Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385130/Gau-107566.inp" -scrdir="/scratch/webmo-1704971/385130/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 107567. 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 16-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=Water) temperature=3 73 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=373000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C7H7O(-1) para-cresolate Cs (water, 100) ---------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50929 B2 1.40188 B3 1.38588 B4 1.44216 B5 1.44216 B6 1.38588 B7 1.09046 B8 1.08663 B9 1.27017 B10 1.08663 B11 1.09046 B12 1.09586 B13 1.10075 B14 1.09586 A1 121.86213 A2 122.51387 A3 122.64772 A4 113.44091 A5 122.64772 A6 118.75546 A7 117.06385 A8 123.27864 A9 120.28699 A10 118.73028 A11 111.50285 A12 113.11495 A13 111.50285 D1 177.53509 D2 -0.11273 D3 0.37076 D4 -0.37076 D5 179.88359 D6 179.19401 D7 179.89448 D8 179.43845 D9 179.59915 D10 151.08318 D11 -88.78904 D12 31.33875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,13) 1.0959 estimate D2E/DX2 ! ! R3 R(1,14) 1.1008 estimate D2E/DX2 ! ! R4 R(1,15) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.4019 estimate D2E/DX2 ! ! R6 R(2,7) 1.4019 estimate D2E/DX2 ! ! R7 R(3,4) 1.3859 estimate D2E/DX2 ! ! R8 R(3,12) 1.0905 estimate D2E/DX2 ! ! R9 R(4,5) 1.4422 estimate D2E/DX2 ! ! R10 R(4,11) 1.0866 estimate D2E/DX2 ! ! R11 R(5,6) 1.4422 estimate D2E/DX2 ! ! R12 R(5,10) 1.2702 estimate D2E/DX2 ! ! R13 R(6,7) 1.3859 estimate D2E/DX2 ! ! R14 R(6,9) 1.0866 estimate D2E/DX2 ! ! R15 R(7,8) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.5028 estimate D2E/DX2 ! ! A2 A(2,1,14) 113.115 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.5028 estimate D2E/DX2 ! ! A4 A(13,1,14) 106.5951 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.1645 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.5951 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.8621 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.8621 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.2346 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.5139 estimate D2E/DX2 ! ! A11 A(2,3,12) 118.7303 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.7555 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.6477 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.287 estimate D2E/DX2 ! ! A15 A(5,4,11) 117.0639 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.4409 estimate D2E/DX2 ! ! A17 A(4,5,10) 123.2786 estimate D2E/DX2 ! ! A18 A(6,5,10) 123.2786 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.6477 estimate D2E/DX2 ! ! A20 A(5,6,9) 117.0639 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.287 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.5139 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.7303 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.7555 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 151.0832 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -31.3387 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -88.789 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 88.789 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 31.3387 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -151.0832 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 177.5351 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -2.694 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.1718 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.5992 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -177.5351 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 2.694 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.1718 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.5992 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1127 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.4384 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.8836 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.3324 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.3708 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8945 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.194 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.3297 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.3708 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.194 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.8945 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.3297 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.1127 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.8836 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.4384 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 0.3324 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= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509294 3 6 0 1.190648 0.000000 2.249316 4 6 0 1.206983 0.050261 3.634189 5 6 0 0.002303 0.108934 4.424841 6 6 0 -1.203781 0.101221 3.634189 7 6 0 -1.189584 0.050314 2.249316 8 1 0 -2.140035 0.045530 1.714775 9 1 0 -2.147613 0.130129 4.171870 10 8 0 0.003242 0.153393 5.694228 11 1 0 2.151193 0.039259 4.171870 12 1 0 2.140047 -0.044944 1.714775 13 1 0 -0.892469 -0.493012 -0.401685 14 1 0 0.021395 1.012159 -0.432131 15 1 0 0.870839 -0.530285 -0.401685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.545008 1.401883 0.000000 4 C 3.829708 2.444281 1.385881 0.000000 5 C 4.426182 2.917582 2.481318 1.442161 0.000000 6 C 3.829708 2.444281 2.767925 2.411302 1.442161 7 C 2.545008 1.401883 2.380764 2.767925 2.481318 8 H 2.742676 2.150359 3.373611 3.858329 3.455154 9 H 4.694003 3.423227 3.854495 3.398351 2.164851 10 O 5.696294 4.187745 3.647037 2.388176 1.270165 11 H 4.694003 3.423227 2.149512 1.086625 2.164851 12 H 2.742676 2.150359 1.090465 2.136311 3.455154 13 H 1.095862 2.165965 3.407381 4.581608 4.945535 14 H 1.100755 2.189533 3.095444 4.343481 4.940279 15 H 1.095862 2.165965 2.722368 4.091248 4.945535 6 7 8 9 10 6 C 0.000000 7 C 1.385881 0.000000 8 H 2.136311 1.090465 0.000000 9 H 1.086625 2.149512 2.458563 0.000000 10 O 2.388176 3.647037 4.521208 2.635203 0.000000 11 H 3.398351 3.854495 4.944896 4.299766 2.635203 12 H 3.858329 3.373611 4.281038 4.944896 4.521208 13 H 4.091248 2.722368 2.515124 4.783419 6.195183 14 H 4.343481 3.095444 3.196147 5.165210 6.186282 15 H 4.581608 3.407381 3.725094 5.519475 6.195183 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 5.519475 3.725094 0.000000 14 H 5.165210 3.196147 1.761140 0.000000 15 H 4.783419 2.515124 1.763702 1.761140 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.046957 2.847526 0.000000 2 6 0 0.008147 1.339238 0.000000 3 6 0 0.010019 0.598791 1.190382 4 6 0 0.010019 -0.787006 1.205651 5 6 0 0.005707 -1.578343 -0.000000 6 6 0 0.010019 -0.787006 -1.205651 7 6 0 0.010019 0.598791 -1.190382 8 1 0 0.015356 1.133884 -2.140519 9 1 0 0.020701 -1.324655 -2.149883 10 8 0 0.007613 -2.848507 -0.000000 11 1 0 0.020701 -1.324655 2.149883 12 1 0 0.015356 1.133884 2.140519 13 1 0 0.449799 3.267628 -0.881851 14 1 0 -1.074444 3.242407 -0.000000 15 1 0 0.449799 3.267628 0.881851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5781004 1.4819944 1.1795807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9020839914 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.046957 2.847526 0.000000 2 C 2 1.9255 1.100 0.008147 1.339238 0.000000 3 C 3 1.9255 1.100 0.010019 0.598791 1.190382 4 C 4 1.9255 1.100 0.010019 -0.787006 1.205651 5 C 5 1.9255 1.100 0.005707 -1.578343 -0.000000 6 C 6 1.9255 1.100 0.010019 -0.787006 -1.205651 7 C 7 1.9255 1.100 0.010019 0.598791 -1.190382 8 H 8 1.4430 1.100 0.015356 1.133884 -2.140519 9 H 9 1.4430 1.100 0.020701 -1.324655 -2.149883 10 O 10 1.7500 1.100 0.007613 -2.848507 -0.000000 11 H 11 1.4430 1.100 0.020701 -1.324655 2.149883 12 H 12 1.4430 1.100 0.015356 1.133884 2.140519 13 H 13 1.4430 1.100 0.449799 3.267628 -0.881851 14 H 14 1.4430 1.100 -1.074444 3.242407 0.000000 15 H 15 1.4430 1.100 0.449799 3.267628 0.881851 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.92D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') 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= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 824 70. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 834 55. Error on total polarization charges = 0.02379 SCF Done: E(RB3LYP) = -346.417911008 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.03476 -10.19216 -10.15427 -10.15021 -10.15018 Alpha occ. eigenvalues -- -10.14612 -10.13430 -10.13429 -0.95660 -0.82108 Alpha occ. eigenvalues -- -0.73037 -0.71969 -0.64564 -0.58096 -0.54904 Alpha occ. eigenvalues -- -0.46250 -0.44680 -0.42741 -0.40516 -0.39217 Alpha occ. eigenvalues -- -0.37729 -0.37422 -0.35989 -0.33613 -0.31956 Alpha occ. eigenvalues -- -0.28927 -0.23595 -0.20969 -0.16510 Alpha virt. eigenvalues -- 0.00496 0.01021 0.02357 0.02596 0.02821 Alpha virt. eigenvalues -- 0.04177 0.05525 0.05814 0.06288 0.07247 Alpha virt. eigenvalues -- 0.07609 0.08415 0.08498 0.10006 0.11648 Alpha virt. eigenvalues -- 0.12640 0.13116 0.13289 0.14299 0.14401 Alpha virt. eigenvalues -- 0.16542 0.16745 0.17426 0.17764 0.17929 Alpha virt. eigenvalues -- 0.19037 0.19774 0.20829 0.21854 0.21857 Alpha virt. eigenvalues -- 0.22083 0.23513 0.23539 0.25147 0.25356 Alpha virt. eigenvalues -- 0.25442 0.26301 0.27212 0.27635 0.28332 Alpha virt. eigenvalues -- 0.30340 0.32186 0.33153 0.33603 0.35828 Alpha virt. eigenvalues -- 0.37837 0.38604 0.41584 0.44144 0.46939 Alpha virt. eigenvalues -- 0.48123 0.51497 0.52495 0.53154 0.54084 Alpha virt. eigenvalues -- 0.54706 0.54781 0.55604 0.56111 0.59089 Alpha virt. eigenvalues -- 0.59586 0.60654 0.61547 0.62098 0.64002 Alpha virt. eigenvalues -- 0.64258 0.64895 0.66225 0.66893 0.69263 Alpha virt. eigenvalues -- 0.69364 0.71831 0.72303 0.73319 0.75534 Alpha virt. eigenvalues -- 0.76156 0.79085 0.79152 0.79469 0.81718 Alpha virt. eigenvalues -- 0.83012 0.84136 0.84748 0.87365 0.87695 Alpha virt. eigenvalues -- 0.88481 0.89147 0.89966 0.94328 0.99012 Alpha virt. eigenvalues -- 1.02010 1.04556 1.05440 1.10679 1.12319 Alpha virt. eigenvalues -- 1.13278 1.14155 1.15768 1.19894 1.21683 Alpha virt. eigenvalues -- 1.23882 1.24520 1.25071 1.27874 1.28458 Alpha virt. eigenvalues -- 1.29552 1.32791 1.36304 1.36818 1.37171 Alpha virt. eigenvalues -- 1.40118 1.40482 1.40897 1.49677 1.50011 Alpha virt. eigenvalues -- 1.54595 1.55107 1.58989 1.64429 1.67116 Alpha virt. eigenvalues -- 1.67771 1.71356 1.73538 1.79114 1.80895 Alpha virt. eigenvalues -- 1.82307 1.82368 1.82876 1.87297 1.93280 Alpha virt. eigenvalues -- 1.97236 1.99616 2.02236 2.07442 2.16339 Alpha virt. eigenvalues -- 2.22693 2.23696 2.25121 2.30625 2.36238 Alpha virt. eigenvalues -- 2.36690 2.39234 2.41569 2.51246 2.52446 Alpha virt. eigenvalues -- 2.61521 2.66790 2.67466 2.69129 2.69554 Alpha virt. eigenvalues -- 2.72639 2.77072 2.77127 2.78213 2.78887 Alpha virt. eigenvalues -- 2.82970 2.88311 2.90338 2.91246 2.92028 Alpha virt. eigenvalues -- 2.98386 3.06544 3.09090 3.12177 3.12592 Alpha virt. eigenvalues -- 3.15184 3.17660 3.18143 3.24542 3.26602 Alpha virt. eigenvalues -- 3.29064 3.34667 3.35090 3.37138 3.38502 Alpha virt. eigenvalues -- 3.38672 3.39218 3.45394 3.46280 3.47503 Alpha virt. eigenvalues -- 3.49414 3.54175 3.54750 3.58266 3.58893 Alpha virt. eigenvalues -- 3.59353 3.60713 3.65392 3.66485 3.68336 Alpha virt. eigenvalues -- 3.69053 3.72109 3.75069 3.77507 3.78861 Alpha virt. eigenvalues -- 3.80616 3.85014 3.87385 3.93423 3.95900 Alpha virt. eigenvalues -- 3.98385 4.09344 4.11188 4.11209 4.18572 Alpha virt. eigenvalues -- 4.26114 4.30608 4.45008 4.55045 4.69279 Alpha virt. eigenvalues -- 4.77177 4.86506 5.13150 5.18975 5.45827 Alpha virt. eigenvalues -- 6.03694 6.87957 6.94047 7.09968 7.31798 Alpha virt. eigenvalues -- 7.33349 23.69841 23.94559 24.04195 24.07289 Alpha virt. eigenvalues -- 24.11761 24.16598 24.23386 50.11954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.355461 0.050679 -0.044961 -0.003938 -0.034003 -0.003938 2 C 0.050679 5.283309 0.063736 0.291479 -0.520912 0.291479 3 C -0.044961 0.063736 6.021801 -0.281501 0.424313 -0.215443 4 C -0.003938 0.291479 -0.281501 6.803187 -0.118262 -0.699790 5 C -0.034003 -0.520912 0.424313 -0.118262 5.567148 -0.118262 6 C -0.003938 0.291479 -0.215443 -0.699790 -0.118262 6.803187 7 C -0.044961 0.063736 0.255755 -0.215443 0.424313 -0.281501 8 H -0.002962 -0.083462 0.053534 -0.029227 0.010227 -0.022335 9 H 0.000618 0.027158 -0.024209 0.059232 -0.099712 0.437046 10 O 0.001891 0.012310 -0.050237 -0.191455 0.464343 -0.191455 11 H 0.000618 0.027158 -0.073702 0.437046 -0.099712 0.059232 12 H -0.002962 -0.083462 0.396235 -0.022335 0.010227 -0.029227 13 H 0.453110 -0.089903 -0.004724 -0.001364 -0.000525 0.006678 14 H 0.354262 0.010775 -0.010457 0.001539 0.000518 0.001539 15 H 0.453110 -0.089903 0.001503 0.006678 -0.000525 -0.001364 7 8 9 10 11 12 1 C -0.044961 -0.002962 0.000618 0.001891 0.000618 -0.002962 2 C 0.063736 -0.083462 0.027158 0.012310 0.027158 -0.083462 3 C 0.255755 0.053534 -0.024209 -0.050237 -0.073702 0.396235 4 C -0.215443 -0.029227 0.059232 -0.191455 0.437046 -0.022335 5 C 0.424313 0.010227 -0.099712 0.464343 -0.099712 0.010227 6 C -0.281501 -0.022335 0.437046 -0.191455 0.059232 -0.029227 7 C 6.021801 0.396235 -0.073702 -0.050237 -0.024209 0.053534 8 H 0.396235 0.608087 -0.009025 -0.001028 0.000140 -0.000651 9 H -0.073702 -0.009025 0.605885 0.010571 -0.000629 0.000140 10 O -0.050237 -0.001028 0.010571 8.834385 0.010571 -0.001028 11 H -0.024209 0.000140 -0.000629 0.010571 0.605885 -0.009025 12 H 0.053534 -0.000651 0.000140 -0.001028 -0.009025 0.608087 13 H 0.001503 0.003489 -0.000043 -0.000006 0.000022 -0.000090 14 H -0.010457 0.000737 0.000004 -0.000024 0.000004 0.000737 15 H -0.004724 -0.000090 0.000022 -0.000006 -0.000043 0.003489 13 14 15 1 C 0.453110 0.354262 0.453110 2 C -0.089903 0.010775 -0.089903 3 C -0.004724 -0.010457 0.001503 4 C -0.001364 0.001539 0.006678 5 C -0.000525 0.000518 -0.000525 6 C 0.006678 0.001539 -0.001364 7 C 0.001503 -0.010457 -0.004724 8 H 0.003489 0.000737 -0.000090 9 H -0.000043 0.000004 0.000022 10 O -0.000006 -0.000024 -0.000006 11 H 0.000022 0.000004 -0.000043 12 H -0.000090 0.000737 0.003489 13 H 0.581596 -0.039541 -0.025977 14 H -0.039541 0.608454 -0.039541 15 H -0.025977 -0.039541 0.581596 Mulliken charges: 1 1 C -0.532026 2 C 0.745821 3 C -0.511644 4 C -0.035844 5 C 0.090823 6 C -0.035844 7 C -0.511644 8 H 0.076330 9 H 0.066645 10 O -0.848595 11 H 0.066645 12 H 0.076330 13 H 0.115775 14 H 0.121451 15 H 0.115775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179025 2 C 0.745821 3 C -0.435313 4 C 0.030801 5 C 0.090823 6 C 0.030801 7 C -0.435313 10 O -0.848595 Electronic spatial extent (au): = 1013.2801 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0596 Y= 9.6836 Z= -0.0000 Tot= 9.6838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6154 YY= -81.1174 ZZ= -50.6574 XY= 0.0354 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5147 YY= -18.9874 ZZ= 11.4727 XY= 0.0354 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7980 YYY= 92.9555 ZZZ= -0.0000 XYY= -0.0046 XXY= 1.2466 XXZ= 0.0000 XZZ= 0.6337 YZZ= 3.6217 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -77.0637 YYYY= -1337.1216 ZZZZ= -331.3156 XXXY= 2.0701 XXXZ= 0.0000 YYYX= 5.9248 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -188.8799 XXZZ= -78.6177 YYZZ= -228.4135 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.0363 N-N= 3.299020839914D+02 E-N=-1.477788143990D+03 KE= 3.449088387665D+02 Symmetry A' KE= 2.580548504802D+02 Symmetry A" KE= 8.685398828622D+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 -0.000019308 -0.000913391 -0.003452644 2 6 0.000034919 0.001651904 0.001995731 3 6 0.000745267 -0.000411683 -0.003973042 4 6 -0.004320048 0.000329655 0.007176716 5 6 -0.000028818 -0.001363323 -0.027876169 6 6 0.004330120 0.000146804 0.007176716 7 6 -0.000761999 -0.000379822 -0.003973042 8 1 0.001206686 0.000075887 0.000863974 9 1 -0.000818287 0.000075919 -0.000808902 10 8 0.000016577 0.000784210 0.019377922 11 1 0.000820765 0.000041272 -0.000808902 12 1 -0.001202401 0.000126811 0.000863974 13 1 0.000968707 0.000726141 0.000763048 14 1 -0.000035022 -0.001656814 0.001911572 15 1 -0.000937157 0.000766428 0.000763048 ------------------------------------------------------------------- Cartesian Forces: Max 0.027876169 RMS 0.005508929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019393505 RMS 0.002605062 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00643 0.01438 0.01531 0.01730 0.01870 Eigenvalues --- 0.01943 0.02081 0.02110 0.02176 0.02185 Eigenvalues --- 0.06872 0.07043 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22911 0.23995 0.24976 0.24999 0.31421 Eigenvalues --- 0.33599 0.34144 0.34144 0.34759 0.34759 Eigenvalues --- 0.35206 0.35206 0.37730 0.38216 0.43589 Eigenvalues --- 0.43930 0.46351 0.48043 0.76210 RFO step: Lambda=-7.88112689D-04 EMin= 6.43002377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409516 RMS(Int)= 0.00001928 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 ClnCor: largest displacement from symmetrization is 1.46D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 0.00001 0.00000 0.00005 0.00005 2.85220 R2 2.07088 -0.00140 0.00000 -0.00408 -0.00408 2.06680 R3 2.08012 -0.00227 0.00000 -0.00676 -0.00676 2.07337 R4 2.07088 -0.00140 0.00000 -0.00408 -0.00408 2.06680 R5 2.64917 -0.00125 0.00000 -0.00253 -0.00253 2.64664 R6 2.64917 -0.00125 0.00000 -0.00253 -0.00253 2.64664 R7 2.61894 0.00211 0.00000 0.00439 0.00439 2.62333 R8 2.06068 -0.00148 0.00000 -0.00424 -0.00424 2.05644 R9 2.72529 -0.00494 0.00000 -0.01279 -0.01279 2.71250 R10 2.05342 0.00031 0.00000 0.00089 0.00089 2.05431 R11 2.72529 -0.00494 0.00000 -0.01279 -0.01279 2.71250 R12 2.40026 0.01939 0.00000 0.02542 0.02542 2.42569 R13 2.61894 0.00211 0.00000 0.00439 0.00439 2.62333 R14 2.05342 0.00031 0.00000 0.00089 0.00089 2.05431 R15 2.06068 -0.00148 0.00000 -0.00424 -0.00424 2.05644 A1 1.94609 0.00001 0.00000 0.00075 0.00074 1.94683 A2 1.97423 -0.00159 0.00000 -0.01122 -0.01123 1.96300 A3 1.94609 0.00001 0.00000 0.00075 0.00074 1.94683 A4 1.86044 0.00066 0.00000 0.00286 0.00285 1.86329 A5 1.87037 0.00039 0.00000 0.00493 0.00493 1.87530 A6 1.86044 0.00066 0.00000 0.00286 0.00285 1.86329 A7 2.12690 0.00000 0.00000 -0.00039 -0.00041 2.12649 A8 2.12690 0.00000 0.00000 -0.00039 -0.00041 2.12649 A9 2.02868 0.00001 0.00000 0.00117 0.00115 2.02983 A10 2.13827 -0.00058 0.00000 -0.00196 -0.00196 2.13631 A11 2.07223 0.00046 0.00000 0.00204 0.00204 2.07427 A12 2.07267 0.00012 0.00000 -0.00007 -0.00007 2.07260 A13 2.14061 -0.00049 0.00000 -0.00249 -0.00249 2.13812 A14 2.09940 -0.00089 0.00000 -0.00581 -0.00581 2.09359 A15 2.04315 0.00138 0.00000 0.00831 0.00831 2.05146 A16 1.97992 0.00212 0.00000 0.00776 0.00776 1.98768 A17 2.15162 -0.00106 0.00000 -0.00385 -0.00386 2.14775 A18 2.15162 -0.00106 0.00000 -0.00385 -0.00386 2.14775 A19 2.14061 -0.00049 0.00000 -0.00249 -0.00249 2.13812 A20 2.04315 0.00138 0.00000 0.00831 0.00831 2.05146 A21 2.09940 -0.00089 0.00000 -0.00581 -0.00581 2.09359 A22 2.13827 -0.00058 0.00000 -0.00196 -0.00196 2.13631 A23 2.07223 0.00046 0.00000 0.00204 0.00204 2.07427 A24 2.07267 0.00012 0.00000 -0.00007 -0.00007 2.07260 D1 2.63690 0.00017 0.00000 -0.00207 -0.00207 2.63483 D2 -0.54696 0.00035 0.00000 0.00935 0.00935 -0.53761 D3 -1.54966 -0.00009 0.00000 -0.00571 -0.00571 -1.55537 D4 1.54966 0.00009 0.00000 0.00571 0.00571 1.55537 D5 0.54696 -0.00035 0.00000 -0.00935 -0.00935 0.53761 D6 -2.63690 -0.00017 0.00000 0.00207 0.00207 -2.63483 D7 3.09857 0.00016 0.00000 0.00905 0.00905 3.10762 D8 -0.04702 0.00018 0.00000 0.01019 0.01019 -0.03683 D9 -0.00300 -0.00001 0.00000 -0.00173 -0.00174 -0.00474 D10 3.13460 0.00001 0.00000 -0.00059 -0.00060 3.13400 D11 -3.09857 -0.00016 0.00000 -0.00905 -0.00905 -3.10762 D12 0.04702 -0.00018 0.00000 -0.01019 -0.01019 0.03683 D13 0.00300 0.00001 0.00000 0.00173 0.00174 0.00474 D14 -3.13460 -0.00001 0.00000 0.00059 0.00060 -3.13400 D15 -0.00197 0.00004 0.00000 0.00254 0.00253 0.00057 D16 3.13179 0.00007 0.00000 0.00371 0.00370 3.13549 D17 -3.13956 0.00002 0.00000 0.00139 0.00139 -3.13817 D18 -0.00580 0.00005 0.00000 0.00256 0.00256 -0.00325 D19 0.00647 -0.00006 0.00000 -0.00293 -0.00293 0.00354 D20 3.13975 0.00007 0.00000 0.00396 0.00396 -3.13947 D21 -3.12753 -0.00008 0.00000 -0.00400 -0.00401 -3.13153 D22 0.00575 0.00004 0.00000 0.00288 0.00288 0.00863 D23 -0.00647 0.00006 0.00000 0.00293 0.00293 -0.00354 D24 3.12753 0.00008 0.00000 0.00400 0.00401 3.13153 D25 -3.13975 -0.00007 0.00000 -0.00396 -0.00396 3.13947 D26 -0.00575 -0.00004 0.00000 -0.00288 -0.00288 -0.00863 D27 0.00197 -0.00004 0.00000 -0.00254 -0.00253 -0.00057 D28 3.13956 -0.00002 0.00000 -0.00139 -0.00139 3.13817 D29 -3.13179 -0.00007 0.00000 -0.00371 -0.00370 -3.13549 D30 0.00580 -0.00005 0.00000 -0.00256 -0.00256 0.00325 Item Value Threshold Converged? Maximum Force 0.019394 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.014425 0.001800 NO RMS Displacement 0.004097 0.001200 NO Predicted change in Energy=-3.950103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000075 -0.003527 -0.000548 2 6 0 0.000104 0.004943 1.508748 3 6 0 1.189984 0.002295 2.247463 4 6 0 1.204363 0.049809 3.634781 5 6 0 0.002210 0.104531 4.417208 6 6 0 -1.201182 0.100658 3.634781 7 6 0 -1.188824 0.052579 2.247463 8 1 0 -2.138070 0.049190 1.715343 9 1 0 -2.147792 0.130955 4.168435 10 8 0 0.003193 0.151030 5.699983 11 1 0 2.151407 0.040076 4.168435 12 1 0 2.138239 -0.041205 1.715343 13 1 0 -0.892361 -0.494426 -0.399337 14 1 0 0.021302 1.007747 -0.425602 15 1 0 0.870670 -0.531694 -0.399337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509319 0.000000 3 C 2.543585 1.400543 0.000000 4 C 3.830030 2.443823 1.388206 0.000000 5 C 4.419077 2.910165 2.475693 1.435395 0.000000 6 C 3.830030 2.443823 2.766226 2.406083 1.435395 7 C 2.543585 1.400543 2.379340 2.766226 2.475693 8 H 2.741913 2.148588 3.370652 3.854361 3.447308 9 H 4.691609 3.421005 3.853237 3.395337 2.164507 10 O 5.702626 4.193781 3.653832 2.391258 1.283618 11 H 4.691609 3.421005 2.148464 1.087094 2.164507 12 H 2.741913 2.148588 1.088223 2.136504 3.447308 13 H 1.093705 2.164868 3.404180 4.578925 4.935394 14 H 1.097180 2.178939 3.085778 4.336357 4.926355 15 H 1.093705 2.164868 2.718944 4.089451 4.935394 6 7 8 9 10 6 C 0.000000 7 C 1.388206 0.000000 8 H 2.136504 1.088223 0.000000 9 H 1.087094 2.148464 2.454474 0.000000 10 O 2.391258 3.653832 4.524680 2.640601 0.000000 11 H 3.395337 3.853237 4.941392 4.300159 2.640601 12 H 3.854361 3.370652 4.277264 4.941392 4.524680 13 H 4.089451 2.718944 2.513799 4.778258 6.198414 14 H 4.336357 3.085778 3.188317 5.155474 6.185231 15 H 4.578925 3.404180 3.723146 5.514958 6.198414 11 12 13 14 15 11 H 0.000000 12 H 2.454474 0.000000 13 H 5.514958 3.723146 0.000000 14 H 5.155474 3.188317 1.758407 0.000000 15 H 4.778258 2.513799 1.763425 1.758407 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.037784 2.847998 0.000000 2 6 0 0.005729 1.339306 0.000000 3 6 0 0.008685 0.600254 1.189670 4 6 0 0.008685 -0.787888 1.203041 5 6 0 0.006345 -1.570859 -0.000000 6 6 0 0.008685 -0.787888 -1.203041 7 6 0 0.008685 0.600254 -1.189670 8 1 0 0.013794 1.132866 -2.138632 9 1 0 0.016786 -1.321579 -2.150079 10 8 0 0.004041 -2.854475 -0.000000 11 1 0 0.016786 -1.321579 2.150079 12 1 0 0.013794 1.132866 2.138632 13 1 0 0.457827 3.264103 -0.881713 14 1 0 -1.063323 3.237964 0.000000 15 1 0 0.457827 3.264103 0.881713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5917167 1.4808866 1.1794086 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8990181499 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.037784 2.847998 0.000000 2 C 2 1.9255 1.100 0.005729 1.339306 0.000000 3 C 3 1.9255 1.100 0.008685 0.600254 1.189670 4 C 4 1.9255 1.100 0.008685 -0.787888 1.203041 5 C 5 1.9255 1.100 0.006345 -1.570859 -0.000000 6 C 6 1.9255 1.100 0.008685 -0.787888 -1.203041 7 C 7 1.9255 1.100 0.008685 0.600254 -1.189670 8 H 8 1.4430 1.100 0.013794 1.132866 -2.138632 9 H 9 1.4430 1.100 0.016786 -1.321579 -2.150079 10 O 10 1.7500 1.100 0.004041 -2.854475 -0.000000 11 H 11 1.4430 1.100 0.016786 -1.321579 2.150079 12 H 12 1.4430 1.100 0.013794 1.132866 2.138632 13 H 13 1.4430 1.100 0.457827 3.264103 -0.881713 14 H 14 1.4430 1.100 -1.063323 3.237964 0.000000 15 H 15 1.4430 1.100 0.457827 3.264103 0.881713 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.88D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385130/Gau-107567.