.100 -1.866226 0.734761 -0.890461 13 H 13 1.4430 1.100 -1.866226 0.734761 0.890461 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-06 NBF= 155 70 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 155 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385320/Gau-506853.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999930 -0.000000 0.000000 0.011847 Ang= 1.36 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') 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') 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= 4945968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1102 926. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1132 1102. Error on total polarization charges = 0.01140 SCF Done: E(RB3LYP) = -344.641216439 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.002693128 0.003123029 0.000000000 2 8 0.001587670 -0.005808453 -0.000000000 3 6 0.007057279 0.004922363 0.000000000 4 6 -0.004239010 0.000844312 0.000000000 5 6 0.002319368 0.005384837 -0.000000000 6 1 0.001140545 -0.004276372 0.000000000 7 8 -0.004986766 -0.005432717 0.000000000 8 6 -0.000952416 0.000187889 0.000000000 9 1 0.001046276 -0.000596659 0.000000000 10 1 -0.000477253 -0.000282127 -0.000685220 11 1 -0.000477253 -0.000282127 0.000685220 12 1 0.000337344 0.001108013 0.000918173 13 1 0.000337344 0.001108013 -0.000918173 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057279 RMS 0.002595086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007422585 RMS 0.002143898 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 6.06D-04 DEPred=-1.40D-04 R=-4.33D+00 Trust test=-4.33D+00 RLast= 1.75D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.00608 0.00995 0.01791 0.02465 Eigenvalues --- 0.03583 0.04700 0.04753 0.05439 0.05660 Eigenvalues --- 0.05971 0.07471 0.11509 0.13567 0.15681 Eigenvalues --- 0.15991 0.16000 0.21879 0.23610 0.25000 Eigenvalues --- 0.28243 0.31001 0.33252 0.34569 0.34647 Eigenvalues --- 0.34675 0.34695 0.34963 0.38201 0.38375 Eigenvalues --- 0.50321 0.94494 1.06028 RFO step: Lambda=-2.62015609D-05 EMin= 5.20533532D-03 Quartic linear search produced a step of -0.81504. Iteration 1 RMS(Cart)= 0.02683571 RMS(Int)= 0.00190430 Iteration 2 RMS(Cart)= 0.00190604 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 ClnCor: largest displacement from symmetrization is 6.69D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77284 -0.00423 -0.01636 0.00021 -0.01615 2.75669 R2 2.85150 0.00101 0.00336 0.00013 0.00349 2.85499 R3 2.06005 -0.00021 0.00050 -0.00005 0.00024 2.06029 R4 2.06005 -0.00021 0.00050 -0.00005 0.00024 2.06029 R5 2.51146 0.00126 0.01464 -0.00393 0.01071 2.52216 R6 2.73472 0.00124 0.00268 0.00029 0.00297 2.73769 R7 2.29892 -0.00735 -0.01160 0.00087 -0.01073 2.28819 R8 2.26936 -0.00298 -0.00291 -0.00027 -0.00318 2.26618 R9 2.02085 -0.00276 -0.00588 -0.00105 -0.00696 2.01389 R10 2.06027 0.00119 0.00212 0.00053 0.00266 2.06293 R11 2.06229 -0.00025 0.00009 -0.00036 -0.00012 2.06217 R12 2.06229 -0.00024 0.00009 -0.00035 -0.00012 2.06217 A1 1.87986 -0.00142 -0.00173 -0.00157 -0.00329 1.87657 A2 1.88265 0.00009 0.00612 -0.00298 0.00357 1.88621 A3 1.88265 0.00009 0.00612 -0.00298 0.00357 1.88621 A4 1.95199 0.00126 0.00445 0.00225 0.00677 1.95877 A5 1.95199 0.00126 0.00445 0.00225 0.00677 1.95877 A6 1.91182 -0.00135 -0.01881 0.00253 -0.01720 1.89462 A7 2.06035 -0.00742 -0.02260 -0.00505 -0.02764 2.03270 A8 1.94297 0.00207 -0.00129 0.00236 0.00107 1.94404 A9 2.19238 -0.00171 -0.00527 -0.00118 -0.00645 2.18593 A10 2.14783 -0.00036 0.00656 -0.00118 0.00538 2.15322 A11 1.89721 0.00025 0.00814 -0.00126 0.00689 1.90409 A12 1.93957 0.00037 -0.00067 0.00069 0.00002 1.93959 A13 1.93957 0.00037 -0.00067 0.00070 0.00002 1.93959 A14 1.88774 -0.00009 0.00250 -0.00054 0.00230 1.89004 A15 1.88774 -0.00009 0.00250 -0.00053 0.00230 1.89004 A16 1.91049 -0.00083 -0.01157 0.00086 -0.01132 1.89917 A17 3.19068 -0.00212 -0.00027 0.00183 0.00148 3.19215 A18 3.25383 -0.00662 -0.11589 0.00008 -0.11406 3.13977 A19 3.12291 0.00043 -0.00006 -0.00049 -0.00094 3.12198 A20 3.07717 0.00109 0.06382 -0.00919 0.06531 3.14248 D1 3.14159 -0.00000 0.00000 -0.00005 0.00000 3.14159 D2 -1.03182 0.00074 0.00782 0.00006 0.00824 -1.02358 D3 1.03182 -0.00075 -0.00782 -0.00016 -0.00824 1.02358 D4 3.14159 -0.00000 0.00000 -0.00004 0.00000 3.14159 D5 -1.06606 0.00027 0.00784 -0.00108 0.00721 -1.05885 D6 1.06606 -0.00028 -0.00784 0.00098 -0.00721 1.05885 D7 1.07588 0.00005 -0.00901 0.00329 -0.00623 1.06965 D8 -3.13178 0.00032 -0.00116 0.00225 0.00098 -3.13080 D9 -0.99966 -0.00023 -0.01685 0.00432 -0.01344 -1.01310 D10 -1.07588 -0.00005 0.00901 -0.00337 0.00623 -1.06965 D11 0.99966 0.00022 0.01685 -0.00441 0.01344 1.01310 D12 3.13178 -0.00033 0.00116 -0.00234 -0.00098 3.13080 D13 3.14159 -0.00001 0.00000 -0.00011 0.00000 3.14159 D14 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 D15 3.14159 0.00001 0.00000 0.00007 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007423 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.113437 0.001800 NO RMS Displacement 0.027016 0.001200 NO Predicted change in Energy=-5.487942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007500 -0.002138 0.000000 2 8 0 -1.361961 0.500470 0.000000 3 6 0 -1.508690 1.827051 0.000000 4 6 0 -2.907566 2.203798 0.000000 5 6 0 -4.047587 2.575895 0.000000 6 1 0 -5.061315 2.904653 0.000000 7 8 0 -0.602600 2.630282 0.000000 8 6 0 -0.061928 -1.511338 0.000000 9 1 0 0.952150 -1.915511 0.000000 10 1 0 -0.578110 -1.881397 0.887379 11 1 0 -0.578110 -1.881397 -0.887379 12 1 0 0.510811 0.387599 -0.885124 13 1 0 0.510811 0.387599 0.885124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458779 0.000000 3 C 2.375871 1.334671 0.000000 4 C 3.655649 2.300049 1.448721 0.000000 5 C 4.805204 3.394109 2.647029 1.199209 0.000000 6 H 5.843143 4.411952 3.712462 2.264913 1.065705 7 O 2.702195 2.261135 1.210859 2.344090 3.445416 8 C 1.510796 2.395299 3.638401 4.679732 5.708848 9 H 2.133860 3.345455 4.479119 5.645008 6.720870 10 H 2.159165 2.659915 3.925048 4.785669 5.717706 11 H 2.159165 2.659915 3.925048 4.785669 5.717706 12 H 1.090257 2.074477 2.633220 3.970809 5.133329 13 H 1.090257 2.074477 2.633220 3.970809 5.133329 6 7 8 9 10 6 H 0.000000 7 O 4.467149 0.000000 8 C 6.670446 4.176762 0.000000 9 H 7.706863 4.804319 1.091654 0.000000 10 H 6.617616 4.598183 1.091251 1.769266 0.000000 11 H 6.617616 4.598183 1.091251 1.769266 1.774757 12 H 6.177992 2.655702 2.171966 2.506500 3.078288 13 H 6.177992 2.655702 2.171966 2.506500 2.516763 11 12 13 11 H 0.000000 12 H 2.516763 0.000000 13 H 3.078288 1.770248 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364888 1.045355 0.000000 2 8 0 -0.000000 0.530459 0.000000 3 6 0 0.134800 -0.797388 0.000000 4 6 0 1.530234 -1.186693 0.000000 5 6 0 2.666864 -1.569021 0.000000 6 1 0 3.677597 -1.906877 0.000000 7 8 0 -0.778473 -1.592443 0.000000 8 6 0 -1.281898 2.553870 0.000000 9 1 0 -2.292302 2.967141 0.000000 10 1 0 -0.762411 2.919274 0.887379 11 1 0 -0.762411 2.919274 -0.887379 12 1 0 -1.871681 0.660157 -0.885124 13 1 0 -1.871681 0.660157 0.885124 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4460884 1.4829239 1.2240716 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2364749397 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.364888 1.045355 0.000000 2 O 2 1.7500 1.100 -0.000000 0.530459 0.000000 3 C 3 1.9255 1.100 0.134800 -0.797388 0.000000 4 C 4 1.9255 1.100 1.530234 -1.186693 0.000000 5 C 5 1.9255 1.100 2.666864 -1.569021 0.000000 6 H 6 1.4430 1.100 3.677597 -1.906877 0.000000 7 O 7 1.7500 1.100 -0.778473 -1.592443 0.000000 8 C 8 1.9255 1.100 -1.281898 2.553870 0.000000 9 H 9 1.4430 1.100 -2.292302 2.967141 0.000000 10 H 10 1.4430 1.100 -0.762411 2.919274 0.887379 11 H 11 1.4430 1.100 -0.762411 2.919274 -0.887379 12 H 12 1.4430 1.100 -1.871681 0.660157 -0.885124 13 H 13 1.4430 1.100 -1.871681 0.660157 0.885124 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.15D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.77D-07 NBFU= 154 70 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385320/Gau-506853.