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000812 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') 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= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 847. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 742 463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1082 435. Error on total polarization charges = 0.02380 SCF Done: E(RB3LYP) = -346.418459931 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0044 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 -0.000005104 -0.000241455 -0.001320565 2 6 0.000005190 0.000245513 0.001386070 3 6 0.000155439 -0.000145553 -0.001433357 4 6 -0.001704952 -0.000025548 0.003469622 5 6 0.000002042 0.000096614 -0.012292079 6 6 0.001702349 -0.000097573 0.003469622 7 6 -0.000161451 -0.000138855 -0.001433357 8 1 0.000068854 0.000042397 0.000184001 9 1 -0.000097595 0.000022198 -0.000489158 10 8 0.000001205 0.000056998 0.007962656 11 1 0.000098446 0.000018054 -0.000489158 12 1 -0.000067001 0.000045269 0.000184001 13 1 0.000107093 0.000076356 0.000256056 14 1 -0.000000745 -0.000035227 0.000289589 15 1 -0.000103771 0.000080813 0.000256056 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292079 RMS 0.002372139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007959497 RMS 0.001083784 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.49D-04 DEPred=-3.95D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 5.0454D-01 1.4745D-01 Trust test= 1.39D+00 RLast= 4.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01430 0.01542 0.01748 0.01867 Eigenvalues --- 0.01942 0.02081 0.02109 0.02176 0.02185 Eigenvalues --- 0.06957 0.07056 0.15021 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.22000 Eigenvalues --- 0.22362 0.23121 0.24987 0.25000 0.30798 Eigenvalues --- 0.32316 0.33800 0.34144 0.34350 0.34759 Eigenvalues --- 0.35102 0.35206 0.35439 0.38224 0.43553 Eigenvalues --- 0.43581 0.46348 0.47534 0.60057 RFO step: Lambda=-4.32371861D-05 EMin= 6.43002377D-03 Quartic linear search produced a step of 0.68817. Iteration 1 RMS(Cart)= 0.00348130 RMS(Int)= 0.00003660 Iteration 2 RMS(Cart)= 0.00003599 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 ClnCor: largest displacement from symmetrization is 8.05D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85220 0.00052 0.00003 0.00276 0.00279 2.85499 R2 2.06680 -0.00021 -0.00281 0.00145 -0.00135 2.06545 R3 2.07337 -0.00015 -0.00465 0.00344 -0.00121 2.07216 R4 2.06680 -0.00021 -0.00281 0.00145 -0.00135 2.06545 R5 2.64664 -0.00031 -0.00174 0.00066 -0.00109 2.64556 R6 2.64664 -0.00031 -0.00174 0.00066 -0.00109 2.64556 R7 2.62333 0.00081 0.00302 0.00014 0.00316 2.62649 R8 2.05644 -0.00015 -0.00291 0.00188 -0.00103 2.05541 R9 2.71250 -0.00237 -0.00880 -0.00255 -0.01134 2.70116 R10 2.05431 -0.00015 0.00061 -0.00129 -0.00068 2.05363 R11 2.71250 -0.00237 -0.00880 -0.00255 -0.01134 2.70116 R12 2.42569 0.00796 0.01749 0.00175 0.01924 2.44493 R13 2.62333 0.00081 0.00302 0.00014 0.00316 2.62649 R14 2.05431 -0.00015 0.00061 -0.00129 -0.00068 2.05363 R15 2.05644 -0.00015 -0.00291 0.00188 -0.00103 2.05541 A1 1.94683 -0.00016 0.00051 -0.00201 -0.00151 1.94531 A2 1.96300 -0.00028 -0.00773 0.00351 -0.00423 1.95877 A3 1.94683 -0.00016 0.00051 -0.00201 -0.00151 1.94531 A4 1.86329 0.00022 0.00196 0.00042 0.00237 1.86565 A5 1.87530 0.00021 0.00339 -0.00028 0.00311 1.87841 A6 1.86329 0.00022 0.00196 0.00042 0.00237 1.86565 A7 2.12649 -0.00005 -0.00028 -0.00053 -0.00083 2.12566 A8 2.12649 -0.00005 -0.00028 -0.00053 -0.00083 2.12566 A9 2.02983 0.00010 0.00079 0.00111 0.00187 2.03169 A10 2.13631 -0.00038 -0.00135 -0.00105 -0.00240 2.13390 A11 2.07427 0.00032 0.00140 0.00128 0.00269 2.07696 A12 2.07260 0.00006 -0.00005 -0.00023 -0.00028 2.07232 A13 2.13812 -0.00029 -0.00171 -0.00100 -0.00270 2.13542 A14 2.09359 -0.00034 -0.00400 -0.00038 -0.00439 2.08920 A15 2.05146 0.00063 0.00572 0.00140 0.00710 2.05856 A16 1.98768 0.00125 0.00534 0.00296 0.00828 1.99596 A17 2.14775 -0.00063 -0.00266 -0.00150 -0.00421 2.14354 A18 2.14775 -0.00063 -0.00266 -0.00150 -0.00421 2.14354 A19 2.13812 -0.00029 -0.00171 -0.00100 -0.00270 2.13542 A20 2.05146 0.00063 0.00572 0.00140 0.00710 2.05856 A21 2.09359 -0.00034 -0.00400 -0.00038 -0.00439 2.08920 A22 2.13631 -0.00038 -0.00135 -0.00105 -0.00240 2.13390 A23 2.07427 0.00032 0.00140 0.00128 0.00269 2.07696 A24 2.07260 0.00006 -0.00005 -0.00023 -0.00028 2.07232 D1 2.63483 -0.00000 -0.00142 -0.00246 -0.00389 2.63094 D2 -0.53761 0.00004 0.00643 -0.00065 0.00577 -0.53184 D3 -1.55537 -0.00002 -0.00393 -0.00091 -0.00483 -1.56020 D4 1.55537 0.00002 0.00393 0.00091 0.00483 1.56020 D5 0.53761 -0.00004 -0.00643 0.00065 -0.00577 0.53184 D6 -2.63483 0.00000 0.00142 0.00246 0.00389 -2.63094 D7 3.10762 0.00002 0.00623 -0.00055 0.00568 3.11330 D8 -0.03683 0.00003 0.00701 -0.00035 0.00667 -0.03016 D9 -0.00474 -0.00002 -0.00120 -0.00225 -0.00345 -0.00818 D10 3.13400 -0.00001 -0.00041 -0.00204 -0.00245 3.13154 D11 -3.10762 -0.00002 -0.00623 0.00055 -0.00568 -3.11330 D12 0.03683 -0.00003 -0.00701 0.00035 -0.00667 0.03016 D13 0.00474 0.00002 0.00120 0.00225 0.00345 0.00818 D14 -3.13400 0.00001 0.00041 0.00204 0.00245 -3.13154 D15 0.00057 -0.00003 0.00174 -0.00325 -0.00150 -0.00093 D16 3.13549 -0.00000 0.00255 -0.00161 0.00093 3.13642 D17 -3.13817 -0.00004 0.00096 -0.00346 -0.00249 -3.14066 D18 -0.00325 -0.00001 0.00176 -0.00182 -0.00007 -0.00331 D19 0.00354 0.00007 -0.00201 0.00813 0.00613 0.00967 D20 -3.13947 -0.00011 0.00273 -0.01315 -0.01042 3.13329 D21 -3.13153 0.00005 -0.00276 0.00654 0.00378 -3.12775 D22 0.00863 -0.00013 0.00198 -0.01474 -0.01276 -0.00413 D23 -0.00354 -0.00007 0.00201 -0.00813 -0.00613 -0.00967 D24 3.13153 -0.00005 0.00276 -0.00654 -0.00378 3.12775 D25 3.13947 0.00011 -0.00273 0.01315 0.01042 -3.13329 D26 -0.00863 0.00013 -0.00198 0.01474 0.01276 0.00413 D27 -0.00057 0.00003 -0.00174 0.00325 0.00150 0.00093 D28 3.13817 0.00004 -0.00096 0.00346 0.00249 3.14066 D29 -3.13549 0.00000 -0.00255 0.00161 -0.00093 -3.13642 D30 0.00325 0.00001 -0.00176 0.00182 0.00007 0.00331 Item Value Threshold Converged? Maximum Force 0.007959 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.015176 0.001800 NO RMS Displacement 0.003498 0.001200 NO Predicted change in Energy=-1.263481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000106 -0.004998 -0.001398 2 6 0 0.000202 0.009572 1.509329 3 6 0 1.190224 0.004142 2.246709 4 6 0 1.202570 0.050661 3.635754 5 6 0 0.002292 0.108436 4.409811 6 6 0 -1.199355 0.101434 3.635754 7 6 0 -1.188986 0.054435 2.246709 8 1 0 -2.138683 0.050762 1.716516 9 1 0 -2.147234 0.130386 4.166490 10 8 0 0.003023 0.143000 5.703149 11 1 0 2.150825 0.039532 4.166490 12 1 0 2.138918 -0.039660 1.716516 13 1 0 -0.892835 -0.496613 -0.396335 14 1 0 0.021260 1.005769 -0.426003 15 1 0 0.871052 -0.533898 -0.396335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510798 0.000000 3 C 2.543807 1.399968 0.000000 4 C 3.831241 2.443166 1.389879 0.000000 5 C 4.412668 2.902167 2.470034 1.429394 0.000000 6 C 3.831241 2.443166 2.765682 2.402461 1.429394 7 C 2.543807 1.399968 2.379741 2.765682 2.470034 8 H 2.743693 2.149291 3.371187 3.853238 3.441067 9 H 4.690392 3.418564 3.852287 3.392524 2.163365 10 O 5.706468 4.195943 3.657281 2.391978 1.293800 11 H 4.690392 3.418564 2.146990 1.086735 2.163365 12 H 2.743693 2.149291 1.087678 2.137377 3.441067 13 H 1.092989 2.164554 3.402289 4.576895 4.926091 14 H 1.096538 2.176778 3.084335 4.336542 4.918401 15 H 1.092989 2.164554 2.716071 4.087708 4.926091 6 7 8 9 10 6 C 0.000000 7 C 1.389879 0.000000 8 H 2.137377 1.087678 0.000000 9 H 1.086735 2.146990 2.451283 0.000000 10 O 2.391978 3.657281 4.526440 2.642931 0.000000 11 H 3.392524 3.852287 4.939877 4.299019 2.642931 12 H 3.853238 3.371187 4.278556 4.939877 4.526440 13 H 4.087708 2.716071 2.513144 4.773470 6.198013 14 H 4.336542 3.084335 3.188696 5.153606 6.189605 15 H 4.576895 3.402289 3.723502 5.510961 6.198013 11 12 13 14 15 11 H 0.000000 12 H 2.451283 0.000000 13 H 5.510961 3.723502 0.000000 14 H 5.153606 3.188696 1.758864 0.000000 15 H 4.773470 2.513144 1.764281 1.758864 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.033986 2.848685 -0.000000 2 6 0 0.002287 1.338322 -0.000000 3 6 0 0.007391 0.600696 1.189870 4 6 0 0.007391 -0.789136 1.201230 5 6 0 0.001062 -1.563844 0.000000 6 6 0 0.007391 -0.789136 -1.201230 7 6 0 0.007391 0.600696 -1.189870 8 1 0 0.013279 1.131388 -2.139278 9 1 0 0.016343 -1.319871 -2.149510 10 8 0 0.010033 -2.857613 0.000000 11 1 0 0.016343 -1.319871 2.149510 12 1 0 0.013279 1.131388 2.139278 13 1 0 0.462806 3.260572 -0.882140 14 1 0 -1.058695 3.239028 0.000000 15 1 0 0.462806 3.260572 0.882140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5976592 1.4807157 1.1795365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8927654208 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.033986 2.848685 -0.000000 2 C 2 1.9255 1.100 0.002287 1.338322 -0.000000 3 C 3 1.9255 1.100 0.007391 0.600696 1.189870 4 C 4 1.9255 1.100 0.007391 -0.789136 1.201230 5 C 5 1.9255 1.100 0.001062 -1.563844 0.000000 6 C 6 1.9255 1.100 0.007391 -0.789136 -1.201230 7 C 7 1.9255 1.100 0.007391 0.600696 -1.189870 8 H 8 1.4430 1.100 0.013279 1.131388 -2.139278 9 H 9 1.4430 1.100 0.016343 -1.319871 -2.149510 10 O 10 1.7500 1.100 0.010033 -2.857613 0.000000 11 H 11 1.4430 1.100 0.016343 -1.319871 2.149510 12 H 12 1.4430 1.100 0.013279 1.131388 2.139278 13 H 13 1.4430 1.100 0.462806 3.260572 -0.882140 14 H 14 1.4430 1.100 -1.058695 3.239028 0.000000 15 H 15 1.4430 1.100 0.462806 3.260572 0.882140 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.86D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385130/Gau-107567.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') 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= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1104 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1270 183. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -346.418576356 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0044 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 0.000005788 0.000273812 0.000172303 2 6 -0.000011235 -0.000531504 0.000069677 3 6 -0.000082981 0.000233467 0.000063345 4 6 0.000358730 0.000522396 -0.000188500 5 6 -0.000035796 -0.001693426 -0.000037774 6 6 -0.000336334 0.000537089 -0.000188500 7 6 0.000092773 0.000229752 0.000063345 8 1 -0.000064492 -0.000054980 -0.000068219 9 1 0.000098962 -0.000036335 0.000027488 10 8 0.000013943 0.000659607 0.000363173 11 1 -0.000100409 -0.000032121 0.000027488 12 1 0.000062111 -0.000057656 -0.000068219 13 1 -0.000091902 -0.000073755 -0.000041877 14 1 0.000002140 0.000101227 -0.000151853 15 1 0.000088704 -0.000077573 -0.000041877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693426 RMS 0.000331555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380674 RMS 0.000131211 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-04 DEPred=-1.26D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 5.0454D-01 1.3405D-01 Trust test= 9.21D-01 RLast= 4.