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000613 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999922 0.000000 -0.000000 -0.012461 Ang= -1.43 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') 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') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Inv3: Mode=1 IEnd= 4755243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1079 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1160 881. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -344.641866919 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0039 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 0.000198222 -0.000119785 0.000000000 2 8 -0.000306445 0.000286691 0.000000000 3 6 0.000238930 -0.000533737 -0.000000000 4 6 -0.000463390 0.000303233 -0.000000000 5 6 0.000226746 0.000022410 -0.000000000 6 1 0.000151814 -0.000094314 0.000000000 7 8 -0.000124818 0.000087794 0.000000000 8 6 -0.000047538 0.000049373 0.000000000 9 1 0.000064983 -0.000111897 0.000000000 10 1 0.000015662 0.000023648 -0.000067863 11 1 0.000015662 0.000023648 0.000067863 12 1 0.000015086 0.000031469 0.000052271 13 1 0.000015086 0.000031469 -0.000052271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533737 RMS 0.000162172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379580 RMS 0.000108147 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.42D-05 DEPred=-5.49D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 2.5227D-01 1.0935D-01 Trust test= 8.06D-01 RLast= 3.65D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.00608 0.00995 0.01787 0.02465 Eigenvalues --- 0.03575 0.04737 0.04916 0.05408 0.05658 Eigenvalues --- 0.05908 0.07417 0.11458 0.13571 0.15799 Eigenvalues --- 0.15995 0.16000 0.21443 0.22211 0.25018 Eigenvalues --- 0.28316 0.30922 0.32171 0.34502 0.34619 Eigenvalues --- 0.34675 0.34695 0.34972 0.38227 0.38626 Eigenvalues --- 0.49481 0.95235 1.06318 RFO step: Lambda=-1.77061395D-06 EMin= 5.23716990D-03 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.00108294 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.33D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75669 0.00029 -0.00001 0.00109 0.00109 2.75778 R2 2.85499 0.00001 0.00000 -0.00004 -0.00003 2.85496 R3 2.06029 -0.00002 0.00000 -0.00010 -0.00010 2.06019 R4 2.06029 -0.00002 0.00000 -0.00010 -0.00010 2.06019 R5 2.52216 -0.00023 0.00001 -0.00081 -0.00080 2.52137 R6 2.73769 0.00015 0.00000 0.00035 0.00035 2.73804 R7 2.28819 -0.00004 -0.00001 0.00021 0.00020 2.28839 R8 2.26618 -0.00038 -0.00000 -0.00033 -0.00033 2.26585 R9 2.01389 -0.00017 -0.00000 -0.00039 -0.00039 2.01350 R10 2.06293 0.00010 -0.00000 0.00028 0.00028 2.06321 R11 2.06217 -0.00007 0.00000 -0.00021 -0.00022 2.06195 R12 2.06217 -0.00007 0.00000 -0.00021 -0.00022 2.06195 A1 1.87657 0.00000 0.00000 0.00010 0.00010 1.87667 A2 1.88621 -0.00001 0.00001 -0.00018 -0.00020 1.88602 A3 1.88621 -0.00001 0.00001 -0.00018 -0.00020 1.88602 A4 1.95877 0.00003 -0.00000 0.00026 0.00025 1.95902 A5 1.95877 0.00003 -0.00000 0.00026 0.00025 1.95902 A6 1.89462 -0.00005 -0.00001 -0.00027 -0.00024 1.89438 A7 2.03270 -0.00015 -0.00000 -0.00037 -0.00037 2.03233 A8 1.94404 0.00023 -0.00000 0.00099 0.00099 1.94502 A9 2.18593 0.00006 -0.00000 0.00030 0.00030 2.18624 A10 2.15322 -0.00029 0.00000 -0.00130 -0.00129 2.15193 A11 1.90409 0.00012 0.00001 0.00074 0.00074 1.90483 A12 1.93959 -0.00002 -0.00000 -0.00017 -0.00017 1.93942 A13 1.93959 -0.00002 -0.00000 -0.00017 -0.00017 1.93942 A14 1.89004 -0.00004 0.00000 -0.00011 -0.00012 1.88992 A15 1.89004 -0.00004 0.00000 -0.00011 -0.00012 1.88992 A16 1.89917 -0.00001 -0.00000 -0.00017 -0.00015 1.89902 A17 3.19215 -0.00001 -0.00000 0.00052 0.00049 3.19264 A18 3.13977 -0.00009 -0.00005 -0.00122 -0.00126 3.13851 A19 3.12198 0.00000 0.00000 -0.00010 -0.00024 3.12174 A20 3.14248 0.00002 0.00002 0.00057 0.00062 3.14310 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02358 0.00003 0.00000 0.00026 0.00025 -1.02334 D3 1.02358 -0.00003 -0.00000 -0.00026 -0.00025 1.02334 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05885 0.00002 0.00000 0.00023 0.00022 -1.05864 D6 1.05885 -0.00002 -0.00000 -0.00023 -0.00022 1.05864 D7 1.06965 -0.00001 -0.00001 0.00002 0.00003 1.06968 D8 -3.13080 0.00001 -0.00000 0.00025 0.00024 -3.13055 D9 -1.01310 -0.00003 -0.00001 -0.00021 -0.00019 -1.01328 D10 -1.06965 0.00001 0.00001 -0.00001 -0.00003 -1.06968 D11 1.01310 0.00003 0.00001 0.00022 0.00019 1.01328 D12 3.13080 -0.00001 0.00000 -0.00024 -0.00024 3.13055 D13 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.003221 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-8.846682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007524 -0.002375 0.000000 2 8 0 -1.362715 0.499779 0.000000 3 6 0 -1.509538 1.825926 0.000000 4 6 0 -2.908262 2.203956 0.000000 5 6 0 -4.047598 2.577583 0.000000 6 1 0 -5.061103 2.906357 0.000000 7 8 0 -0.603698 2.629598 0.000000 8 6 0 -0.061035 -1.511596 0.000000 9 1 0 0.953114 -1.915995 0.000000 10 1 0 -0.577168 -1.881725 0.887238 11 1 0 -0.577168 -1.881725 -0.887238 12 1 0 0.510523 0.387891 -0.885005 13 1 0 0.510523 0.387891 0.885005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459354 0.000000 3 C 2.375745 1.334250 0.000000 4 C 3.656461 2.300638 1.448908 0.000000 5 C 4.806266 3.394976 2.647024 1.199034 0.000000 6 H 5.843946 4.412447 3.712269 2.264529 1.065498 7 O 2.702013 2.261025 1.210965 2.343541 3.444293 8 C 1.510777 2.395830 3.638298 4.681028 5.710872 9 H 2.134498 3.346495 4.479579 5.646611 6.723047 10 H 2.158938 2.660045 3.924689 4.786855 5.719834 11 H 2.158938 2.660045 3.924689 4.786855 5.719834 12 H 1.090206 2.074794 2.632836 3.971072 5.133658 13 H 1.090206 2.074794 2.632836 3.971072 5.133658 6 7 8 9 10 6 H 0.000000 7 O 4.465989 0.000000 8 C 6.672255 4.176598 0.000000 9 H 7.708818 4.804797 1.091804 0.000000 10 H 6.619562 4.597818 1.091137 1.769216 0.000000 11 H 6.619562 4.597818 1.091137 1.769216 1.774476 12 H 6.178100 2.655178 2.172088 2.507392 3.078161 13 H 6.178100 2.655178 2.172088 2.507392 2.516790 11 12 13 11 H 0.000000 12 H 2.516790 0.000000 13 H 3.078161 1.770011 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366104 1.044279 0.000000 2 8 0 0.000000 0.530982 0.000000 3 6 0 0.136018 -0.796316 0.000000 4 6 0 1.531617 -1.185725 0.000000 5 6 0 2.667872 -1.568618 0.000000 6 1 0 3.678666 -1.905636 0.000000 7 8 0 -0.776337 -1.592584 0.000000 8 6 0 -1.285256 2.552892 0.000000 9 1 0 -2.296078 2.965536 0.000000 10 1 0 -0.766126 2.918805 0.887238 11 1 0 -0.766126 2.918805 -0.887238 12 1 0 -1.872264 0.658122 -0.885005 13 1 0 -1.872264 0.658122 0.885005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4549107 1.4820684 1.2238006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2298713223 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.366104 1.044279 0.000000 2 O 2 1.7500 1.100 -0.000000 0.530982 0.000000 3 C 3 1.9255 1.100 0.136018 -0.796316 0.000000 4 C 4 1.9255 1.100 1.531617 -1.185725 0.000000 5 C 5 1.9255 1.100 2.667872 -1.568618 0.000000 6 H 6 1.4430 1.100 3.678666 -1.905636 0.000000 7 O 7 1.7500 1.100 -0.776337 -1.592584 0.000000 8 C 8 1.9255 1.100 -1.285256 2.552892 0.000000 9 H 9 1.4430 1.100 -2.296078 2.965536 0.000000 10 H 10 1.4430 1.100 -0.766126 2.918805 0.887238 11 H 11 1.4430 1.100 -0.766126 2.918805 -0.887238 12 H 12 1.4430 1.100 -1.872264 0.658122 -0.885005 13 H 13 1.4430 1.100 -1.872264 0.658122 0.885005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.13D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.75D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385320/Gau-506853.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000419 Ang= -0.05 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') 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') 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= 4770363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1081 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 807 360. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -344.641867810 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0039 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 0.000094392 -0.000058995 0.000000000 2 8 -0.000091300 0.000003781 0.000000000 3 6 0.000157532 -0.000069791 -0.000000000 4 6 -0.000059491 0.000050085 0.000000000 5 6 0.000008735 0.000021989 -0.000000000 6 1 0.000017723 -0.000010043 0.000000000 7 8 -0.000082134 -0.000013743 -0.000000000 8 6 -0.000009805 0.000050612 -0.000000000 9 1 -0.000007179 -0.000007239 0.000000000 10 1 -0.000014299 -0.000009338 -0.000002665 11 1 -0.000014299 -0.000009338 0.000002665 12 1 0.000000062 0.000026010 0.000018470 13 1 0.000000062 0.000026010 -0.000018470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157532 RMS 0.000042299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072119 RMS 0.000027397 Search for a local minimum. Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -8.91D-07 DEPred=-8.85D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.99D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00523 0.00608 0.00995 0.01788 0.02465 Eigenvalues --- 0.03531 0.04723 0.04911 0.05407 0.05597 Eigenvalues --- 0.05904 0.07413 0.10861 0.13571 0.15818 Eigenvalues --- 0.15978 0.16000 0.18680 0.22797 0.25062 Eigenvalues --- 0.27714 0.30869 0.32707 0.34589 0.34675 Eigenvalues --- 0.34695 0.34750 0.35105 0.37817 0.38454 Eigenvalues --- 0.49906 0.94745 1.07285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.80677540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32105 -0.32105 Iteration 1 RMS(Cart)= 0.00030801 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.35D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75778 0.00005 0.00035 -0.00006 0.00029 2.75807 R2 2.85496 -0.00003 -0.00001 -0.00012 -0.00013 2.85483 R3 2.06019 -0.00000 -0.00003 0.00000 -0.00003 2.06016 R4 2.06019 -0.00000 -0.00003 0.00000 -0.00003 2.06016 R5 2.52137 -0.00004 -0.00026 0.00007 -0.00019 2.52118 R6 2.73804 0.00005 0.00011 0.00007 0.00018 2.73822 R7 2.28839 -0.00007 0.00006 -0.00009 -0.00003 2.28837 R8 2.26585 -0.00002 -0.00011 0.00007 -0.00003 2.26582 R9 2.01350 -0.00002 -0.00013 0.00007 -0.00006 2.01344 R10 2.06321 -0.00000 0.00009 -0.00009 -0.00000 2.06321 R11 2.06195 0.00001 -0.00007 0.00008 0.00001 2.06196 R12 2.06195 0.00001 -0.00007 0.00008 0.00001 2.06196 A1 1.87667 -0.00006 0.00003 -0.00036 -0.00033 1.87635 A2 1.88602 0.00001 -0.00006 -0.00003 -0.00010 1.88592 A3 1.88602 0.00001 -0.00006 -0.00003 -0.00010 1.88592 A4 1.95902 0.00004 0.00008 0.00025 0.00034 1.95935 A5 1.95902 0.00004 0.00008 0.00025 0.00034 1.95935 A6 1.89438 -0.00003 -0.00008 -0.00010 -0.00017 1.89421 A7 2.03233 -0.00007 -0.00012 -0.00016 -0.00028 2.03206 A8 1.94502 0.00004 0.00032 -0.00007 0.00024 1.94527 A9 2.18624 0.00003 0.00010 0.00011 0.00021 2.18645 A10 2.15193 -0.00007 -0.00041 -0.00004 -0.00045 2.15147 A11 1.90483 0.00001 0.00024 -0.00012 0.00012 1.90495 A12 1.93942 0.00001 -0.00006 0.00007 0.00002 1.93944 A13 1.93942 0.00001 -0.00006 0.00007 0.00002 1.93944 A14 1.88992 -0.00000 -0.00004 0.00004 -0.00000 1.88992 A15 1.88992 -0.00000 -0.00004 0.00004 -0.00000 1.88992 A16 1.89902 -0.00001 -0.00005 -0.00010 -0.00015 1.89888 A17 3.19264 0.00000 0.00016 0.00008 0.00023 3.19288 A18 3.13851 -0.00002 -0.00041 0.00002 -0.00039 3.13812 A19 3.12174 -0.00000 -0.00008 -0.00002 -0.00011 3.12163 A20 3.14310 0.00000 0.00020 0.00005 0.00019 3.14329 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02334 0.00001 0.00008 0.00008 0.00016 -1.02318 D3 1.02334 -0.00001 -0.00008 -0.00008 -0.00016 1.02318 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05864 0.00000 0.00007 0.00002 0.00008 -1.05855 D6 1.05864 -0.00000 -0.00007 -0.00001 -0.00008 1.05855 D7 1.06968 0.00001 0.00001 0.00012 0.00014 1.06981 D8 -3.13055 0.00001 0.00008 0.00014 0.00022 -3.13034 D9 -1.01328 0.00000 -0.00006 0.00011 0.00006 -1.01323 D10 -1.06968 -0.00001 -0.00001 -0.00012 -0.00014 -1.06981 D11 1.01328 -0.00000 0.00006 -0.00011 -0.00006 1.01323 D12 3.13055 -0.00001 -0.00008 -0.00014 -0.00022 3.13034 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-9.032552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3342 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4489 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.211 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.199 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0655 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0918 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.5255 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 108.0609 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.0609 -DE/DX = 0.0 ! ! A4 A(8,1,12) 112.2435 -DE/DX = 0.0 ! ! A5 A(8,1,13) 112.2435 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.54 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4442 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 111.4416 -DE/DX = 0.0 ! ! A9 A(2,3,7) 125.2621 -DE/DX = 0.0 ! ! A10 A(4,3,7) 123.2963 -DE/DX = -0.0001 ! ! A11 A(1,8,9) 109.139 -DE/DX = 0.0 ! ! A12 A(1,8,10) 111.1205 -DE/DX = 0.0 ! ! A13 A(1,8,11) 111.1205 -DE/DX = 0.0 ! ! A14 A(9,8,10) 108.2845 -DE/DX = 0.0 ! ! A15 A(9,8,11) 108.2845 -DE/DX = 0.0 ! ! A16 A(10,8,11) 108.8061 -DE/DX = 0.0 ! ! A17 L(3,4,5,10,-1) 182.9248 -DE/DX = 0.0 ! ! A18 L(4,5,6,10,-1) 179.8235 -DE/DX = 0.0 ! ! A19 L(3,4,5,10,-2) 178.8625 -DE/DX = 0.0 ! ! A20 L(4,5,6,10,-2) 180.0862 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,3) -58.6329 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 58.6329 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) -60.6553 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 60.6553 -DE/DX = 0.0 ! ! D7 D(12,1,8,9) 61.2879 -DE/DX = 0.0 ! ! D8 D(12,1,8,10) -179.3675 -DE/DX = 0.0 ! ! D9 D(12,1,8,11) -58.0568 -DE/DX = 0.0 ! ! D10 D(13,1,8,9) -61.2879 -DE/DX = 0.0 ! ! D11 D(13,1,8,10) 58.0568 -DE/DX = 0.0 ! ! D12 D(13,1,8,11) 179.3675 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007524 -0.002375 0.000000 2 8 0 -1.362715 0.499779 0.000000 3 6 0 -1.509538 1.825926 0.000000 4 6 0 -2.908262 2.203956 0.000000 5 6 0 -4.047598 2.577583 0.000000 6 1 0 -5.061103 2.906357 0.000000 7 8 0 -0.603698 2.629598 0.000000 8 6 0 -0.061035 -1.511596 0.000000 9 1 0 0.953114 -1.915995 0.000000 10 1 0 -0.577168 -1.881725 0.887238 11 1 0 -0.577168 -1.881725 -0.887238 12 1 0 0.510523 0.387891 -0.885005 13 1 0 0.510523 0.387891 0.885005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459354 0.000000 3 C 2.375745 1.334250 0.000000 4 C 3.656461 2.300638 1.448908 0.000000 5 C 4.806266 3.394976 2.647024 1.199034 0.000000 6 H 5.843946 4.412447 3.712269 2.264529 1.065498 7 O 2.702013 2.261025 1.210965 2.343541 3.444293 8 C 1.510777 2.395830 3.638298 4.681028 5.710872 9 H 2.134498 3.346495 4.479579 5.646611 6.723047 10 H 2.158938 2.660045 3.924689 4.786855 5.719834 11 H 2.158938 2.660045 3.924689 4.786855 5.719834 12 H 1.090206 2.074794 2.632836 3.971072 5.133658 13 H 1.090206 2.074794 2.632836 3.971072 5.133658 6 7 8 9 10 6 H 0.000000 7 O 4.465989 0.000000 8 C 6.672255 4.176598 0.000000 9 H 7.708818 4.804797 1.091804 0.000000 10 H 6.619562 4.597818 1.091137 1.769216 0.000000 11 H 6.619562 4.597818 1.091137 1.769216 1.774476 12 H 6.178100 2.655178 2.172088 2.507392 3.078161 13 H 6.178100 2.655178 2.172088 2.507392 2.516790 11 12 13 11 H 0.000000 12 H 2.516790 0.000000 13 H 3.078161 1.770011 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366104 1.044279 0.000000 2 8 0 0.000000 0.530982 0.000000 3 6 0 0.136018 -0.796316 0.000000 4 6 0 1.531617 -1.185725 0.000000 5 6 0 2.667872 -1.568618 0.000000 6 1 0 3.678666 -1.905636 0.000000 7 8 0 -0.776337 -1.592584 0.000000 8 6 0 -1.285256 2.552892 0.000000 9 1 0 -2.296078 2.965536 0.000000 10 1 0 -0.766126 2.918805 0.887238 11 1 0 -0.766126 2.918805 -0.887238 12 1 0 -1.872264 0.658122 -0.885005 13 1 0 -1.872264 0.658122 0.885005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4549107 1.4820684 1.2238006 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18963 -19.13625 -10.33967 -10.23816 -10.20496 Alpha occ. eigenvalues -- -10.20181 -10.17134 -1.13131 -1.04536 -0.80958 Alpha occ. eigenvalues -- -0.77807 -0.69042 -0.61868 -0.57451 -0.53921 Alpha occ. eigenvalues -- -0.51168 -0.49879 -0.44686 -0.42582 -0.40576 Alpha occ. eigenvalues -- -0.37811 -0.37234 -0.33223 -0.32728 -0.31742 Alpha occ. eigenvalues -- -0.30065 Alpha virt. eigenvalues -- -0.06337 0.00268 0.00625 0.01971 0.03032 Alpha virt. eigenvalues -- 0.03937 0.03939 0.05707 0.06251 0.07031 Alpha virt. eigenvalues -- 0.07537 0.07875 0.08728 0.09467 0.11656 Alpha virt. eigenvalues -- 0.12692 0.13003 0.13653 0.14906 0.15606 Alpha virt. eigenvalues -- 0.15937 0.16078 0.17654 0.18991 0.19491 Alpha virt. eigenvalues -- 0.19996 0.21485 0.23043 0.23141 0.23998 Alpha virt. eigenvalues -- 0.25384 0.25455 0.26973 0.28619 0.28964 Alpha virt. eigenvalues -- 0.30493 0.33056 0.33680 0.35232 0.38141 Alpha virt. eigenvalues -- 0.39278 0.39967 0.45366 0.45782 0.47626 Alpha virt. eigenvalues -- 0.49621 0.51660 0.51834 0.54033 0.56163 Alpha virt. eigenvalues -- 0.56595 0.56716 0.58162 0.58686 0.60565 Alpha virt. eigenvalues -- 0.60733 0.63048 0.63700 0.67059 0.67540 Alpha virt. eigenvalues -- 0.68376 0.69264 0.71226 0.72735 0.73982 Alpha virt. eigenvalues -- 0.76541 0.78042 0.81231 0.81755 0.85587 Alpha virt. eigenvalues -- 0.86286 0.88919 0.90720 0.91569 0.94012 Alpha virt. eigenvalues -- 0.98565 0.98612 0.99659 1.04369 1.06957 Alpha virt. eigenvalues -- 1.07118 1.08524 1.11961 1.14893 1.15335 Alpha virt. eigenvalues -- 1.16324 1.18608 1.20349 1.20901 1.24411 Alpha virt. eigenvalues -- 1.27271 1.34692 1.35439 1.42587 1.43214 Alpha virt. eigenvalues -- 1.45107 1.49720 1.53730 1.57018 1.59023 Alpha virt. eigenvalues -- 1.60161 1.66147 1.71633 1.73305 1.74993 Alpha virt. eigenvalues -- 1.76377 1.79256 1.88923 1.96799 1.99935 Alpha virt. eigenvalues -- 2.04426 2.06662 2.09922 2.09956 2.13433 Alpha virt. eigenvalues -- 2.14917 2.19758 2.21167 2.28022 2.29242 Alpha virt. eigenvalues -- 2.31603 2.37302 2.38326 2.45129 2.48331 Alpha virt. eigenvalues -- 2.51308 2.53317 2.61920 2.65758 2.66854 Alpha virt. eigenvalues -- 2.68022 2.71895 2.74463 2.80176 2.87290 Alpha virt. eigenvalues -- 2.89992 2.93407 2.95899 2.98088 3.02779 Alpha virt. eigenvalues -- 3.16289 3.17113 3.17190 3.20221 3.20701 Alpha virt. eigenvalues -- 3.23305 3.24465 3.25748 3.29670 3.31815 Alpha virt. eigenvalues -- 3.35557 3.36957 3.38122 3.39920 3.40302 Alpha virt. eigenvalues -- 3.42823 3.49108 3.52553 3.55635 3.58755 Alpha virt. eigenvalues -- 3.59815 3.60877 3.62669 3.65861 3.73541 Alpha virt. eigenvalues -- 3.86488 3.89082 3.95205 4.05972 4.17527 Alpha virt. eigenvalues -- 4.19960 4.22819 4.23118 4.49764 4.78837 Alpha virt. eigenvalues -- 4.97179 5.04359 5.25356 5.38174 5.73993 Alpha virt. eigenvalues -- 6.06537 6.75741 6.86033 6.91450 6.98854 Alpha virt. eigenvalues -- 7.02633 7.09414 7.20236 7.24147 7.41438 Alpha virt. eigenvalues -- 7.49234 23.48824 23.91595 24.01421 24.17240 Alpha virt. eigenvalues -- 24.73451 49.98301 49.99649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136733 0.103303 -0.048466 -0.159398 0.058285 0.000415 2 O 0.103303 8.286274 0.228360 -0.059770 -0.006725 0.000072 3 C -0.048466 0.228360 5.027874 -0.323265 0.456827 0.017418 4 C -0.159398 -0.059770 -0.323265 6.251541 -0.140028 -0.087920 5 C 0.058285 -0.006725 0.456827 -0.140028 5.560765 0.455212 6 H 0.000415 0.000072 0.017418 -0.087920 0.455212 0.432910 7 O -0.041770 -0.060195 0.370822 -0.019846 0.010519 -0.000144 8 C 0.106898 -0.027031 0.025376 -0.015108 0.000847 0.000046 9 H -0.044191 0.009894 0.003288 0.001084 -0.000094 0.000000 10 H -0.032498 -0.001859 -0.002054 0.001461 -0.000404 0.000000 11 H -0.032498 -0.001859 -0.002054 0.001461 -0.000404 0.000000 12 H 0.432614 -0.034882 -0.007702 0.010744 -0.002488 -0.000001 13 H 0.432614 -0.034882 -0.007702 0.010744 -0.002488 -0.000001 7 8 9 10 11 12 1 C -0.041770 0.106898 -0.044191 -0.032498 -0.032498 0.432614 2 O -0.060195 -0.027031 0.009894 -0.001859 -0.001859 -0.034882 3 C 0.370822 0.025376 0.003288 -0.002054 -0.002054 -0.007702 4 C -0.019846 -0.015108 0.001084 0.001461 0.001461 0.010744 5 C 0.010519 0.000847 -0.000094 -0.000404 -0.000404 -0.002488 6 H -0.000144 0.000046 0.000000 0.000000 0.000000 -0.000001 7 O 8.193304 0.012337 0.000379 -0.000209 -0.000209 0.000395 8 C 0.012337 5.246107 0.409973 0.409975 0.409975 -0.044556 9 H 0.000379 0.409973 0.537071 -0.025411 -0.025411 -0.003252 10 H -0.000209 0.409975 -0.025411 0.549583 -0.030254 0.006640 11 H -0.000209 0.409975 -0.025411 -0.030254 0.549583 -0.006827 12 H 0.000395 -0.044556 -0.003252 0.006640 -0.006827 0.548560 13 H 0.000395 -0.044556 -0.003252 -0.006827 0.006640 -0.040958 13 1 C 0.432614 2 O -0.034882 3 C -0.007702 4 C 0.010744 5 C -0.002488 6 H -0.000001 7 O 0.000395 8 C -0.044556 9 H -0.003252 10 H -0.006827 11 H 0.006640 12 H -0.040958 13 H 0.548560 Mulliken charges: 1 1 C 0.087959 2 O -0.400702 3 C 0.261277 4 C 0.528300 5 C -0.389825 6 H 0.181993 7 O -0.465780 8 C -0.490283 9 H 0.139920 10 H 0.131857 11 H 0.131857 12 H 0.141712 13 H 0.141712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.371383 2 O -0.400702 3 C 0.261277 4 C 0.528300 5 C -0.207832 7 O -0.465780 8 C -0.086647 Electronic spatial extent (au): = 937.3162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8773 Y= 2.5110 Z= -0.0000 Tot= 2.6599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4163 YY= -42.9638 ZZ= -40.8777 XY= -9.8698 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0030 YY= -4.5445 ZZ= -2.4584 XY= -9.8698 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0983 YYY= 16.5998 ZZZ= -0.0000 XYY= 5.9559 XXY= -13.4385 XXZ= 0.0000 XZZ= -5.3582 YZZ= 2.1995 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -403.1840 YYYY= -664.4831 ZZZZ= -55.4419 XXXY= 89.1851 XXXZ= -0.0000 YYYX= 163.1867 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -161.3540 XXZZ= -110.6348 YYZZ= -117.8983 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 67.4392 N-N= 2.722298713223D+02 E-N=-1.350222332819D+03 KE= 3.432938150557D+02 Symmetry A' KE= 3.284961860177D+02 Symmetry A" KE= 1.479762903791D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\30-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofu ran) Temperature=298\\C5H6O2 s-cis ethyl propiolate (THF, 298)\\0,1\C, 0.0075240561,-0.0023750512,0.\O,-1.362714748,0.4997791137,0.\C,-1.5095 380858,1.8259259578,0.\C,-2.9082615163,2.2039564949,0.\C,-4.0475975367 ,2.5775830633,0.\H,-5.0611026422,2.9063574838,0.\O,-0.6036975318,2.629 5976277,0.\C,-0.0610354185,-1.5115961142,0.\H,0.953113526,-1.915995285 3,0.\H,-0.5771679818,-1.8817252279,0.8872378848\H,-0.5771679818,-1.881 7252279,-0.8872378848\H,0.5105225073,0.3878909955,-0.8850054257\H,0.51 05225073,0.3878909955,0.8850054257\\Version=ES64L-G16RevC.01\State=1-A '\HF=-344.6418678\RMSD=2.936e-09\RMSF=4.230e-05\Dipole=-0.3371132,-0.9 906993,0.\Quadrupole=5.3254744,-3.4977027,-1.8277717,-7.2670428,0.,0.\ PG=CS [SG(C5H2O2),X(H4)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 13 minutes 57.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.7 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:40:52 2026. 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=1,112=298000/1,3; 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-1704971/385320/Gau-506853.chk" ---------------------------------------- C5H6O2 s-cis ethyl propiolate (THF, 298) ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0075240561,-0.0023750512,0. O,0,-1.362714748,0.4997791137,0. C,0,-1.5095380858,1.8259259578,0. C,0,-2.9082615163,2.2039564949,0. C,0,-4.0475975367,2.5775830633,0. H,0,-5.0611026422,2.9063574838,0. O,0,-0.6036975318,2.6295976277,0. C,0,-0.0610354185,-1.5115961142,0. H,0,0.953113526,-1.9159952853,0. H,0,-0.5771679818,-1.8817252279,0.8872378848 H,0,-0.5771679818,-1.8817252279,-0.8872378848 H,0,0.5105225073,0.3878909955,-0.8850054257 H,0,0.5105225073,0.3878909955,0.8850054257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5108 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3342 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4489 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.211 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.199 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0655 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.0911 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 107.5255 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.0609 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.0609 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 112.2435 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 112.2435 