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00643 0.01453 0.01645 0.01798 0.01865 Eigenvalues --- 0.01934 0.02081 0.02111 0.02176 0.02191 Eigenvalues --- 0.06996 0.07077 0.14943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16111 0.21817 Eigenvalues --- 0.22000 0.23077 0.24994 0.24995 0.30562 Eigenvalues --- 0.32364 0.33802 0.34144 0.34330 0.34759 Eigenvalues --- 0.35090 0.35206 0.35486 0.38234 0.43455 Eigenvalues --- 0.43576 0.46346 0.47305 0.57056 RFO step: Lambda=-4.13243171D-05 EMin= 6.43002377D-03 Quartic linear search produced a step of -0.09218. Iteration 1 RMS(Cart)= 0.00343714 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00003425 RMS(Int)= 0.00003131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003131 ClnCor: largest displacement from symmetrization is 6.61D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85499 0.00006 -0.00026 0.00078 0.00053 2.85552 R2 2.06545 0.00012 0.00012 0.00005 0.00017 2.06562 R3 2.07216 0.00015 0.00011 0.00016 0.00028 2.07243 R4 2.06545 0.00012 0.00012 0.00005 0.00017 2.06562 R5 2.64556 0.00002 0.00010 -0.00019 -0.00011 2.64545 R6 2.64556 0.00002 0.00010 -0.00019 -0.00011 2.64545 R7 2.62649 0.00000 -0.00029 0.00068 0.00039 2.62688 R8 2.05541 0.00009 0.00009 0.00002 0.00011 2.05553 R9 2.70116 0.00024 0.00105 -0.00186 -0.00081 2.70036 R10 2.05363 -0.00007 0.00006 -0.00034 -0.00028 2.05335 R11 2.70116 0.00024 0.00105 -0.00186 -0.00081 2.70036 R12 2.44493 0.00038 -0.00177 0.00462 0.00285 2.44778 R13 2.62649 0.00000 -0.00029 0.00068 0.00039 2.62688 R14 2.05363 -0.00007 0.00006 -0.00034 -0.00028 2.05335 R15 2.05541 0.00009 0.00009 0.00002 0.00011 2.05553 A1 1.94531 -0.00004 0.00014 -0.00061 -0.00047 1.94484 A2 1.95877 0.00016 0.00039 0.00021 0.00060 1.95937 A3 1.94531 -0.00004 0.00014 -0.00061 -0.00047 1.94484 A4 1.86565 -0.00004 -0.00022 0.00040 0.00018 1.86584 A5 1.87841 -0.00001 -0.00029 0.00029 0.00001 1.87842 A6 1.86565 -0.00004 -0.00022 0.00040 0.00018 1.86584 A7 2.12566 -0.00003 0.00008 -0.00035 -0.00027 2.12538 A8 2.12566 -0.00003 0.00008 -0.00035 -0.00027 2.12538 A9 2.03169 0.00006 -0.00017 0.00058 0.00038 2.03208 A10 2.13390 0.00002 0.00022 -0.00043 -0.00022 2.13369 A11 2.07696 -0.00004 -0.00025 0.00035 0.00011 2.07707 A12 2.07232 0.00002 0.00003 0.00008 0.00011 2.07243 A13 2.13542 -0.00004 0.00025 -0.00073 -0.00046 2.13496 A14 2.08920 0.00009 0.00040 -0.00043 -0.00004 2.08916 A15 2.05856 -0.00005 -0.00065 0.00116 0.00049 2.05905 A16 1.99596 -0.00002 -0.00076 0.00190 0.00104 1.99699 A17 2.14354 0.00001 0.00039 -0.00071 -0.00048 2.14306 A18 2.14354 0.00001 0.00039 -0.00071 -0.00048 2.14306 A19 2.13542 -0.00004 0.00025 -0.00073 -0.00046 2.13496 A20 2.05856 -0.00005 -0.00065 0.00116 0.00049 2.05905 A21 2.08920 0.00009 0.00040 -0.00043 -0.00004 2.08916 A22 2.13390 0.00002 0.00022 -0.00043 -0.00022 2.13369 A23 2.07696 -0.00004 -0.00025 0.00035 0.00011 2.07707 A24 2.07232 0.00002 0.00003 0.00008 0.00011 2.07243 D1 2.63094 0.00003 0.00036 0.00339 0.00375 2.63469 D2 -0.53184 -0.00010 -0.00053 -0.00385 -0.00438 -0.53622 D3 -1.56020 0.00006 0.00045 0.00362 0.00406 -1.55614 D4 1.56020 -0.00006 -0.00045 -0.00362 -0.00406 1.55614 D5 0.53184 0.00010 0.00053 0.00385 0.00438 0.53622 D6 -2.63094 -0.00003 -0.00036 -0.00339 -0.00375 -2.63469 D7 3.11330 -0.00003 -0.00052 -0.00181 -0.00233 3.11097 D8 -0.03016 -0.00004 -0.00061 -0.00159 -0.00220 -0.03236 D9 -0.00818 0.00009 0.00032 0.00508 0.00540 -0.00279 D10 3.13154 0.00008 0.00023 0.00530 0.00552 3.13707 D11 -3.11330 0.00003 0.00052 0.00181 0.00233 -3.11097 D12 0.03016 0.00004 0.00061 0.00159 0.00220 0.03236 D13 0.00818 -0.00009 -0.00032 -0.00508 -0.00540 0.00279 D14 -3.13154 -0.00008 -0.00023 -0.00530 -0.00552 -3.13707 D15 -0.00093 0.00009 0.00014 0.00441 0.00454 0.00361 D16 3.13642 0.00004 -0.00009 0.00210 0.00202 3.13844 D17 -3.14066 0.00010 0.00023 0.00419 0.00441 -3.13625 D18 -0.00331 0.00005 0.00001 0.00188 0.00189 -0.00142 D19 0.00967 -0.00026 -0.00056 -0.01306 -0.01362 -0.00395 D20 3.13329 0.00031 0.00096 0.01659 0.01755 -3.13235 D21 -3.12775 -0.00021 -0.00035 -0.01079 -0.01114 -3.13889 D22 -0.00413 0.00036 0.00118 0.01886 0.02003 0.01590 D23 -0.00967 0.00026 0.00056 0.01306 0.01362 0.00395 D24 3.12775 0.00021 0.00035 0.01079 0.01114 3.13889 D25 -3.13329 -0.00031 -0.00096 -0.01659 -0.01755 3.13235 D26 0.00413 -0.00036 -0.00118 -0.01886 -0.02003 -0.01590 D27 0.00093 -0.00009 -0.00014 -0.00441 -0.00454 -0.00361 D28 3.14066 -0.00010 -0.00023 -0.00419 -0.00441 3.13625 D29 -3.13642 -0.00004 0.00009 -0.00210 -0.00202 -3.13844 D30 0.00331 -0.00005 -0.00001 -0.00188 -0.00189 0.00142 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.020639 0.001800 NO RMS Displacement 0.003438 0.001200 NO Predicted change in Energy=-2.169842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000105 -0.004986 -0.001438 2 6 0 0.000122 0.005756 1.509600 3 6 0 1.190300 0.003290 2.246637 4 6 0 1.202579 0.049084 3.635914 5 6 0 0.002061 0.097514 4.409452 6 6 0 -1.199431 0.099858 3.635914 7 6 0 -1.189097 0.053587 2.246637 8 1 0 -2.138759 0.053021 1.716242 9 1 0 -2.147124 0.133109 4.166428 10 8 0 0.003180 0.150448 5.703678 11 1 0 2.150831 0.042257 4.166428 12 1 0 2.139089 -0.037406 1.716242 13 1 0 -0.892897 -0.496010 -0.397217 14 1 0 0.021281 1.006736 -0.424141 15 1 0 0.871139 -0.533299 -0.397217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511076 0.000000 3 C 2.543811 1.399912 0.000000 4 C 3.831411 2.443153 1.390086 0.000000 5 C 4.412082 2.901305 2.469526 1.428968 0.000000 6 C 3.831411 2.443153 2.765905 2.402546 1.428968 7 C 2.543811 1.399912 2.379928 2.765905 2.469526 8 H 2.743653 2.149359 3.371412 3.853530 3.440708 9 H 4.690402 3.418423 3.852382 3.392494 2.163174 10 O 5.707234 4.196574 3.658147 2.392588 1.295308 11 H 4.690402 3.418423 2.147030 1.086587 2.163174 12 H 2.743653 2.149359 1.087739 2.137679 3.440708 13 H 1.093079 2.164533 3.402789 4.577587 4.925169 14 H 1.096684 2.177559 3.083272 4.335506 4.918402 15 H 1.093079 2.164533 2.716571 4.088419 4.925169 6 7 8 9 10 6 C 0.000000 7 C 1.390086 0.000000 8 H 2.137679 1.087739 0.000000 9 H 1.086587 2.147030 2.451509 0.000000 10 O 2.392588 3.658147 4.527365 2.643339 0.000000 11 H 3.392494 3.852382 4.940051 4.298914 2.643339 12 H 3.853530 3.371412 4.278803 4.940051 4.527365 13 H 4.088419 2.716571 2.514024 4.774488 6.200144 14 H 4.335506 3.083272 3.186940 5.151556 6.187384 15 H 4.577587 3.402789 3.724240 5.511884 6.200144 11 12 13 14 15 11 H 0.000000 12 H 2.451509 0.000000 13 H 5.511884 3.724240 0.000000 14 H 5.151556 3.186940 1.759173 0.000000 15 H 4.774488 2.514024 1.764430 1.759173 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.033299 2.848784 0.000000 2 6 0 0.006013 1.338219 0.000000 3 6 0 0.007751 0.600835 1.189964 4 6 0 0.007751 -0.789205 1.201273 5 6 0 0.010338 -1.563082 -0.000000 6 6 0 0.007751 -0.789205 -1.201273 7 6 0 0.007751 0.600835 -1.189964 8 1 0 0.010807 1.131622 -2.139402 9 1 0 0.012116 -1.319865 -2.149457 10 8 0 0.000290 -2.858351 -0.000000 11 1 0 0.012116 -1.319865 2.149457 12 1 0 0.010807 1.131622 2.139402 13 1 0 0.463094 3.261232 -0.882215 14 1 0 -1.058693 3.237736 0.000000 15 1 0 0.463094 3.261232 0.882215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5968769 1.4804987 1.1793857 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8632689566 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.033299 2.848784 0.000000 2 C 2 1.9255 1.100 0.006013 1.338219 0.000000 3 C 3 1.9255 1.100 0.007751 0.600835 1.189964 4 C 4 1.9255 1.100 0.007751 -0.789205 1.201273 5 C 5 1.9255 1.100 0.010338 -1.563082 -0.000000 6 C 6 1.9255 1.100 0.007751 -0.789205 -1.201273 7 C 7 1.9255 1.100 0.007751 0.600835 -1.189964 8 H 8 1.4430 1.100 0.010807 1.131622 -2.139402 9 H 9 1.4430 1.100 0.012116 -1.319865 -2.149457 10 O 10 1.7500 1.100 0.000290 -2.858351 -0.000000 11 H 11 1.4430 1.100 0.012116 -1.319865 2.149457 12 H 12 1.4430 1.100 0.010807 1.131622 2.139402 13 H 13 1.4430 1.100 0.463094 3.261232 -0.882215 14 H 14 1.4430 1.100 -1.058693 3.237736 0.000000 15 H 15 1.4430 1.100 0.463094 3.261232 0.882215 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.86D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385130/Gau-107567.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000478 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') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') 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= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1207 751. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1269 245. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -346.418567126 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0044 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 0.000001767 0.000083578 0.000221518 2 6 0.000001092 0.000051644 -0.000140990 3 6 -0.000054796 -0.000119567 0.000216729 4 6 0.000307056 -0.000724346 -0.000460683 5 6 0.000052379 0.002477899 0.001291175 6 6 -0.000337391 -0.000710724 -0.000460683 7 6 0.000049694 -0.000121776 0.000216729 8 1 -0.000018697 0.000036394 -0.000043043 9 1 0.000045159 0.000001122 0.000081185 10 8 -0.000020228 -0.000956930 -0.000790899 11 1 -0.000045072 0.000003029 0.000081185 12 1 0.000020219 0.000035571 -0.000043043 13 1 -0.000024447 -0.000037899 -0.000060279 14 1 0.000000442 0.000020905 -0.000048622 15 1 0.000022823 -0.000038898 -0.000060279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477899 RMS 0.000500211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829346 RMS 0.000193186 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 9.23D-06 DEPred=-2.17D-05 R=-4.25D-01 Trust test=-4.25D-01 RLast= 4.89D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00643 0.01447 0.01658 0.01865 0.01934 Eigenvalues --- 0.02081 0.02108 0.02176 0.02178 0.04392 Eigenvalues --- 0.06993 0.07082 0.14748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16098 0.20925 Eigenvalues --- 0.22000 0.23062 0.24989 0.24997 0.29998 Eigenvalues --- 0.32021 0.33800 0.34144 0.34311 0.34759 Eigenvalues --- 0.35094 0.35206 0.35410 0.38236 0.43194 Eigenvalues --- 0.43576 0.46345 0.46953 0.53980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.82007075D-05. DidBck=T Rises=T En-DIIS coefs: 0.45621 0.54379 Iteration 1 RMS(Cart)= 0.00199062 RMS(Int)= 0.00001273 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 ClnCor: largest displacement from symmetrization is 8.53D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85552 -0.00005 -0.00029 -0.00007 -0.00035 2.85517 R2 2.06562 0.00006 -0.00009 0.00029 0.00020 2.06582 R3 2.07243 0.00004 -0.00015 0.00031 0.00016 2.07260 R4 2.06562 0.00006 -0.00009 0.00029 0.00020 2.06582 R5 2.64545 0.00004 0.00006 0.00008 0.00014 2.64559 R6 2.64545 0.00004 0.00006 0.00008 0.00014 2.64559 R7 2.62688 -0.00013 -0.00021 -0.00022 -0.00043 2.62645 R8 2.05553 0.00004 -0.00006 0.00021 0.00015 2.05567 R9 2.70036 0.00034 0.00044 0.00105 0.00148 2.70184 R10 2.05335 0.00000 0.00015 -0.00008 0.00007 2.05343 R11 2.70036 0.00034 0.00044 0.00105 0.00148 2.70184 R12 2.44778 -0.00083 -0.00155 -0.00089 -0.00244 2.44534 R13 2.62688 -0.00013 -0.00021 -0.00022 -0.00043 2.62645 R14 2.05335 0.00000 0.00015 -0.00008 0.00007 2.05343 R15 2.05553 0.00004 -0.00006 0.00021 0.00015 2.05567 A1 1.94484 0.00004 0.00026 -0.00002 0.00024 1.94508 A2 1.95937 0.00004 -0.00033 0.00085 0.00053 1.95990 A3 1.94484 0.00004 0.00026 -0.00002 0.00024 1.94508 A4 1.86584 -0.00003 -0.00010 -0.00020 -0.00030 1.86554 A5 1.87842 -0.00006 -0.00000 -0.00048 -0.00048 1.87794 A6 1.86584 -0.00003 -0.00010 -0.00020 -0.00030 1.86554 A7 2.12538 -0.00001 0.00015 -0.00003 0.00012 2.12550 A8 2.12538 -0.00001 0.00015 -0.00003 0.00012 2.12550 A9 2.03208 0.00002 -0.00021 0.00000 -0.00020 2.03188 A10 2.13369 0.00005 0.00012 0.00018 0.00030 2.13398 A11 2.07707 -0.00005 -0.00006 -0.00030 -0.00036 2.07671 A12 2.07243 0.00000 -0.00006 0.00012 0.00006 2.07249 A13 2.13496 0.00001 0.00025 0.00005 0.00030 2.13526 A14 2.08916 0.00009 0.00002 0.00062 0.00065 2.08980 A15 2.05905 -0.00010 -0.00027 -0.00068 -0.00094 2.05811 A16 1.99699 -0.00012 -0.00056 -0.00047 -0.00101 1.99599 A17 2.14306 0.00007 0.00026 0.00024 0.00054 2.14359 A18 2.14306 0.00007 0.00026 0.00024 0.00054 2.14359 A19 2.13496 0.00001 0.00025 0.00005 0.00030 2.13526 A20 2.05905 -0.00010 -0.00027 -0.00068 -0.00094 2.05811 A21 2.08916 0.00009 0.00002 0.00062 0.00065 2.08980 A22 2.13369 0.00005 0.00012 0.00018 