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 108.54 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4442 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.4416 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 125.2621 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 123.2963 calculate D2E/DX2 analytically ! ! A11 A(1,8,9) 109.139 calculate D2E/DX2 analytically ! ! A12 A(1,8,10) 111.1205 calculate D2E/DX2 analytically ! ! A13 A(1,8,11) 111.1205 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 108.2845 calculate D2E/DX2 analytically ! ! A15 A(9,8,11) 108.2845 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 108.8061 calculate D2E/DX2 analytically ! ! A17 L(3,4,5,10,-1) 182.9248 calculate D2E/DX2 analytically ! ! A18 L(4,5,6,10,-1) 179.8235 calculate D2E/DX2 analytically ! ! A19 L(3,4,5,10,-2) 178.8625 calculate D2E/DX2 analytically ! ! A20 L(4,5,6,10,-2) 180.0862 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,3) -58.6329 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 58.6329 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,10) -60.6553 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,11) 60.6553 calculate D2E/DX2 analytically ! ! D7 D(12,1,8,9) 61.2879 calculate D2E/DX2 analytically ! ! D8 D(12,1,8,10) -179.3675 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,11) -58.0568 calculate D2E/DX2 analytically ! ! D10 D(13,1,8,9) -61.2879 calculate D2E/DX2 analytically ! ! D11 D(13,1,8,10) 58.0568 calculate D2E/DX2 analytically ! ! D12 D(13,1,8,11) 179.3675 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,7) 180.0 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 0.007524 -0.002375 0.000000 2 8 0 -1.362715 0.499779 0.000000 3 6 0 -1.509538 1.825926 0.000000 4 6 0 -2.908262 2.203956 0.000000 5 6 0 -4.047598 2.577583 0.000000 6 1 0 -5.061103 2.906357 0.000000 7 8 0 -0.603698 2.629598 0.000000 8 6 0 -0.061035 -1.511596 0.000000 9 1 0 0.953114 -1.915995 0.000000 10 1 0 -0.577168 -1.881725 0.887238 11 1 0 -0.577168 -1.881725 -0.887238 12 1 0 0.510523 0.387891 -0.885005 13 1 0 0.510523 0.387891 0.885005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459354 0.000000 3 C 2.375745 1.334250 0.000000 4 C 3.656461 2.300638 1.448908 0.000000 5 C 4.806266 3.394976 2.647024 1.199034 0.000000 6 H 5.843946 4.412447 3.712269 2.264529 1.065498 7 O 2.702013 2.261025 1.210965 2.343541 3.444293 8 C 1.510777 2.395830 3.638298 4.681028 5.710872 9 H 2.134498 3.346495 4.479579 5.646611 6.723047 10 H 2.158938 2.660045 3.924689 4.786855 5.719834 11 H 2.158938 2.660045 3.924689 4.786855 5.719834 12 H 1.090206 2.074794 2.632836 3.971072 5.133658 13 H 1.090206 2.074794 2.632836 3.971072 5.133658 6 7 8 9 10 6 H 0.000000 7 O 4.465989 0.000000 8 C 6.672255 4.176598 0.000000 9 H 7.708818 4.804797 1.091804 0.000000 10 H 6.619562 4.597818 1.091137 1.769216 0.000000 11 H 6.619562 4.597818 1.091137 1.769216 1.774476 12 H 6.178100 2.655178 2.172088 2.507392 3.078161 13 H 6.178100 2.655178 2.172088 2.507392 2.516790 11 12 13 11 H 0.000000 12 H 2.516790 0.000000 13 H 3.078161 1.770011 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366104 1.044279 0.000000 2 8 0 0.000000 0.530982 0.000000 3 6 0 0.136018 -0.796316 0.000000 4 6 0 1.531617 -1.185725 0.000000 5 6 0 2.667872 -1.568618 0.000000 6 1 0 3.678666 -1.905636 0.000000 7 8 0 -0.776337 -1.592584 0.000000 8 6 0 -1.285256 2.552892 0.000000 9 1 0 -2.296078 2.965536 0.000000 10 1 0 -0.766126 2.918805 0.887238 11 1 0 -0.766126 2.918805 -0.887238 12 1 0 -1.872264 0.658122 -0.885005 13 1 0 -1.872264 0.658122 0.885005 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4549107 1.4820684 1.2238006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.2298713223 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.366104 1.044279 0.000000 2 O 2 1.7500 1.100 0.000000 0.530982 0.000000 3 C 3 1.9255 1.100 0.136018 -0.796316 0.000000 4 C 4 1.9255 1.100 1.531617 -1.185725 0.000000 5 C 5 1.9255 1.100 2.667872 -1.568618 0.000000 6 H 6 1.4430 1.100 3.678666 -1.905636 0.000000 7 O 7 1.7500 1.100 -0.776337 -1.592584 0.000000 8 C 8 1.9255 1.100 -1.285256 2.552892 0.000000 9 H 9 1.4430 1.100 -2.296078 2.965536 0.000000 10 H 10 1.4430 1.100 -0.766126 2.918805 0.887238 11 H 11 1.4430 1.100 -0.766126 2.918805 -0.887238 12 H 12 1.4430 1.100 -1.872264 0.658122 -0.885005 13 H 13 1.4430 1.100 -1.872264 0.658122 0.885005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.13D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.75D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385320/Gau-506853.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') 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') 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= 4770363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1081 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 807 360. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -344.641867810 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 224 NBasis= 225 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 224 NOA= 26 NOB= 26 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.10742074D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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=488379249. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.43D-14 2.78D-09 XBig12= 8.53D+01 6.02D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.43D-14 2.78D-09 XBig12= 3.71D+01 1.43D+00. 36 vectors produced by pass 2 Test12= 1.43D-14 2.78D-09 XBig12= 9.86D-01 2.08D-01. 36 vectors produced by pass 3 Test12= 1.43D-14 2.78D-09 XBig12= 3.70D-03 1.32D-02. 36 vectors produced by pass 4 Test12= 1.43D-14 2.78D-09 XBig12= 1.29D-05 5.41D-04. 30 vectors produced by pass 5 Test12= 1.43D-14 2.78D-09 XBig12= 2.40D-08 2.01D-05. 11 vectors produced by pass 6 Test12= 1.43D-14 2.78D-09 XBig12= 3.70D-11 7.42D-07. 3 vectors produced by pass 7 Test12= 1.43D-14 2.78D-09 XBig12= 6.22D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 224 with 36 vectors. Isotropic polarizability for W= 0.000000 79.66 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18963 -19.13625 -10.33967 -10.23816 -10.20496 Alpha occ. eigenvalues -- -10.20181 -10.17134 -1.13131 -1.04536 -0.80958 Alpha occ. eigenvalues -- -0.77807 -0.69042 -0.61868 -0.57451 -0.53921 Alpha occ. eigenvalues -- -0.51168 -0.49879 -0.44686 -0.42582 -0.40576 Alpha occ. eigenvalues -- -0.37811 -0.37234 -0.33223 -0.32728 -0.31742 Alpha occ. eigenvalues -- -0.30065 Alpha virt. eigenvalues -- -0.06337 0.00268 0.00625 0.01971 0.03032 Alpha virt. eigenvalues -- 0.03937 0.03939 0.05707 0.06251 0.07031 Alpha virt. eigenvalues -- 0.07537 0.07875 0.08728 0.09467 0.11656 Alpha virt. eigenvalues -- 0.12692 0.13003 0.13653 0.14906 0.15606 Alpha virt. eigenvalues -- 0.15937 0.16078 0.17654 0.18991 0.19491 Alpha virt. eigenvalues -- 0.19996 0.21485 0.23043 0.23141 0.23998 Alpha virt. eigenvalues -- 0.25384 0.25455 0.26973 0.28619 0.28964 Alpha virt. eigenvalues -- 0.30493 0.33056 0.33680 0.35232 0.38141 Alpha virt. eigenvalues -- 0.39278 0.39967 0.45366 0.45782 0.47626 Alpha virt. eigenvalues -- 0.49621 0.51660 0.51834 0.54033 0.56163 Alpha virt. eigenvalues -- 0.56595 0.56716 0.58162 0.58686 0.60565 Alpha virt. eigenvalues -- 0.60733 0.63048 0.63700 0.67059 0.67540 Alpha virt. eigenvalues -- 0.68376 0.69264 0.71226 0.72735 0.73982 Alpha virt. eigenvalues -- 0.76541 0.78042 0.81231 0.81755 0.85587 Alpha virt. eigenvalues -- 0.86286 0.88919 0.90720 0.91569 0.94012 Alpha virt. eigenvalues -- 0.98565 0.98612 0.99659 1.04369 1.06957 Alpha virt. eigenvalues -- 1.07118 1.08524 1.11961 1.14893 1.15335 Alpha virt. eigenvalues -- 1.16324 1.18608 1.20349 1.20901 1.24411 Alpha virt. eigenvalues -- 1.27271 1.34692 1.35439 1.42587 1.43214 Alpha virt. eigenvalues -- 1.45107 1.49720 1.53730 1.57018 1.59023 Alpha virt. eigenvalues -- 1.60161 1.66147 1.71633 1.73305 1.74993 Alpha virt. eigenvalues -- 1.76377 1.79256 1.88923 1.96799 1.99935 Alpha virt. eigenvalues -- 2.04426 2.06662 2.09922 2.09956 2.13433 Alpha virt. eigenvalues -- 2.14917 2.19758 2.21167 2.28022 2.29242 Alpha virt. eigenvalues -- 2.31603 2.37302 2.38326 2.45129 2.48331 Alpha virt. eigenvalues -- 2.51308 2.53317 2.61920 2.65758 2.66854 