0.00030 2.13398 A23 2.07707 -0.00005 -0.00006 -0.00030 -0.00036 2.07671 A24 2.07243 0.00000 -0.00006 0.00012 0.00006 2.07249 D1 2.63469 -0.00005 -0.00204 0.00107 -0.00097 2.63372 D2 -0.53622 0.00002 0.00238 -0.00171 0.00068 -0.53554 D3 -1.55614 -0.00003 -0.00221 0.00139 -0.00082 -1.55696 D4 1.55614 0.00003 0.00221 -0.00139 0.00082 1.55696 D5 0.53622 -0.00002 -0.00238 0.00171 -0.00068 0.53554 D6 -2.63469 0.00005 0.00204 -0.00107 0.00097 -2.63372 D7 3.11097 -0.00003 0.00127 -0.00186 -0.00059 3.11038 D8 -0.03236 -0.00004 0.00120 -0.00234 -0.00114 -0.03350 D9 -0.00279 -0.00009 -0.00293 0.00077 -0.00216 -0.00495 D10 3.13707 -0.00011 -0.00300 0.00030 -0.00270 3.13436 D11 -3.11097 0.00003 -0.00127 0.00186 0.00059 -3.11038 D12 0.03236 0.00004 -0.00120 0.00234 0.00114 0.03350 D13 0.00279 0.00009 0.00293 -0.00077 0.00216 0.00495 D14 -3.13707 0.00011 0.00300 -0.00030 0.00270 -3.13436 D15 0.00361 -0.00015 -0.00247 -0.00066 -0.00313 0.00048 D16 3.13844 -0.00010 -0.00110 -0.00097 -0.00207 3.13637 D17 -3.13625 -0.00013 -0.00240 -0.00019 -0.00259 -3.13884 D18 -0.00142 -0.00008 -0.00103 -0.00050 -0.00152 -0.00294 D19 -0.00395 0.00036 0.00741 0.00048 0.00789 0.00393 D20 -3.13235 -0.00045 -0.00954 -0.00087 -0.01041 3.14043 D21 -3.13889 0.00031 0.00606 0.00077 0.00683 -3.13206 D22 0.01590 -0.00050 -0.01089 -0.00058 -0.01147 0.00443 D23 0.00395 -0.00036 -0.00741 -0.00048 -0.00789 -0.00393 D24 3.13889 -0.00031 -0.00606 -0.00077 -0.00683 3.13206 D25 3.13235 0.00045 0.00954 0.00087 0.01041 -3.14043 D26 -0.01590 0.00050 0.01089 0.00058 0.01147 -0.00443 D27 -0.00361 0.00015 0.00247 0.00066 0.00313 -0.00048 D28 3.13625 0.00013 0.00240 0.00019 0.00259 3.13884 D29 -3.13844 0.00010 0.00110 0.00097 0.00207 -3.13637 D30 0.00142 0.00008 0.00103 0.00050 0.00152 0.00294 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.012933 0.001800 NO RMS Displacement 0.001990 0.001200 NO Predicted change in Energy=-1.911691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000097 -0.004604 -0.001333 2 6 0 0.000138 0.006545 1.509516 3 6 0 1.190291 0.003300 2.246734 4 6 0 1.202871 0.050141 3.635747 5 6 0 0.002206 0.104358 4.410121 6 6 0 -1.199678 0.100927 3.635747 7 6 0 -1.189088 0.053597 2.246734 8 1 0 -2.138714 0.051014 1.716123 9 1 0 -2.147204 0.131574 4.166795 10 8 0 0.003106 0.146954 5.703436 11 1 0 2.150846 0.040720 4.166795 12 1 0 2.138959 -0.039410 1.716123 13 1 0 -0.892824 -0.495866 -0.397253 14 1 0 0.021283 1.006861 -0.424876 15 1 0 0.871072 -0.533152 -0.397253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510890 0.000000 3 C 2.543795 1.399988 0.000000 4 C 3.831250 2.443220 1.389859 0.000000 5 C 4.412800 2.902255 2.470223 1.429752 0.000000 6 C 3.831250 2.443220 2.766015 2.403086 1.429752 7 C 2.543795 1.399988 2.379911 2.766015 2.470223 8 H 2.743434 2.149268 3.371364 3.853718 3.441513 9 H 4.690619 3.418749 3.852527 3.392882 2.163310 10 O 5.706783 4.196271 3.657709 2.392519 1.294017 11 H 4.690619 3.418749 2.147254 1.086627 2.163310 12 H 2.743434 2.149268 1.087816 2.137577 3.441513 13 H 1.093184 2.164616 3.402823 4.577679 4.926681 14 H 1.096771 2.177832 3.084026 4.335911 4.918544 15 H 1.093184 2.164616 2.716680 4.088448 4.926681 6 7 8 9 10 6 C 0.000000 7 C 1.389859 0.000000 8 H 2.137577 1.087816 0.000000 9 H 1.086627 2.147254 2.452011 0.000000 10 O 2.392519 3.657709 4.527170 2.642979 0.000000 11 H 3.392882 3.852527 4.940266 4.299010 2.642979 12 H 3.853718 3.371364 4.278628 4.940266 4.527170 13 H 4.088448 2.716680 2.513499 4.774692 6.199541 14 H 4.335911 3.084026 3.187963 5.152855 6.188375 15 H 4.577679 3.402823 3.723764 5.512022 6.199541 11 12 13 14 15 11 H 0.000000 12 H 2.452011 0.000000 13 H 5.512022 3.723764 0.000000 14 H 5.152855 3.187963 1.759132 0.000000 15 H 4.774692 2.513499 1.764290 1.759132 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.035392 2.848674 0.000000 2 6 0 0.004662 1.338315 0.000000 3 6 0 0.007747 0.600778 1.189956 4 6 0 0.007747 -0.789033 1.201543 5 6 0 0.005174 -1.563940 -0.000000 6 6 0 0.007747 -0.789033 -1.201543 7 6 0 0.007747 0.600778 -1.189956 8 1 0 0.012405 1.131852 -2.139314 9 1 0 0.015133 -1.320137 -2.149505 10 8 0 0.006419 -2.857956 -0.000000 11 1 0 0.015133 -1.320137 2.149505 12 1 0 0.012405 1.131852 2.139314 13 1 0 0.460919 3.261649 -0.882145 14 1 0 -1.060853 3.237691 0.000000 15 1 0 0.460919 3.261649 0.882145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5960573 1.4805289 1.1793615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8629132219 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.035392 2.848674 0.000000 2 C 2 1.9255 1.100 0.004662 1.338315 0.000000 3 C 3 1.9255 1.100 0.007747 0.600778 1.189956 4 C 4 1.9255 1.100 0.007747 -0.789033 1.201543 5 C 5 1.9255 1.100 0.005174 -1.563940 -0.000000 6 C 6 1.9255 1.100 0.007747 -0.789033 -1.201543 7 C 7 1.9255 1.100 0.007747 0.600778 -1.189956 8 H 8 1.4430 1.100 0.012405 1.131852 -2.139314 9 H 9 1.4430 1.100 0.015133 -1.320137 -2.149505 10 O 10 1.7500 1.100 0.006419 -2.857956 -0.000000 11 H 11 1.4430 1.100 0.015133 -1.320137 2.149505 12 H 12 1.4430 1.100 0.012405 1.131852 2.139314 13 H 13 1.4430 1.100 0.460919 3.261649 -0.882145 14 H 14 1.4430 1.100 -1.060853 3.237691 0.000000 15 H 15 1.4430 1.100 0.460919 3.261649 0.882145 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.86D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385130/Gau-107567.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000431 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') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') 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= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1102 407. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 922 367. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -346.418586292 A.U. after 10 cycles NFock= 10 Conv=0.92D-09 -V/T= 2.0044 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 0.000000727 0.000034405 0.000033679 2 6 -0.000000173 -0.000008189 0.000005689 3 6 -0.000013065 0.000000381 0.000017137 4 6 0.000025565 0.000001837 -0.000007605 5 6 0.000000178 0.000008407 -0.000128232 6 6 -0.000025465 0.000002916 -0.000007605 7 6 0.000013070 -0.000000171 0.000017137 8 1 0.000001893 -0.000005809 -0.000007472 9 1 0.000016591 -0.000002243 0.000012617 10 8 -0.000000024 -0.000001121 0.000078416 11 1 -0.000016671 -0.000001540 0.000012617 12 1 -0.000002136 -0.000005724 -0.000007472 13 1 -0.000006067 -0.000009212 -0.000011954 14 1 -0.000000095 -0.000004476 0.000005001 15 1 0.000005672 -0.000009460 -0.000011954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128232 RMS 0.000025421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078338 RMS 0.000013965 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.92D-05 DEPred=-1.91D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.5227D-01 8.4427D-02 Trust test= 1.00D+00 RLast= 2.81D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00643 0.01431 0.01649 0.01865 0.01928 Eigenvalues --- 0.02081 0.02105 0.02176 0.02178 0.04432 Eigenvalues --- 0.06988 0.07066 0.14989 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16104 0.21975 Eigenvalues --- 0.22000 0.23104 0.24990 0.25000 0.30829 Eigenvalues --- 0.32687 0.33800 0.34144 0.34271 0.34759 Eigenvalues --- 0.35087 0.35206 0.35279 0.38235 0.43491 Eigenvalues --- 0.43577 0.46346 0.47349 0.57007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.33441334D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08973 -0.04046 -0.04928 Iteration 1 RMS(Cart)= 0.00022548 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000072 ClnCor: largest displacement from symmetrization is 2.27D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85517 -0.00001 -0.00001 -0.00004 -0.00004 2.85513 R2 2.06582 0.00001 0.00003 0.00002 0.00004 2.06586 R3 2.07260 -0.00001 0.00003 -0.00005 -0.00002 2.07257 R4 2.06582 0.00001 0.00003 0.00002 0.00004 2.06586 R5 2.64559 -0.00001 0.00001 -0.00003 -0.00002 2.64557 R6 2.64559 -0.00001 0.00001 -0.00003 -0.00002 2.64557 R7 2.62645 -0.00002 -0.00002 -0.00002 -0.00004 2.62642 R8 2.05567 0.00000 0.00002 -0.00001 0.00000 2.05568 R9 2.70184 -0.00002 0.00009 -0.00016 -0.00007 2.70177 R10 2.05343 -0.00001 -0.00001 -0.00002 -0.00003 2.05340 R11 2.70184 -0.00002 0.00009 -0.00016 -0.00007 2.70177 R12 2.44534 0.00008 -0.00008 0.00025 0.00017 2.44551 R13 2.62645 -0.00002 -0.00002 -0.00002 -0.00004 2.62642 R14 2.05343 -0.00001 -0.00001 -0.00002 -0.00003 2.05340 R15 2.05567 0.00000 0.00002 -0.00001 0.00000 2.05568 A1 1.94508 0.00001 -0.00000 0.00005 0.00005 1.94513 A2 1.95990 -0.00001 0.00008 -0.00012 -0.00004 1.95985 A3 1.94508 0.00001 -0.00000 0.00005 0.00005 1.94513 A4 1.86554 -0.00000 -0.00002 0.00002 0.00001 1.86554 A5 1.87794 -0.00001 -0.00004 -0.00004 -0.00008 1.87786 A6 1.86554 -0.00000 -0.00002 0.00002 0.00001 1.86554 A7 2.12550 -0.00001 -0.00000 -0.00003 -0.00004 2.12546 A8 2.12550 -0.00001 -0.00000 -0.00003 -0.00004 2.12546 A9 2.03188 0.00001 0.00000 0.00007 0.00007 2.03195 A10 2.13398 -0.00000 0.00002 -0.00004 -0.00002 2.13396 A11 2.07671 -0.00001 -0.00003 -0.00001 -0.00004 2.07667 A12 2.07249 0.00001 0.00001 0.00005 0.00006 2.07255 A13 2.13526 -0.00002 0.00000 -0.00009 -0.00009 2.13517 A14 2.08980 0.00003 0.00006 0.00011 0.00016 2.08997 A15 2.05811 -0.00001 -0.00006 -0.00001 -0.00007 2.05803 A16 1.99599 0.00003 -0.00004 0.00020 0.00016 1.99614 A17 2.14359 -0.00002 0.00002 -0.00010 -0.00008 2.14351 A18 2.14359 -0.00002 0.00002 -0.00010 -0.00008 2.14351 A19 2.13526 -0.00002 0.00000 -0.00009 -0.00009 2.13517 A20 2.05811 -0.00001 -0.00006 -0.00001 -0.00007 2.05803 A21 2.08980 0.00003 0.00006 0.00011 0.00016 2.08997 A22 2.13398 -0.00000 0.00002 -0.00004 -0.00002 2.13396 A23 2.07671 -0.00001 -0.00003 -0.00001 -0.00004 2.07667 A24 2.07249 0.00001 0.00001 0.00005 0.00006 2.07255 D1 2.63372 0.00000 0.00010 0.00002 0.00011 2.63384 D2 -0.53554 -0.00000 -0.00016 0.00001 -0.00014 -0.53569 D3 -1.55696 0.00000 0.00013 0.00000 0.00013 -1.55683 D4 1.55696 -0.00000 -0.00013 -0.00000 -0.00013 1.55683 D5 0.53554 0.00000 0.00016 -0.00001 0.00014 0.53569 D6 -2.63372 -0.00000 -0.00010 -0.00002 -0.00011 -2.63384 D7 3.11038 -0.00001 -0.00017 -0.00028 -0.00045 3.10993 D8 -0.03350 -0.00001 -0.00021 -0.00020 -0.00041 -0.03391 D9 -0.00495 -0.00000 0.00007 -0.00027 -0.00020 -0.00515 D10 3.13436 -0.00000 0.00003 -0.00019 -0.00016 3.13420 D11 -3.11038 0.00001 0.00017 0.00028 0.00045 -3.10993 D12 0.03350 0.00001 0.00021 0.00020 0.00041 0.03391 D13 0.00495 0.00000 -0.00007 0.00027 0.00020 0.00515 D14 -3.13436 0.00000 -0.00003 0.00019 0.00016 -3.13420 D15 0.00048 0.00000 -0.00006 0.00009 0.00004 0.00051 D16 3.13637 -0.00000 -0.00009 0.00008 -0.00001 3.13637 D17 -3.13884 -0.00000 -0.00002 0.00002 0.00000 -3.13884 D18 -0.00294 -0.00000 -0.00004 0.00001 -0.00004 -0.00298 D19 0.00393 0.00000 0.00004 0.00009 0.00013 0.00406 D20 3.14043 -0.00000 -0.00007 0.00007 0.00000 3.14043 D21 -3.13206 0.00000 0.00006 0.00010 0.00017 -3.13190 D22 0.00443 -0.00000 -0.00004 0.00008 0.00004 0.00447 D23 -0.00393 -0.00000 -0.00004 -0.00009 -0.00013 -0.00406 D24 3.13206 -0.00000 -0.00006 -0.00010 -0.00017 3.13190 D25 -3.14043 0.00000 0.00007 -0.00007 -0.00000 -3.14043 D26 -0.00443 0.00000 0.00004 -0.00008 -0.00004 -0.00447 D27 -0.00048 -0.00000 0.00006 -0.00009 -0.00004 -0.00051 D28 3.13884 0.00000 0.00002 -0.00002 -0.00000 3.13884 D29 -3.13637 0.00000 0.00009 -0.00008 0.00001 -3.13637 D30 0.00294 0.00000 0.00004 -0.00001 0.00004 0.00298 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.158336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3899 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4298 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4298 -DE/DX = 0.0 ! ! R12 R(5,10) 1.294 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.4448 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.2937 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.4448 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.8875 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.598 