Alpha virt. eigenvalues -- 2.68022 2.71895 2.74463 2.80176 2.87290 Alpha virt. eigenvalues -- 2.89992 2.93407 2.95899 2.98088 3.02779 Alpha virt. eigenvalues -- 3.16289 3.17113 3.17190 3.20221 3.20701 Alpha virt. eigenvalues -- 3.23305 3.24465 3.25748 3.29670 3.31815 Alpha virt. eigenvalues -- 3.35557 3.36957 3.38122 3.39920 3.40302 Alpha virt. eigenvalues -- 3.42823 3.49108 3.52553 3.55635 3.58755 Alpha virt. eigenvalues -- 3.59815 3.60877 3.62669 3.65861 3.73541 Alpha virt. eigenvalues -- 3.86488 3.89082 3.95205 4.05972 4.17527 Alpha virt. eigenvalues -- 4.19960 4.22819 4.23118 4.49764 4.78837 Alpha virt. eigenvalues -- 4.97179 5.04359 5.25356 5.38174 5.73993 Alpha virt. eigenvalues -- 6.06537 6.75741 6.86033 6.91450 6.98854 Alpha virt. eigenvalues -- 7.02633 7.09414 7.20236 7.24147 7.41438 Alpha virt. eigenvalues -- 7.49234 23.48824 23.91595 24.01421 24.17240 Alpha virt. eigenvalues -- 24.73451 49.98301 49.99649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136733 0.103303 -0.048466 -0.159398 0.058285 0.000415 2 O 0.103303 8.286274 0.228360 -0.059770 -0.006725 0.000072 3 C -0.048466 0.228360 5.027873 -0.323265 0.456827 0.017418 4 C -0.159398 -0.059770 -0.323265 6.251542 -0.140028 -0.087920 5 C 0.058285 -0.006725 0.456827 -0.140028 5.560765 0.455213 6 H 0.000415 0.000072 0.017418 -0.087920 0.455213 0.432910 7 O -0.041770 -0.060195 0.370822 -0.019846 0.010519 -0.000144 8 C 0.106898 -0.027031 0.025376 -0.015108 0.000847 0.000046 9 H -0.044191 0.009894 0.003288 0.001084 -0.000094 0.000000 10 H -0.032498 -0.001859 -0.002054 0.001461 -0.000404 0.000000 11 H -0.032498 -0.001859 -0.002054 0.001461 -0.000404 0.000000 12 H 0.432614 -0.034882 -0.007702 0.010744 -0.002488 -0.000001 13 H 0.432614 -0.034882 -0.007702 0.010744 -0.002488 -0.000001 7 8 9 10 11 12 1 C -0.041770 0.106898 -0.044191 -0.032498 -0.032498 0.432614 2 O -0.060195 -0.027031 0.009894 -0.001859 -0.001859 -0.034882 3 C 0.370822 0.025376 0.003288 -0.002054 -0.002054 -0.007702 4 C -0.019846 -0.015108 0.001084 0.001461 0.001461 0.010744 5 C 0.010519 0.000847 -0.000094 -0.000404 -0.000404 -0.002488 6 H -0.000144 0.000046 0.000000 0.000000 0.000000 -0.000001 7 O 8.193304 0.012337 0.000379 -0.000209 -0.000209 0.000395 8 C 0.012337 5.246107 0.409973 0.409975 0.409975 -0.044556 9 H 0.000379 0.409973 0.537071 -0.025411 -0.025411 -0.003252 10 H -0.000209 0.409975 -0.025411 0.549583 -0.030254 0.006640 11 H -0.000209 0.409975 -0.025411 -0.030254 0.549583 -0.006827 12 H 0.000395 -0.044556 -0.003252 0.006640 -0.006827 0.548560 13 H 0.000395 -0.044556 -0.003252 -0.006827 0.006640 -0.040958 13 1 C 0.432614 2 O -0.034882 3 C -0.007702 4 C 0.010744 5 C -0.002488 6 H -0.000001 7 O 0.000395 8 C -0.044556 9 H -0.003252 10 H -0.006827 11 H 0.006640 12 H -0.040958 13 H 0.548560 Mulliken charges: 1 1 C 0.087959 2 O -0.400702 3 C 0.261278 4 C 0.528300 5 C -0.389824 6 H 0.181993 7 O -0.465780 8 C -0.490282 9 H 0.139920 10 H 0.131858 11 H 0.131858 12 H 0.141712 13 H 0.141712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.371383 2 O -0.400702 3 C 0.261278 4 C 0.528300 5 C -0.207831 7 O -0.465780 8 C -0.086647 APT charges: 1 1 C 0.655806 2 O -1.110237 3 C 1.756739 4 C -0.361133 5 C -0.211119 6 H 0.272940 7 O -0.953940 8 C 0.034895 9 H 0.000698 10 H -0.003486 11 H -0.003486 12 H -0.038838 13 H -0.038838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.578130 2 O -1.110237 3 C 1.756739 4 C -0.361133 5 C 0.061821 7 O -0.953940 8 C 0.028621 Electronic spatial extent (au): = 937.3162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8773 Y= 2.5110 Z= -0.0000 Tot= 2.6599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4163 YY= -42.9638 ZZ= -40.8777 XY= -9.8698 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0030 YY= -4.5445 ZZ= -2.4584 XY= -9.8698 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0983 YYY= 16.5998 ZZZ= 0.0000 XYY= 5.9559 XXY= -13.4385 XXZ= 0.0000 XZZ= -5.3582 YZZ= 2.1995 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -403.1838 YYYY= -664.4830 ZZZZ= -55.4418 XXXY= 89.1851 XXXZ= -0.0000 YYYX= 163.1867 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -161.3539 XXZZ= -110.6348 YYZZ= -117.8983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 67.4392 N-N= 2.722298713223D+02 E-N=-1.350222340466D+03 KE= 3.432938176845D+02 Symmetry A' KE= 3.284961876349D+02 Symmetry A" KE= 1.479763004962D+01 Exact polarizability: 102.242 -14.307 82.097 0.000 0.000 54.632 Approx polarizability: 127.848 -10.099 90.762 -0.000 -0.000 64.819 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 -0.0007 -0.0005 2.5649 4.3778 14.3335 Low frequencies --- 71.5913 121.4097 128.8235 Diagonal vibrational polarizability: 16.9893683 29.8201740 21.4047998 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 -- 71.5585 121.3919 128.8216 Red. masses -- 3.1633 2.2031 3.8452 Frc consts -- 0.0095 0.0191 0.0376 IR Inten -- 0.7623 6.9449 6.4650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.20 -0.00 -0.00 -0.14 0.00 0.03 -0.00 2 8 0.00 0.00 0.22 0.00 0.00 0.19 -0.07 -0.12 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.10 -0.10 -0.12 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.02 0.00 5 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.16 0.05 0.34 -0.00 6 1 -0.00 -0.00 -0.06 -0.00 -0.00 -0.33 0.14 0.61 -0.00 7 8 0.00 0.00 -0.17 0.00 0.00 0.02 -0.09 -0.12 -0.00 8 6 -0.00 -0.00 -0.21 -0.00 -0.00 -0.03 0.24 0.02 -0.00 9 1 -0.00 -0.00 -0.21 -0.00 -0.00 -0.40 0.31 0.20 -0.00 10 1 0.10 0.24 -0.37 -0.34 -0.05 0.19 0.31 -0.08 -0.00 11 1 -0.10 -0.24 -0.37 0.34 0.05 0.19 0.31 -0.08 0.00 12 1 -0.08 -0.23 0.35 0.25 0.06 -0.31 -0.05 0.10 -0.00 13 1 0.08 0.23 0.35 -0.25 -0.06 -0.31 -0.05 0.10 0.00 4 5 6 A" A' A" Frequencies -- 246.0574 248.5447 297.4900 Red. masses -- 1.3815 5.0418 3.1665 Frc consts -- 0.0493 0.1835 0.1651 IR Inten -- 0.8909 7.9766 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.19 0.09 0.00 -0.00 0.00 0.10 2 8 -0.00 -0.00 0.02 -0.23 -0.01 -0.00 -0.00 0.00 -0.19 3 6 0.00 0.00 0.05 0.01 0.03 -0.00 0.00 0.00 0.04 4 6 0.00 0.00 0.14 0.08 0.23 -0.00 0.00 0.00 0.34 5 6 -0.00 -0.00 -0.07 -0.05 -0.16 0.00 -0.00 -0.00 -0.12 6 1 -0.00 -0.00 -0.22 -0.14 -0.43 0.00 -0.00 -0.00 -0.46 7 8 0.00 -0.00 -0.04 0.23 -0.22 0.00 0.00 -0.00 -0.09 8 6 0.00 0.00 0.00 0.13 0.09 -0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.58 0.25 0.36 -0.00 0.00 0.00 -0.39 10 1 0.46 -0.10 -0.22 0.24 -0.05 -0.00 -0.31 0.09 0.15 11 1 -0.46 0.10 -0.22 0.24 -0.05 0.00 0.31 -0.09 0.15 12 1 0.06 0.03 -0.12 -0.23 0.17 -0.01 -0.21 -0.03 0.23 13 1 -0.06 -0.03 -0.12 -0.23 0.17 0.01 0.21 0.03 0.23 7 8 9 A' A' A' Frequencies -- 373.2747 525.0440 607.9577 Red. masses -- 3.4558 5.7861 7.9461 Frc consts -- 0.2837 0.9398 1.7304 IR Inten -- 14.6343 1.1872 8.4288 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.20 0.00 0.31 -0.06 0.00 -0.05 -0.02 -0.00 2 8 0.03 -0.06 0.00 0.14 -0.02 -0.00 0.07 0.22 0.00 3 6 -0.01 -0.11 0.00 -0.09 -0.02 -0.00 0.06 0.19 0.00 4 6 -0.00 -0.13 -0.00 -0.15 0.38 0.00 -0.35 -0.37 -0.00 5 6 0.04 0.00 -0.00 -0.29 0.07 -0.00 -0.24 0.10 0.00 6 1 0.08 0.11 0.00 -0.39 -0.18 -0.00 -0.11 0.54 0.00 7 8 0.05 -0.18 -0.00 0.02 -0.16 -0.00 0.34 -0.11 -0.00 8 6 -0.16 0.25 -0.00 0.01 -0.08 0.00 0.02 -0.06 -0.00 9 1 -0.31 -0.08 -0.00 -0.12 -0.39 -0.00 0.10 0.14 -0.00 10 1 -0.31 0.44 0.01 -0.11 0.09 0.01 0.11 -0.18 -0.01 11 1 -0.31 0.44 -0.01 -0.11 0.09 -0.01 0.11 -0.18 0.01 12 1 0.06 0.22 0.01 0.30 -0.08 0.01 0.02 -0.09 -0.01 13 1 0.06 0.22 -0.01 0.30 -0.08 -0.01 0.02 -0.09 0.01 10 11 12 A' A" A" Frequencies -- 688.4652 733.2023 771.8844 Red. masses -- 1.2952 1.3087 7.5026 Frc consts -- 0.3617 0.4145 2.6337 IR Inten -- 54.0348 41.5104 40.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.14 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.67 4 6 0.02 0.06 0.00 0.00 -0.00 0.07 0.00 0.00 -0.24 5 6 -0.04 -0.14 -0.00 0.00 0.00 -0.15 0.00 -0.00 -0.00 6 1 0.31 0.94 0.00 -0.00 -0.00 0.99 0.00 -0.00 0.33 7 8 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.19 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.08 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.20 0.10 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.20 0.10 12 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.22 -0.19 0.16 13 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.22 0.19 0.16 13 14 15 A" A' A' Frequencies -- 818.7295 869.9196 932.9659 Red. masses -- 1.1367 3.0154 7.5145 Frc consts -- 0.4489 1.3445 3.8537 IR Inten -- 0.0501 22.1628 10.1113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.17 -0.00 0.00 0.15 0.13 -0.00 2 8 -0.00 -0.00 -0.03 0.25 0.09 -0.00 -0.09 0.40 -0.00 3 6 0.00 0.00 0.05 -0.05 -0.08 0.00 -0.29 0.08 -0.00 4 6 0.00 0.00 -0.02 0.03 0.06 0.00 0.13 -0.06 0.00 5 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.22 -0.07 -0.00 6 1 0.00 0.00 0.02 0.00 -0.04 -0.00 0.24 -0.07 0.00 7 8 0.00 0.00 -0.01 -0.08 -0.11 -0.00 -0.12 -0.24 0.00 8 6 0.00 -0.00 0.04 -0.10 0.07 0.00 0.05 -0.25 0.00 9 1 -0.00 -0.00 -0.19 0.17 0.72 -0.00 -0.06 -0.52 -0.00 10 1 0.08 0.43 -0.18 0.20 -0.26 -0.04 -0.05 -0.17 0.02 11 1 -0.08 -0.43 -0.18 0.20 -0.26 0.04 -0.05 -0.17 -0.02 12 1 0.20 0.41 -0.23 0.03 -0.20 -0.02 0.10 0.19 -0.00 13 1 -0.20 -0.41 -0.23 0.03 -0.20 0.02 0.10 0.19 0.00 16 17 18 A' A' A" Frequencies -- 1024.4644 1133.2376 1173.7944 Red. masses -- 2.9875 2.1650 1.5290 Frc consts -- 1.8473 1.6381 1.2412 IR Inten -- 88.9439 13.3686 6.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.24 0.00 0.14 0.17 -0.00 0.00 0.00 0.17 2 8 0.15 -0.07 0.00 -0.06 -0.07 0.00 0.00 -0.00 -0.05 3 6 0.05 -0.03 -0.00 0.03 -0.02 -0.00 -0.00 0.00 0.01 4 6 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 5 6 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 7 8 0.01 0.02 0.00 0.02 0.04 0.00 0.00 -0.00 -0.00 8 6 0.06 -0.19 -0.00 -0.17 -0.10 0.00 -0.00 -0.00 -0.12 9 1 -0.11 -0.59 -0.00 0.08 0.46 -0.00 0.00 0.00 0.25 10 1 -0.16 -0.06 0.07 0.23 -0.48 -0.07 -0.11 -0.37 0.11 11 1 -0.16 -0.06 -0.07 0.23 -0.48 0.07 0.11 0.37 0.11 12 1 -0.21 0.39 -0.04 0.12 0.19 0.01 0.52 0.04 -0.14 13 1 -0.21 0.39 0.04 0.12 0.19 -0.01 -0.52 -0.04 -0.14 19 20 21 A' A" A' Frequencies -- 1238.9367 1298.0632 1398.7689 Red. masses -- 7.3195 1.1043 1.2991 Frc consts -- 6.6195 1.0963 1.4975 IR Inten -- 933.8740 1.6855 5.6067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.00 0.00 -0.00 0.02 0.04 -0.11 0.00 2 8 0.11 -0.31 0.00 -0.00 0.00 0.03 0.04 -0.01 -0.00 3 6 -0.37 0.50 -0.00 0.00 -0.00 -0.00 -0.05 0.04 0.00 4 6 0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.12 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 6 1 0.15 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 7 8 0.07 -0.03 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 8 6 -0.00 0.01 -0.00 0.00 -0.00 -0.08 -0.04 -0.07 0.00 9 1 0.01 0.03 -0.00 0.00 0.00 0.11 0.13 0.36 -0.00 10 1 -0.02 -0.03 0.03 -0.07 -0.23 0.05 0.01 0.27 -0.15 11 1 -0.02 -0.03 -0.03 0.07 0.23 0.05 0.01 0.27 0.15 12 1 0.33 -0.33 -0.03 -0.38 0.53 -0.00 -0.30 0.47 -0.06 13 1 0.33 -0.33 0.03 0.38 -0.53 -0.00 -0.30 0.47 0.06 22 23 24 A' A" A' Frequencies -- 1421.3533 1479.2683 1488.2758 Red. masses -- 1.3492 1.0377 1.0535 Frc consts -- 1.6059 1.3379 1.3749 IR Inten -- 10.1358 10.3590 2.4065 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 0.00 -0.00 -0.02 0.01 0.04 -0.00 2 8 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 3 6 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.02 0.14 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.00 9 1 -0.26 -0.47 -0.00 0.00 0.00 0.70 -0.12 -0.25 0.00 10 1 0.22 -0.42 0.08 -0.36 0.34 0.05 0.41 0.20 -0.34 11 1 0.22 -0.42 -0.08 0.36 -0.34 0.05 0.41 0.20 0.34 12 1 -0.19 0.27 -0.04 -0.03 -0.04 0.00 -0.22 -0.21 0.23 13 1 -0.19 0.27 0.04 0.03 0.04 0.00 -0.22 -0.21 -0.23 25 26 27 A' A' A' Frequencies -- 1509.6609 1716.9926 2208.0626 Red. masses -- 1.0842 12.3714 5.8401 Frc consts -- 1.4558 21.4886 16.7763 IR Inten -- 14.9680 538.5809 87.9343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.00 0.04 -0.01 -0.00 0.00 -0.00 -0.00 2 8 -0.02 0.01 0.00 -0.03 -0.05 -0.00 -0.00 0.01 -0.00 3 6 0.02 -0.01 0.00 0.62 0.51 0.00 -0.08 0.02 0.00 4 6 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.51 -0.17 -0.00 5 6 -0.00 0.00 0.00 -0.05 0.02 0.00 -0.36 0.12 -0.00 6 1 -0.01 0.00 0.00 -0.07 0.05 0.00 -0.71 0.24 0.00 7 8 -0.01 -0.00 -0.00 -0.41 -0.34 -0.00 -0.00 -0.00 0.00 8 6 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.16 0.00 0.02 0.08 -0.00 0.00 -0.00 -0.00 10 1 0.24 0.13 -0.21 -0.01 -0.03 0.00 0.00 0.00 -0.00 11 1 0.24 0.13 0.21 -0.01 -0.03 -0.00 0.00 0.00 0.00 12 1 0.45 0.17 -0.36 -0.11 0.11 0.05 -0.00 0.00 0.00 13 1 0.45 0.17 0.36 -0.11 0.11 -0.05 -0.00 0.00 -0.00 28 29 30 A' A' A" Frequencies -- 3039.3883 3062.9214 3096.9682 Red. masses -- 1.0349 1.0574 1.1059 Frc consts -- 5.6326 5.8449 6.2492 IR Inten -- 17.8732 16.9941 0.3475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.04 -0.00 -0.00 -0.00 0.06 2 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.05 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.07 9 1 0.53 -0.21 0.00 -0.12 0.04 -0.00 0.00 -0.00 -0.01 10 1 -0.28 -0.18 -0.47 -0.02 -0.01 -0.04 0.25 0.17 0.42 11 1 -0.28 -0.18 0.47 -0.02 -0.01 0.04 -0.25 -0.17 0.42 12 1 0.00 0.01 0.01 0.31 0.24 0.58 -0.22 -0.17 -0.38 13 1 0.00 0.01 -0.01 0.31 0.24 -0.58 0.22 0.17 -0.38 31 32 33 A' A" A' Frequencies -- 3105.6789 3120.2953 3439.4171 Red. masses -- 1.1009 1.1081 1.1662 Frc consts -- 6.2559 6.3563 8.1285 IR Inten -- 27.0923 46.3493 86.1697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.04 -0.00 6 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.94 -0.31 0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.09 0.00 0.00 -0.00 0.00 -0.06 0.00 0.00 0.00 9 1 0.74 -0.31 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 10 1 0.18 0.14 0.33 0.23 0.16 0.38 -0.00 -0.00 -0.00 11 1 0.18 0.14 -0.33 -0.23 -0.16 0.38 -0.00 -0.00 0.00 12 1 0.05 0.04 0.08 0.24 0.19 0.42 0.00 -0.00 -0.00 13 1 0.05 0.04 -0.08 -0.24 -0.19 0.42 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 98.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 279.591972 1217.717930 1474.702000 X -0.668956 0.743302 0.000000 Y 0.743302 0.668956 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30979 0.07113 0.05873 Rotational constants (GHZ): 6.45491 1.48207 1.22380 Zero-point vibrational energy 259535.0 (Joules/Mol) 62.03034 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.96 174.66 185.35 354.02 357.60 (Kelvin) 428.02 537.06 755.42 874.72 990.55 1054.91 1110.57 1177.97 1251.62 1342.33 1473.98 1630.48 1688.83 1782.55 1867.62 2012.52 2045.01 2128.34 2141.30 2172.07 2470.37 3176.91 4373.00 4406.86 4455.85 4468.38 4489.41 4948.55 Zero-point correction= 0.098852 (Hartree/Particle) Thermal correction to Energy= 0.106563 Thermal correction to Enthalpy= 0.107506 Thermal correction to Gibbs Free Energy= 0.066593 Sum of electronic and zero-point Energies= -344.543016 Sum of electronic and thermal Energies= -344.535305 Sum of electronic and thermal Enthalpies= -344.534361 Sum of electronic and thermal Free Energies= -344.575275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.869 26.293 86.154 Electronic 0.000 0.000 0.000 Translational 0.888 2.981 39.656 Rotational 0.888 2.981 27.707 Vibrational 65.093 20.331 18.790 Vibration 1 0.598 1.968 4.109 Vibration 2 0.609 1.931 3.077 Vibration 3 0.611 1.924 2.963 Vibration 4 0.660 1.769 1.758 Vibration 5 0.662 1.765 1.740 Vibration 6 0.691 1.678 1.430 Vibration 7 0.744 1.527 1.066 Vibration 8 0.880 1.194 0.598 Vibration 9 0.967 1.014 0.436 Q Log10(Q) Ln(Q) Total Bot 0.226018D-30 -30.645858 -70.564695 Total V=0 0.700790D+15 14.845588 34.183229 Vib (Bot) 0.234016D-43 -43.630754 -100.463525 Vib (Bot) 1 0.288008D+01 0.459404 1.057817 Vib (Bot) 2 0.168203D+01 0.225835 0.520004 Vib (Bot) 3 0.158218D+01 0.199257 0.458805 Vib (Bot) 4 0.794221D+00 -0.100059 -0.230393 Vib (Bot) 5 0.785355D+00 -0.104934 -0.241619 Vib (Bot) 6 0.639795D+00 -0.193959 -0.446608 Vib (Bot) 7 0.486333D+00 -0.313066 -0.720862 Vib (Bot) 8 0.305776D+00 -0.514597 -1.184903 Vib (Bot) 9 0.243396D+00 -0.613687 -1.413066 Vib (V=0) 0.725590D+02 1.860691 4.284400 Vib (V=0) 1 0.342316D+01 0.534427 1.230563 Vib (V=0) 2 0.225478D+01 0.353104 0.813051 Vib (V=0) 3 0.215931D+01 0.334314 0.769787 Vib (V=0) 4 0.143850D+01 0.157911 0.363603 Vib (V=0) 5 0.143101D+01 0.155643 0.358382 Vib (V=0) 6 0.131200D+01 0.117932 0.271550 Vib (V=0) 