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.8875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7821 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7821 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.4181 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2683 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.9867 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7448 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.3413 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.737 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.9209 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.3616 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.8188 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.8188 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.3413 -DE/DX = 0.0 ! ! A20 A(5,6,9) 117.9209 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.737 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.2683 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9867 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.7448 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 150.9012 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -30.6845 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -89.2071 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 89.2071 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 30.6845 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -150.9012 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.2114 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -1.9194 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2835 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5857 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.2114 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.9194 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2835 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5857 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0273 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7008 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.8422 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.1687 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.2252 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9332 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.454 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.254 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.2252 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.454 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9332 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.254 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0273 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.8422 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7008 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.1687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000097 -0.004604 -0.001333 2 6 0 0.000138 0.006545 1.509516 3 6 0 1.190291 0.003300 2.246734 4 6 0 1.202871 0.050141 3.635747 5 6 0 0.002206 0.104358 4.410121 6 6 0 -1.199678 0.100927 3.635747 7 6 0 -1.189088 0.053597 2.246734 8 1 0 -2.138714 0.051014 1.716123 9 1 0 -2.147204 0.131574 4.166795 10 8 0 0.003106 0.146954 5.703436 11 1 0 2.150846 0.040720 4.166795 12 1 0 2.138959 -0.039410 1.716123 13 1 0 -0.892824 -0.495866 -0.397253 14 1 0 0.021283 1.006861 -0.424876 15 1 0 0.871072 -0.533152 -0.397253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510890 0.000000 3 C 2.543795 1.399988 0.000000 4 C 3.831250 2.443220 1.389859 0.000000 5 C 4.412800 2.902255 2.470223 1.429752 0.000000 6 C 3.831250 2.443220 2.766015 2.403086 1.429752 7 C 2.543795 1.399988 2.379911 2.766015 2.470223 8 H 2.743434 2.149268 3.371364 3.853718 3.441513 9 H 4.690619 3.418749 3.852527 3.392882 2.163310 10 O 5.706783 4.196271 3.657709 2.392519 1.294017 11 H 4.690619 3.418749 2.147254 1.086627 2.163310 12 H 2.743434 2.149268 1.087816 2.137577 3.441513 13 H 1.093184 2.164616 3.402823 4.577679 4.926681 14 H 1.096771 2.177832 3.084026 4.335911 4.918544 15 H 1.093184 2.164616 2.716680 4.088448 4.926681 6 7 8 9 10 6 C 0.000000 7 C 1.389859 0.000000 8 H 2.137577 1.087816 0.000000 9 H 1.086627 2.147254 2.452011 0.000000 10 O 2.392519 3.657709 4.527170 2.642979 0.000000 11 H 3.392882 3.852527 4.940266 4.299010 2.642979 12 H 3.853718 3.371364 4.278628 4.940266 4.527170 13 H 4.088448 2.716680 2.513499 4.774692 6.199541 14 H 4.335911 3.084026 3.187963 5.152855 6.188375 15 H 4.577679 3.402823 3.723764 5.512022 6.199541 11 12 13 14 15 11 H 0.000000 12 H 2.452011 0.000000 13 H 5.512022 3.723764 0.000000 14 H 5.152855 3.187963 1.759132 0.000000 15 H 4.774692 2.513499 1.764290 1.759132 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.035392 2.848674 0.000000 2 6 0 0.004662 1.338315 0.000000 3 6 0 0.007747 0.600778 1.189956 4 6 0 0.007747 -0.789033 1.201543 5 6 0 0.005174 -1.563940 -0.000000 6 6 0 0.007747 -0.789033 -1.201543 7 6 0 0.007747 0.600778 -1.189956 8 1 0 0.012405 1.131852 -2.139314 9 1 0 0.015133 -1.320137 -2.149505 10 8 0 0.006419 -2.857956 -0.000000 11 1 0 0.015133 -1.320137 2.149505 12 1 0 0.012405 1.131852 2.139314 13 1 0 0.460919 3.261649 -0.882145 14 1 0 -1.060853 3.237691 0.000000 15 1 0 0.460919 3.261649 0.882145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5960573 1.4805289 1.1793615 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.03215 -10.19090 -10.15392 -10.15085 -10.15082 Alpha occ. eigenvalues -- -10.14768 -10.13564 -10.13563 -0.94394 -0.82272 Alpha occ. eigenvalues -- -0.73238 -0.72068 -0.64793 -0.58295 -0.55076 Alpha occ. eigenvalues -- -0.46303 -0.44718 -0.42846 -0.40676 -0.39372 Alpha occ. eigenvalues -- -0.37546 -0.37454 -0.35809 -0.33334 -0.32083 Alpha occ. eigenvalues -- -0.28641 -0.23631 -0.20861 -0.16677 Alpha virt. eigenvalues -- 0.00347 0.01024 0.02358 0.02498 0.02826 Alpha virt. eigenvalues -- 0.04155 0.05524 0.05820 0.06264 0.07289 Alpha virt. eigenvalues -- 0.07595 0.08422 0.08508 0.09989 0.11687 Alpha virt. eigenvalues -- 0.12642 0.13142 0.13275 0.14313 0.14406 Alpha virt. eigenvalues -- 0.16542 0.16770 0.17444 0.17785 0.17922 Alpha virt. eigenvalues -- 0.19070 0.19822 0.20837 0.21814 0.21853 Alpha virt. eigenvalues -- 0.22026 0.23510 0.23548 0.25213 0.25368 Alpha virt. eigenvalues -- 0.25380 0.26275 0.26927 0.27672 0.28202 Alpha virt. eigenvalues -- 0.30500 0.32095 0.33180 0.33834 0.35844 Alpha virt. eigenvalues -- 0.37953 0.38620 0.41159 0.43821 0.47092 Alpha virt. eigenvalues -- 0.48136 0.51513 0.52182 0.52982 0.53980 Alpha virt. eigenvalues -- 0.54740 0.54750 0.55508 0.56230 0.58951 Alpha virt. eigenvalues -- 0.59470 0.60648 0.61469 0.62017 0.64158 Alpha virt. eigenvalues -- 0.64179 0.64931 0.66254 0.66869 0.69278 Alpha virt. eigenvalues -- 0.69383 0.71684 0.72283 0.73358 0.75548 Alpha virt. eigenvalues -- 0.76069 0.78736 0.79101 0.79526 0.81710 Alpha virt. eigenvalues -- 0.83008 0.84136 0.84590 0.87620 0.87761 Alpha virt. eigenvalues -- 0.88474 0.89138 0.89965 0.94371 0.99070 Alpha virt. eigenvalues -- 1.02090 1.04583 1.05502 1.10674 1.12189 Alpha virt. eigenvalues -- 1.13465 1.14380 1.16179 1.20007 1.21838 Alpha virt. eigenvalues -- 1.23706 1.24982 1.25268 1.27747 1.28590 Alpha virt. eigenvalues -- 1.29577 1.33091 1.35969 1.36667 1.37205 Alpha virt. eigenvalues -- 1.40108 1.40453 1.40740 1.49666 1.50198 Alpha virt. eigenvalues -- 1.54533 1.55102 1.58857 1.64386 1.67026 Alpha virt. eigenvalues -- 1.67876 1.71499 1.73169 1.79300 1.81167 Alpha virt. eigenvalues -- 1.82139 1.82500 1.82926 1.86596 1.92848 Alpha virt. eigenvalues -- 1.96776 1.99400 2.02253 2.07068 2.16388 Alpha virt. eigenvalues -- 2.22955 2.23879 2.25116 2.30564 2.36666 Alpha virt. eigenvalues -- 2.36738 2.39258 2.41605 2.51122 2.51383 Alpha virt. eigenvalues -- 2.61144 2.66679 2.67393 2.69128 2.69600 Alpha virt. eigenvalues -- 2.72404 2.76905 2.77436 2.78324 2.78747 Alpha virt. eigenvalues -- 2.82953 2.88415 2.90017 2.90914 2.91927 Alpha virt. eigenvalues -- 2.98758 3.06329 3.08739 3.11805 3.12765 Alpha virt. eigenvalues -- 3.15013 3.17690 3.17732 3.24209 3.26549 Alpha virt. eigenvalues -- 3.29182 3.34636 3.34893 3.36841 3.38396 Alpha virt. eigenvalues -- 3.38558 3.39121 3.45747 3.45848 3.47423 Alpha virt. eigenvalues -- 3.49379 3.53998 3.54897 3.58491 3.58831 Alpha virt. eigenvalues -- 3.59498 3.61279 3.65583 3.66070 3.67777 Alpha virt. eigenvalues -- 3.68915 3.71633 3.75373 3.78227 3.79239 Alpha virt. eigenvalues -- 3.80805 3.85137 3.87031 3.94285 3.96044 Alpha virt. eigenvalues -- 3.98370 4.08863 4.10636 4.11208 4.19096 Alpha virt. eigenvalues -- 4.26950 4.31274 4.46135 4.55323 4.69256 Alpha virt. eigenvalues -- 4.79196 4.86270 5.13007 5.19822 5.45224 Alpha virt. eigenvalues -- 5.99505 6.87998 6.93953 7.09454 7.32526 Alpha virt. eigenvalues -- 7.33093 23.69275 23.94980 24.03780 24.07454 Alpha virt. eigenvalues -- 24.12584 24.15308 24.23635 50.11186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326038 0.046291 -0.026729 -0.009800 -0.028987 -0.009800 2 C 0.046291 5.293110 0.053067 0.311706 -0.548198 0.311706 3 C -0.026729 0.053067 6.052521 -0.328973 0.432336 -0.187421 4 C -0.009800 0.311706 -0.328973 6.989079 -0.174838 -0.822106 5 C -0.028987 -0.548198 0.432336 -0.174838 5.669114 -0.174838 6 C -0.009800 0.311706 -0.187421 -0.822106 -0.174838 6.989079 7 C -0.026729 0.053067 0.220196 -0.187421 0.432336 -0.328973 8 H -0.001865 -0.082731 0.051871 -0.028983 0.009811 -0.022179 9 H 0.000854 0.028452 -0.023428 0.057820 -0.102536 0.442974 10 O 0.001247 0.004571 -0.041451 -0.213313 0.510721 -0.213313 11 H 0.000854 0.028452 -0.075696 0.442974 -0.102536 0.057820 12 H -0.001865 -0.082731 0.397453 -0.022179 0.009811 -0.028983 13 H 0.447419 -0.086009 -0.006201 -0.001172 -0.000352 0.006929 14 H 0.367219 0.002747 -0.012596 0.001654 0.000087 0.001654 15 H 0.447419 -0.086009 0.004921 0.006929 -0.000352 -0.001172 7 8 9 10 11 12 1 C -0.026729 -0.001865 0.000854 0.001247 0.000854 -0.001865 2 C 0.053067 -0.082731 0.028452 0.004571 0.028452 -0.082731 3 C 0.220196 0.051871 -0.023428 -0.041451 -0.075696 0.397453 4 C -0.187421 -0.028983 0.057820 -0.213313 0.442974 -0.022179 5 C 0.432336 0.009811 -0.102536 0.510721 -0.102536 0.009811 6 C -0.328973 -0.022179 0.442974 -0.213313 0.057820 -0.028983 7 C 6.052521 0.397453 -0.075696 -0.041451 -0.023428 0.051871 8 H 0.397453 0.605001 -0.008519 -0.001022 0.000138 -0.000631 9 H -0.075696 -0.008519 0.603099 0.008986 -0.000595 0.000138 10 O -0.041451 -0.001022 0.008986 8.851226 0.008986 -0.001022 11 H -0.023428 0.000138 -0.000595 0.008986 0.603099 -0.008519 12 H 0.051871 -0.000631 0.000138 -0.001022 -0.008519 0.605001 13 H 0.004921 0.003450 -0.000044 -0.000006 0.000022 -0.000078 14 H -0.012596 0.000738 0.000005 -0.000023 0.000005 0.000738 15 H -0.006201 -0.000078 0.000022 -0.000006 -0.000044 0.003450 13 14 15 1 C 0.447419 0.367219 0.447419 2 C -0.086009 0.002747 -0.086009 3 C -0.006201 -0.012596 0.004921 4 C -0.001172 0.001654 0.006929 5 C -0.000352 0.000087 -0.000352 6 C 0.006929 0.001654 -0.001172 7 C 0.004921 -0.012596 -0.006201 8 H 0.003450 0.000738 -0.000078 9 H -0.000044 0.000005 0.000022 10 O -0.000006 -0.000023 -0.000006 11 H 0.000022 0.000005 -0.000044 12 H -0.000078 0.000738 0.003450 13 H 0.579525 -0.038747 -0.025855 14 H -0.038747 0.605033 -0.038747 15 H -0.025855 -0.038747 0.579525 Mulliken charges: 1 1 C -0.531568 2 C 0.752509 3 C -0.509871 4 C -0.021376 5 C 0.068423 6 C -0.021376 7 C -0.509871 8 H 0.077548 9 H 0.068468 10 O -0.874129 11 H 0.068468 12 H 0.077548 13 H 0.116200 14 H 0.122827 15 H 0.116200 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.176342 2 C 0.752509 3 C -0.432323 4 C 0.047092 5 C 0.068423 6 C 0.047092 7 C -0.432323 10 O -0.874129 Electronic spatial extent (au): = 1013.6191 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0527 Y= 10.1363 Z= -0.0000 Tot= 10.1364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5576 YY= -82.2122 ZZ= -50.3186 XY= 0.0473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8052 YY= -19.8495 