7 0.119751D+01 0.078279 0.180244 Vib (V=0) 8 0.108609D+01 0.035865 0.082582 Vib (V=0) 9 0.105609D+01 0.023703 0.054578 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381058D+08 7.580991 17.455877 Rotational 0.253458D+06 5.403906 12.442952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094398 -0.000059029 -0.000000000 2 8 -0.000091278 0.000003744 -0.000000000 3 6 0.000157487 -0.000069668 0.000000000 4 6 -0.000059530 0.000050089 0.000000000 5 6 0.000008714 0.000021985 -0.000000000 6 1 0.000017790 -0.000010064 0.000000000 7 8 -0.000082136 -0.000013784 0.000000000 8 6 -0.000009802 0.000050591 0.000000000 9 1 -0.000007177 -0.000007235 -0.000000000 10 1 -0.000014301 -0.000009336 -0.000002660 11 1 -0.000014301 -0.000009336 0.000002660 12 1 0.000000067 0.000026022 0.000018450 13 1 0.000000067 0.000026022 -0.000018450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157487 RMS 0.000042292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072131 RMS 0.000027392 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 --- 0.00250 0.00314 0.01687 0.02064 0.03061 Eigenvalues --- 0.04258 0.04293 0.04456 0.04539 0.06096 Eigenvalues --- 0.07055 0.08082 0.09359 0.11937 0.12435 Eigenvalues --- 0.13331 0.16539 0.18386 0.22200 0.23592 Eigenvalues --- 0.24494 0.29528 0.32064 0.33348 0.33577 Eigenvalues --- 0.33633 0.34404 0.35063 0.36821 0.40303 Eigenvalues --- 0.45871 0.82807 1.08489 Angle between quadratic step and forces= 37.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031312 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.39D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75778 0.00005 0.00000 0.00039 0.00039 2.75817 R2 2.85496 -0.00003 0.00000 -0.00017 -0.00017 2.85478 R3 2.06019 -0.00000 0.00000 -0.00003 -0.00003 2.06017 R4 2.06019 -0.00000 0.00000 -0.00003 -0.00003 2.06017 R5 2.52137 -0.00003 0.00000 -0.00015 -0.00015 2.52121 R6 2.73804 0.00005 0.00000 0.00022 0.00022 2.73826 R7 2.28839 -0.00007 0.00000 -0.00007 -0.00007 2.28832 R8 2.26585 -0.00002 0.00000 -0.00002 -0.00002 2.26583 R9 2.01350 -0.00002 0.00000 -0.00005 -0.00005 2.01345 R10 2.06321 -0.00000 0.00000 -0.00001 -0.00001 2.06320 R11 2.06195 0.00001 0.00000 0.00002 0.00002 2.06197 R12 2.06195 0.00001 0.00000 0.00002 0.00002 2.06197 A1 1.87667 -0.00006 0.00000 -0.00032 -0.00032 1.87635 A2 1.88602 0.00001 0.00000 -0.00013 -0.00013 1.88589 A3 1.88602 0.00001 0.00000 -0.00013 -0.00013 1.88589 A4 1.95902 0.00004 0.00000 0.00038 0.00038 1.95940 A5 1.95902 0.00004 0.00000 0.00038 0.00038 1.95940 A6 1.89438 -0.00003 0.00000 -0.00021 -0.00021 1.89417 A7 2.03233 -0.00007 0.00000 -0.00029 -0.00029 2.03204 A8 1.94502 0.00004 0.00000 0.00020 0.00020 1.94522 A9 2.18624 0.00003 0.00000 0.00020 0.00020 2.18643 A10 2.15193 -0.00007 0.00000 -0.00040 -0.00040 2.15153 A11 1.90483 0.00001 0.00000 0.00020 0.00020 1.90503 A12 1.93942 0.00001 0.00000 -0.00001 -0.00001 1.93941 A13 1.93942 0.00001 0.00000 -0.00001 -0.00001 1.93941 A14 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A15 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A16 1.89902 -0.00001 0.00000 -0.00019 -0.00019 1.89884 A17 3.19264 0.00000 0.00000 0.00023 0.00023 3.19287 A18 3.13851 -0.00002 0.00000 -0.00034 -0.00034 3.13817 A19 3.12174 -0.00000 0.00000 -0.00010 -0.00010 3.12164 A20 3.14310 0.00000 0.00000 0.00017 0.00017 3.14327 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02334 0.00001 0.00000 0.00019 0.00019 -1.02314 D3 1.02334 -0.00001 0.00000 -0.00019 -0.00019 1.02314 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05864 0.00000 0.00000 0.00012 0.00012 -1.05851 D6 1.05864 -0.00000 0.00000 -0.00012 -0.00012 1.05851 D7 1.06968 0.00001 0.00000 0.00015 0.00015 1.06982 D8 -3.13055 0.00001 0.00000 0.00027 0.00027 -3.13028 D9 -1.01328 0.00000 0.00000 0.00002 0.00002 -1.01326 D10 -1.06968 -0.00001 0.00000 -0.00015 -0.00015 -1.06982 D11 1.01328 -0.00000 0.00000 -0.00002 -0.00002 1.01326 D12 3.13055 -0.00001 0.00000 -0.00027 -0.00027 3.13028 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000878 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-9.582466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3342 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4489 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.211 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.199 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0655 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0918 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.5255 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 108.0609 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.0609 -DE/DX = 0.0 ! ! A4 A(8,1,12) 112.2435 -DE/DX = 0.0 ! ! A5 A(8,1,13) 112.2435 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.54 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4442 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 111.4416 -DE/DX = 0.0 ! ! A9 A(2,3,7) 125.2621 -DE/DX = 0.0 ! ! A10 A(4,3,7) 123.2963 -DE/DX = -0.0001 ! ! A11 A(1,8,9) 109.139 -DE/DX = 0.0 ! ! A12 A(1,8,10) 111.1205 -DE/DX = 0.0 ! ! A13 A(1,8,11) 111.1205 -DE/DX = 0.0 ! ! A14 A(9,8,10) 108.2845 -DE/DX = 0.0 ! ! A15 A(9,8,11) 108.2845 -DE/DX = 0.0 ! ! A16 A(10,8,11) 108.8061 -DE/DX = 0.0 ! ! A17 L(3,4,5,10,-1) 182.9248 -DE/DX = 0.0 ! ! A18 L(4,5,6,10,-1) 179.8235 -DE/DX = 0.0 ! ! A19 L(3,4,5,10,-2) 178.8625 -DE/DX = 0.0 ! ! A20 L(4,5,6,10,-2) 180.0862 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,3) -58.6329 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 58.6329 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) -60.6553 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 60.6553 -DE/DX = 0.0 ! ! D7 D(12,1,8,9) 61.2879 -DE/DX = 0.0 ! ! D8 D(12,1,8,10) -179.3675 -DE/DX = 0.0 ! ! D9 D(12,1,8,11) -58.0568 -DE/DX = 0.0 ! ! D10 D(13,1,8,9) -61.2879 -DE/DX = 0.0 ! ! D11 D(13,1,8,10) 58.0568 -DE/DX = 0.0 ! ! D12 D(13,1,8,11) 179.3675 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 180.0 -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 0.104648D+01 0.265990D+01 0.887246D+01 x -0.337115D+00 -0.856860D+00 -0.285818D+01 y -0.990698D+00 -0.251810D+01 -0.839949D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.796569D+02 0.118039D+02 0.131337D+02 aniso 0.482442D+02 0.714905D+01 0.795439D+01 xx 0.102474D+03 0.151850D+02 0.168956D+02 yx -0.141406D+02 -0.209542D+01 -0.233147D+01 yy 0.818654D+02 0.121312D+02 0.134978D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.546316D+02 0.809557D+01 0.900753D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01411165 -0.00480191 -0.00033138 8 -2.59594759 0.88334913 -0.06453686 6 -3.60887622 1.22802852 -2.34761850 6 -6.19564450 2.10825411 -2.17242802 6 -8.34057081 2.83812970 -2.14726281 1 -10.24653872 3.48669253 -2.11845807 8 -2.53788602 0.86359194 -4.33681466 6 0.76777011 -0.26125684 2.74138373 1 2.71841139 -0.92502111 2.84747886 1 0.64705692 1.55086722 3.71773978 1 -0.43316771 -1.62364944 3.71773978 1 0.10233464 -1.80141391 -1.00471669 1 1.17984122 1.36511507 -1.00471669 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.104648D+01 0.265990D+01 0.887246D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.104648D+01 0.265990D+01 0.887246D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.796569D+02 0.118039D+02 0.131337D+02 aniso 0.482442D+02 0.714905D+01 0.795439D+01 xx 0.103322D+03 0.153108D+02 0.170355D+02 yx -0.165684D+02 -0.245518D+01 -0.273176D+01 yy 0.602695D+02 0.893102D+01 0.993710D+01 zx 0.465854D+01 0.690324D+00 0.768089D+00 zy -0.158521D+01 -0.234903D+00 -0.261365D+00 zz 0.753792D+02 0.111700D+02 0.124284D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\30-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H6O2 s-cis ethyl propiolate (THF, 298)\\0,1\C,0.0075240 561,-0.0023750512,0.\O,-1.362714748,0.4997791137,0.\C,-1.5095380858,1. 8259259578,0.\C,-2.9082615163,2.2039564949,0.\C,-4.0475975367,2.577583 0633,0.\H,-5.0611026422,2.9063574838,0.\O,-0.6036975318,2.6295976277,0 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OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 14 minutes 15.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.3 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:41:47 2026.