ZZ= 12.0442 XY= 0.0473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7576 YYY= 98.4309 ZZZ= -0.0000 XYY= 0.0307 XXY= 1.7664 XXZ= 0.0000 XZZ= 0.6061 YZZ= 3.9150 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.6255 YYYY= -1352.4143 ZZZZ= -327.7558 XXXY= 1.2566 XXXZ= 0.0000 YYYX= 5.0983 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -189.7703 XXZZ= -78.0358 YYZZ= -228.6348 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.8200 N-N= 3.298629132219D+02 E-N=-1.477691787818D+03 KE= 3.448978748361D+02 Symmetry A' KE= 2.580317029883D+02 Symmetry A" KE= 8.686617184776D+01 B after Tr= -0.000081 -0.003828 0.000923 Rot= 1.000000 0.000440 -0.000009 0.000000 Ang= 0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51089011 B2=1.39998753 B3=1.38985892 B4=1.42975246 B5=1.42975246 B6=1.38985892 B7=1.08781584 B8=1.08662675 B9=1.29401667 B10=1.08662675 B11=1.08781584 B12=1.09318432 B13=1.09677081 B14=1.09318432 A1=121.78210957 A2=122.26833151 A3=122.34129652 A4=114.36163792 A5=122.34129652 A6=118.74480727 A7=117.92092638 A8=122.81884211 A9=119.73700498 A10=118.98673528 A11=111.4447743 A12=112.2937186 A13=111.4447743 D1=178.21144012 D2=0.02728435 D3=0.22519085 D4=-0.22519085 D5=179.84222399 D6=179.45400854 D7=179.93318175 D8=179.7008372 D9=179.58574079 D10=150.90124242 D11=-89.2071484 D12=30.68446079 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H7O1(1-)\ESSELMAN\16- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) t emperature=373\\C7H7O(-1) para-cresolate Cs (water, 100)\\-1,1\C,-0.00 00973113,-0.0046035373,-0.0013329449\C,0.000138343,0.0065446261,1.5095 160181\C,1.1902911194,0.0033004707,2.2467343857\C,1.2028711296,0.05014 09377,3.6357468147\C,0.0022059686,0.1043582574,4.4101212339\C,-1.19967 77914,0.1009270455,3.635746814\C,-1.1890884009,0.0535968138,2.24673438 5\H,-2.1387137972,0.0510136134,1.7161231865\H,-2.1472039046,0.13157439 63,4.1667954847\O,0.0031063741,0.1469539449,5.7034363266\H,2.150845943 5,0.0407203783,4.1667954859\H,2.138959086,-0.0394096676,1.7161231877\H ,-0.8928237326,-0.4958663765,-0.3972525238\H,0.0212834564,1.0068608613 ,-0.4248761327\H,0.8710718948,-0.5331523575,-0.3972525233\\Version=ES6 4L-G16RevC.01\State=1-A'\HF=-346.4185863\RMSD=9.221e-10\RMSF=2.542e-05 \Dipole=-0.0024177,-0.1143733,-3.9863348\Quadrupole=8.9531691,5.783190 1,-14.7363592,-0.0670383,-0.0139738,-0.6610618\PG=CS [SG(C3H1O1),X(C4H 6)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 17 minutes 38.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.2 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:43:51 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=373000/1,3; 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-1704971/385130/Gau-107567.chk" ---------------------------------------- C7H7O(-1) para-cresolate Cs (water, 100) ---------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000973113,-0.0046035373,-0.0013329449 C,0,0.000138343,0.0065446261,1.5095160181 C,0,1.1902911194,0.0033004707,2.2467343857 C,0,1.2028711296,0.0501409377,3.6357468147 C,0,0.0022059686,0.1043582574,4.4101212339 C,0,-1.1996777914,0.1009270455,3.635746814 C,0,-1.1890884009,0.0535968138,2.246734385 H,0,-2.1387137972,0.0510136134,1.7161231865 H,0,-2.1472039046,0.1315743963,4.1667954847 O,0,0.0031063741,0.1469539449,5.7034363266 H,0,2.1508459435,0.0407203783,4.1667954859 H,0,2.138959086,-0.0394096676,1.7161231877 H,0,-0.8928237326,-0.4958663765,-0.3972525238 H,0,0.0212834564,1.0068608613,-0.4248761327 H,0,0.8710718948,-0.5331523575,-0.3972525233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0932 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3899 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4298 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4298 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.294 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3899 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.4448 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.2937 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.4448 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.8875 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.598 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.8875 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7821 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.7821 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.4181 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.2683 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.9867 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.7448 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.3413 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.737 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.9209 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.3616 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 122.8188 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.8188 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 122.3413 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 117.9209 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.737 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.2683 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.9867 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.7448 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 150.9012 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -30.6845 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -89.2071 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 89.2071 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 30.6845 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -150.9012 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.2114 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -1.9194 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2835 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.5857 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.2114 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.9194 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.2835 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5857 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0273 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.7008 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.8422 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.1687 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.2252 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.9332 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.454 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.254 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.2252 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.454 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.9332 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.254 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.0273 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.8422 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.7008 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.1687 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 -0.000097 -0.004604 -0.001333 2 6 0 0.000138 0.006545 1.509516 3 6 0 1.190291 0.003300 2.246734 4 6 0 1.202871 0.050141 3.635747 5 6 0 0.002206 0.104358 4.410121 6 6 0 -1.199678 0.100927 3.635747 7 6 0 -1.189088 0.053597 2.246734 8 1 0 -2.138714 0.051014 1.716123 9 1 0 -2.147204 0.131574 4.166795 10 8 0 0.003106 0.146954 5.703436 11 1 0 2.150846 0.040720 4.166795 12 1 0 2.138959 -0.039410 1.716123 13 1 0 -0.892824 -0.495866 -0.397253 14 1 0 0.021283 1.006861 -0.424876 15 1 0 0.871072 -0.533152 -0.397253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510890 0.000000 3 C 2.543795 1.399988 0.000000 4 C 3.831250 2.443220 1.389859 0.000000 5 C 4.412800 2.902255 2.470223 1.429752 0.000000 6 C 3.831250 2.443220 2.766015 2.403086 1.429752 7 C 2.543795 1.399988 2.379911 2.766015 2.470223 8 H 2.743434 2.149268 3.371364 3.853718 3.441513 9 H 4.690619 3.418749 3.852527 3.392882 2.163310 10 O 5.706783 4.196271 3.657709 2.392519 1.294017 11 H 4.690619 3.418749 2.147254 1.086627 2.163310 12 H 2.743434 2.149268 1.087816 2.137577 3.441513 13 H 1.093184 2.164616 3.402823 4.577679 4.926681 14 H 1.096771 2.177832 3.084026 4.335911 4.918544 15 H 1.093184 2.164616 2.716680 4.088448 4.926681 6 7 8 9 10 6 C 0.000000 7 C 1.389859 0.000000 8 H 2.137577 1.087816 0.000000 9 H 1.086627 2.147254 2.452011 0.000000 10 O 2.392519 3.657709 4.527170 2.642979 0.000000 11 H 3.392882 3.852527 4.940266 4.299010 2.642979 12 H 3.853718 3.371364 4.278628 4.940266 4.527170 13 H 4.088448 2.716680 2.513499 4.774692 6.199541 14 H 4.335911 3.084026 3.187963 5.152855 6.188375 15 H 4.577679 3.402823 3.723764 5.512022 6.199541 11 12 13 14 15 11 H 0.000000 12 H 2.452011 0.000000 13 H 5.512022 3.723764 0.000000 14 H 5.152855 3.187963 1.759132 0.000000 15 H 4.774692 2.513499 1.764290 1.759132 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 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 -0.035392 2.848674 0.000000 2 6 0 0.004662 1.338315 0.000000 3 6 0 0.007747 0.600778 1.189956 4 6 0 0.007747 -0.789033 1.201543 5 6 0 0.005174 -1.563940 -0.000000 6 6 0 0.007747 -0.789033 -1.201543 7 6 0 0.007747 0.600778 -1.189956 8 1 0 0.012405 1.131852 -2.139314 9 1 0 0.015133 -1.320137 -2.149505 10 8 0 0.006419 -2.857956 -0.000000 11 1 0 0.015133 -1.320137 2.149505 12 1 0 0.012405 1.131852 2.139314 13 1 0 0.460919 3.261649 -0.882145 14 1 0 -1.060853 3.237691 -0.000000 15 1 0 0.460919 3.261649 0.882145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5960573 1.4805289 1.1793615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8629132219 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.035392 2.848674 0.000000 2 C 2 1.9255 1.100 0.004662 1.338315 0.000000 3 C 3 1.9255 1.100 0.007747 0.600778 1.189956 4 C 4 1.9255 1.100 0.007747 -0.789033 1.201543 5 C 5 1.9255 1.100 0.005174 -1.563940 -0.000000 6 C 6 1.9255 1.100 0.007747 -0.789033 -1.201543 7 C 7 1.9255 1.100 0.007747 0.600778 -1.189956 8 H 8 1.4430 1.100 0.012405 1.131852 -2.139314 9 H 9 1.4430 1.100 0.015133 -1.320137 -2.149505 10 O 10 1.7500 1.100 0.006419 -2.857956 -0.000000 11 H 11 1.4430 1.100 0.015133 -1.320137 2.149505 12 H 12 1.4430 1.100 0.012405 1.131852 2.139314 13 H 13 1.4430 1.100 0.460919 3.261649 -0.882145 14 H 14 1.4430 1.100 -1.060853 3.237691 0.000000 15 H 15 1.4430 1.100 0.460919 3.261649 0.882145 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.86D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385130/Gau-107567.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') 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= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1102 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 832 54. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -346.418586292 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 258 NOA= 29 NOB= 29 NVA= 229 NVB= 229 **** Warning!!: The largest alpha MO coefficient is 0.14318352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=837743668. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.01D-14 3.03D-09 XBig12= 1.73D+02 8.42D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.01D-14 3.03D-09 XBig12= 5.70D+01 1.54D+00. 33 vectors produced by pass 2 Test12= 2.01D-14 3.03D-09 XBig12= 9.55D-01 2.03D-01. 33 vectors produced by pass 3 Test12= 2.01D-14 3.03D-09 XBig12= 8.16D-03 1.43D-02. 33 vectors produced by pass 4 Test12= 2.01D-14 3.03D-09 XBig12= 4.16D-05 1.60D-03. 33 vectors produced by pass 5 Test12= 2.01D-14 3.03D-09 XBig12= 9.21D-08 3.77D-05. 18 vectors produced by pass 6 Test12= 2.01D-14 3.03D-09 XBig12= 1.47D-10 1.61D-06. 3 vectors produced by pass 7 Test12= 2.01D-14 3.03D-09 XBig12= 2.43D-13 6.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 219 with 33 vectors. Isotropic polarizability for W= 0.000000 136.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.03215 -10.19090 -10.15392 -10.15085 -10.15082 Alpha occ. eigenvalues -- -10.14768 -10.13564 -10.13563 -0.94394 -0.82272 Alpha occ. eigenvalues -- -0.73238 -0.72068 -0.64793 -0.58295 -0.55076 Alpha occ. eigenvalues -- -0.46303 -0.44718 -0.42846 -0.40676 -0.39372 Alpha occ. eigenvalues -- -0.37546 -0.37454 -0.35809 -0.33334 -0.32083 Alpha occ. eigenvalues -- -0.28641 -0.23631 -0.20861 -0.16677 Alpha virt. eigenvalues -- 0.00347 0.01024 0.02358 0.02498 0.02826 Alpha virt. eigenvalues -- 0.04155 0.05524 0.05820 0.06264 0.07289 Alpha virt. eigenvalues -- 0.07595 0.08422 0.08508 0.09989 0.11687 Alpha virt. eigenvalues -- 0.12642 0.13142 0.13275 0.14313 0.14406 Alpha virt. eigenvalues -- 0.16542 0.16770 0.17444 0.17785 0.17922 Alpha virt. eigenvalues -- 0.19070 0.19822 0.20837 0.21814 0.21853 Alpha virt. eigenvalues -- 0.22026 0.23510 0.23548 0.25213 0.25368 Alpha virt. eigenvalues -- 0.25380 0.26275 0.26927 0.27672 0.28202 Alpha virt. eigenvalues -- 0.30500 0.32095 0.33180 0.33834 0.35844 Alpha virt. eigenvalues -- 0.37953 0.38620 0.41159 0.43821 0.47092 Alpha virt. eigenvalues -- 0.48136 0.51513 0.52182 0.52982 0.53980 Alpha virt. eigenvalues -- 0.54740 0.54750 0.55508 0.56230 0.58951 Alpha virt. eigenvalues -- 0.59470 0.60648 0.61469 0.62017 0.64158 Alpha virt. eigenvalues -- 0.64179 0.64931 0.66254 0.66869 0.69278 Alpha virt. eigenvalues -- 0.69383 0.71684 0.72283 0.73358 0.75548 Alpha virt. eigenvalues -- 0.76069 0.78736 0.79101 0.79526 0.81710 Alpha virt. eigenvalues -- 0.83008 0.84136 0.84590 0.87620 0.87761 Alpha virt. eigenvalues -- 0.88474 0.89138 0.89965 0.94371 0.99070 Alpha virt. eigenvalues -- 1.02090 1.04583 1.05502 1.10674 1.12189 Alpha virt. eigenvalues -- 1.13465 1.14380 1.16179 1.20007 1.21838 Alpha virt. eigenvalues -- 1.23706 1.24982 1.25268 1.27747 1.28590 Alpha virt. eigenvalues -- 1.29577 1.33091 1.35969 1.36667 1.37205 Alpha virt. eigenvalues -- 1.40108 1.40453 1.40740 1.49666 1.50198 Alpha virt. eigenvalues -- 1.54533 1.55102 1.58857 1.64386 1.67026 Alpha virt. eigenvalues -- 1.67876 1.71499 1.73169 1.79300 1.81167 Alpha virt. eigenvalues -- 1.82139 1.82500 1.82926 1.86596 1.92848 Alpha virt. eigenvalues -- 1.96776 1.99400 2.02253 2.07068 2.16388 Alpha virt. eigenvalues -- 2.22955 2.23879 2.25116 2.30564 2.36666 Alpha virt. eigenvalues -- 2.36738 2.39258 2.41605 2.51122 2.51383 Alpha virt. eigenvalues -- 2.61144 2.66679 2.67393 2.69128 2.69600 Alpha virt. eigenvalues -- 2.72404 2.76905 2.77436 2.78324 2.78747 Alpha virt. eigenvalues -- 2.82953 2.88415 2.90017 2.90914 2.91927 Alpha virt. eigenvalues -- 2.98758 3.06329 3.08739 3.11805 3.12765 Alpha virt. eigenvalues -- 3.15013 3.17690 3.17732 3.24209 3.26549 Alpha virt. eigenvalues -- 3.29182 3.34636 3.34893 3.36841 3.38396 Alpha virt. eigenvalues -- 3.38558 3.39121 3.45747 3.45848 3.47423 Alpha virt. eigenvalues -- 3.49379 3.53998 3.54897 3.58491 3.58831 Alpha virt. eigenvalues -- 3.59498 3.61279 3.65583 3.66070 3.67777 Alpha virt. eigenvalues -- 3.68915 3.71633 3.75373 3.78227 3.79239 Alpha virt. eigenvalues -- 3.80805 3.85137 3.87031 3.94285 3.96044 Alpha virt. eigenvalues -- 3.98370 4.08863 4.10636 4.11208 4.19096 Alpha virt. eigenvalues -- 4.26950 4.31274 4.46135 4.55323 4.69256 Alpha virt. eigenvalues -- 4.79196 4.86270 5.13007 5.19822 5.45224 Alpha virt. eigenvalues -- 5.99505 6.87998 6.93953 7.09454 7.32526 Alpha virt. eigenvalues -- 7.33093 23.69275 23.94980 24.03780 24.07454 Alpha virt. eigenvalues -- 24.12584 24.15308 24.23635 50.11186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326038 0.046291 -0.026729 -0.009800 -0.028987 -0.009800 2 C 0.046291 5.293109 0.053067 0.311706 -0.548198 0.311706 3 C -0.026729 0.053067 6.052521 -0.328973 0.432336 -0.187421 4 C -0.009800 0.311706 -0.328973 6.989078 -0.174838 -0.822106 5 C -0.028987 -0.548198 0.432336 -0.174838 5.669114 -0.174838 6 C -0.009800 0.311706 -0.187421 -0.822106 -0.174838 6.989078 7 C -0.026729 0.053067 0.220196 -0.187421 0.432336 -0.328973 8 H -0.001865 -0.082731 0.051871 -0.028983 0.009811 -0.022179 9 H 0.000854 0.028452 -0.023428 0.057820 -0.102536 0.442974 10 O 0.001247 0.004571 -0.041451 -0.213313 0.510721 -0.213313 11 H 0.000854 0.028452 -0.075696 0.442974 -0.102536 0.057820 12 H -0.001865 -0.082731 0.397453 -0.022179 0.009811 -0.028983 13 H 0.447419 -0.086009 -0.006201 -0.001172 -0.000352 0.006929 14 H 0.367219 0.002747 -0.012596 0.001654 0.000087 0.001654 15 H 0.447419 -0.086009 0.004921 0.006929 -0.000352 -0.001172 7 8 9 10 11 12 1 C -0.026729 -0.001865 0.000854 0.001247 0.000854 -0.001865 2 C 0.053067 -0.082731 0.028452 0.004571 0.028452 -0.082731 3 C 0.220196 0.051871 -0.023428 -0.041451 -0.075696 0.397453 4 C -0.187421 -0.028983 0.057820 -0.213313 0.442974 -0.022179 5 C 0.432336 0.009811 -0.102536 0.510721 -0.102536 0.009811 6 C -0.328973 -0.022179 0.442974 -0.213313 0.057820 -0.028983 7 C 6.052521 0.397453 -0.075696 -0.041451 -0.023428 0.051871 8 H 0.397453 0.605001 -0.008519 -0.001022 0.000138 -0.000631 9 H -0.075696 -0.008519 0.603099 0.008986 -0.000595 0.000138 10 O -0.041451 -0.001022 0.008986 8.851226 0.008986 -0.001022 11 H -0.023428 0.000138 -0.000595 0.008986 0.603099 -0.008519 12 H 0.051871 -0.000631 0.000138 -0.001022 -0.008519 0.605001 13 H 0.004921 0.003450 -0.000044 -0.000006 0.000022 -0.000078 14 H -0.012596 0.000738 0.000005 -0.000023 0.000005 0.000738 15 H -0.006201 -0.000078 0.000022 -0.000006 -0.000044 0.003450 13 14 15 1 C 0.447419 0.367219 0.447419 2 C -0.086009 0.002747 -0.086009 3 C -0.006201 -0.012596 0.004921 4 C -0.001172 0.001654 0.006929 5 C -0.000352 0.000087 -0.000352 6 C 0.006929 0.001654 -0.001172 7 C 0.004921 -0.012596 -0.006201 8 H 0.003450 0.000738 -0.000078 9 H -0.000044 0.000005 0.000022 10 O -0.000006 -0.000023 -0.000006 11 H 0.000022 0.000005 -0.000044 12 H -0.000078 0.000738 0.003450 13 H 0.579525 -0.038747 -0.025855 14 H -0.038747 0.605033 -0.038747 15 H -0.025855 -0.038747 0.579525 Mulliken charges: 1 1 C -0.531568 2 C 0.752509 3 C -0.509871 4 C -0.021376 5 C 0.068423 6 C -0.021376 7 C -0.509871 8 H 0.077548 9 H 0.068468 10 O -0.874129 11 H 0.068468 12 H 0.077548 13 H 0.116200 14 H 0.122827 15 H 0.116200 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.176342 2 C 0.752509 3 C -0.432323 4 C 0.047092 5 C 0.068423 6 C 0.047092 7 C -0.432323 10 O -0.874129 APT charges: 1 1 C 0.208880 2 C -0.338849 3 C 0.186416 4 C -0.329028 5 C 1.112474 6 C -0.329028 7 C 0.186416 8 H 0.001201 9 H 0.002437 10 O -1.509986 11 H 0.002437 12 H 0.001201 13 H -0.050315 14 H -0.093942 15 H -0.050315 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014309 2 C -0.338849 3 C 0.187617 4 C -0.326591 5 C 1.112474 6 C -0.326591 7 C 0.187617 10 O -1.509986 Electronic spatial extent (au): = 1013.6191 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0527 Y= 10.1363 Z= 0.0000 Tot= 10.1364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5576 YY= -82.2122 ZZ= -50.3186 XY= 0.0473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8052 YY= -19.8495 ZZ= 12.0442 XY= 0.0473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7576 YYY= 98.4309 ZZZ= -0.0000 XYY= 0.0307 XXY= 1.7664 XXZ= 0.0000 XZZ= 0.6061 YZZ= 3.9150 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.6255 YYYY= -1352.4143 ZZZZ= -327.7557 XXXY= 1.2566 XXXZ= 0.0000 YYYX= 5.0983 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -189.7703 XXZZ= -78.0358 YYZZ= -228.6348 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.8200 N-N= 3.298629132219D+02 E-N=-1.477691787736D+03 KE= 3.448978747778D+02 Symmetry A' KE= 2.580317028983D+02 Symmetry A" KE= 8.686617187953D+01 Exact polarizability: 85.717 -0.976 183.223 0.000 -0.000 142.019 Approx polarizability: 94.209 -0.937 200.627 0.000 -0.000 160.699 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 --- -28.1276 -16.7180 -0.0004 -0.0002 0.0006 5.3017 Low frequencies --- 22.3784 132.2859 296.1630 Diagonal vibrational polarizability: 13.7857227 27.3555427 34.2275788 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 -- 22.2205 132.2747 296.1560 Red. masses -- 1.0345 4.6318 4.1152 Frc consts -- 0.0003 0.0477 0.2127 IR Inten -- 0.5622 1.7015 9.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.29 0.01 0.00 -0.12 -0.02 0.00 2 6 0.00 -0.00 -0.00 -0.07 -0.00 -0.00 0.32 -0.00 -0.00 3 6 -0.02 -0.00 -0.00 -0.16 -0.00 -0.00 0.13 0.00 0.00 4 6 -0.02 0.00 -0.00 -0.17 -0.00 -0.00 -0.21 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.12 0.01 -0.00 6 6 0.02 -0.00 -0.00 -0.17 -0.00 0.00 -0.21 0.00 -0.00 7 6 0.02 0.00 -0.00 -0.16 -0.00 0.00 0.13 0.00 -0.00 8 1 0.04 0.00 0.00 -0.17 -0.00 -0.00 0.12 0.01 -0.00 9 1 0.04 -0.00 -0.00 -0.18 -0.00 -0.00 -0.33 -0.00 -0.00 10 8 -0.00 0.00 0.00 0.31 -0.00 -0.00 0.15 0.01 0.00 11 1 -0.04 0.00 -0.00 -0.18 -0.00 0.00 -0.33 -0.00 0.00 12 1 -0.04 -0.00 0.00 -0.17 -0.00 0.00 0.12 0.01 0.00 13 1 -0.50 -0.02 -0.28 0.40 -0.12 0.00 -0.29 0.17 -0.01 14 1 -0.00 -0.00 0.58 0.39 0.28 0.00 -0.27 -0.42 0.00 15 1 0.50 0.02 -0.28 0.40 -0.12 -0.00 -0.29 0.17 0.01 4 5 6 A" A" A" Frequencies -- 307.8262 426.6762 457.7322 Red. masses -- 2.9859 3.1651 4.6883 Frc consts -- 0.1667 0.3395 0.5788 IR Inten -- 0.1664 0.0064 4.6230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.26 0.00 0.00 0.01 -0.00 0.00 -0.06 2 6 -0.00 -0.00 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.14 3 6 0.00 0.02 -0.14 -0.22 -0.01 0.00 0.02 -0.08 0.09 4 6 -0.01 0.05 -0.06 0.23 -0.00 -0.02 -0.02 -0.05 -0.21 5 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.21 6 6 0.01 -0.05 -0.06 -0.23 0.00 -0.02 0.02 0.05 -0.21 7 6 -0.00 -0.02 -0.14 0.22 0.01 0.00 -0.02 0.08 0.09 8 1 -0.01 -0.07 -0.17 0.49 0.02 0.01 -0.05 0.25 0.19 9 1 0.02 -0.09 -0.04 -0.40 0.01 -0.02 0.04 0.26 -0.34 10 8 -0.00 0.00 0.17 0.00 -0.00 0.03 0.00 -0.00 0.32 11 1 -0.02 0.09 -0.04 0.40 -0.01 -0.02 -0.04 -0.26 -0.34 12 1 0.01 0.07 -0.17 -0.49 -0.02 0.01 0.05 -0.25 0.19 13 1 0.01 0.33 0.42 -0.00 -0.02 0.00 0.01 -0.19 -0.14 14 1 0.00 0.00 0.41 0.00 0.00 -0.00 -0.00 0.00 -0.17 15 1 -0.01 -0.33 0.42 0.00 0.02 0.00 -0.01 0.19 -0.14 7 8 9 A' A' A" Frequencies -- 469.0135 515.7403 648.5588 Red. masses -- 6.5827 2.1389 6.9436 Frc consts -- 0.8531 0.3352 1.7208 IR Inten -- 17.4883 35.8804 0.1955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 0.01 0.00 -0.00 0.00 -0.00 0.05 2 6 0.01 0.26 -0.00 0.18 0.00 0.00 0.00 -0.00 0.09 3 6 0.01 0.02 -0.12 -0.10 0.00 -0.00 -0.00 0.31 0.21 4 6 -0.01 -0.04 -0.13 0.03 0.00 -0.00 0.00 0.29 -0.16 5 6 -0.01 -0.28 0.00 0.20 -0.00 -0.00 0.00 0.00 -0.12 6 6 -0.01 -0.04 0.13 0.03 0.00 0.00 -0.00 -0.29 -0.16 7 6 0.01 0.02 0.12 -0.10 0.00 0.00 0.00 -0.31 0.21 8 1 0.02 -0.15 0.02 -0.52 -0.00 -0.00 0.00 -0.26 0.24 9 1 -0.02 0.13 0.02 -0.40 0.00 -0.00 -0.01 -0.20 -0.20 10 8 0.01 -0.32 -0.00 -0.07 -0.00 0.00 -0.00 0.00 -0.12 11 1 -0.02 0.13 -0.02 -0.40 0.00 0.00 0.01 0.20 -0.20 12 1 0.02 -0.15 -0.02 -0.52 -0.00 0.00 -0.00 0.26 0.24 13 1 -0.02 0.40 -0.00 -0.05 0.07 0.00 0.01 0.11 0.11 14 1 -0.02 0.36 0.00 -0.04 -0.15 -0.00 -0.00 -0.00 0.11 15 1 -0.02 0.40 0.00 -0.05 0.07 -0.00 -0.01 -0.11 0.11 10 11 12 A' A' A" Frequencies -- 716.8631 750.9534 806.9342 Red. masses -- 2.5030 4.3991 1.2443 Frc consts -- 0.7579 1.4616 0.4774 IR Inten -- 6.1612 47.8027 0.0745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.01 0.31 0.00 -0.00 -0.00 0.00 2 6 0.20 0.01 0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 3 6 -0.15 0.01 -0.00 -0.01 -0.17 0.06 0.06 0.00 -0.00 4 6 0.07 0.01 -0.01 0.01 -0.17 0.11 0.08 0.00 -0.00 5 6 -0.19 -0.01 -0.00 -0.03 0.10 -0.00 -0.00 -0.00 0.00 6 6 0.07 0.01 0.01 0.01 -0.17 -0.11 -0.08 -0.00 -0.00 7 6 -0.15 0.01 0.00 -0.01 -0.17 -0.06 -0.06 -0.00 -0.00 8 1 -0.09 0.01 0.00 -0.03 -0.21 -0.09 0.38 -0.00 0.00 9 1 0.61 0.03 0.01 0.06 -0.36 0.00 0.59 -0.00 0.00 10 8 0.03 -0.02 0.00 0.01 0.20 -0.00 0.00 0.00 -0.00 11 1 0.61 0.03 -0.01 0.06 -0.36 -0.00 -0.59 0.00 0.00 12 1 -0.09 0.01 -0.00 -0.03 -0.21 0.09 -0.38 0.00 0.00 13 1 -0.07 0.09 -0.01 -0.01 0.34 0.01 -0.00 -0.00 -0.00 14 1 -0.06 -0.27 -0.00 -0.01 0.32 0.00 0.00 0.00 -0.01 15 1 -0.07 0.09 0.01 -0.01 0.34 -0.01 0.00 0.00 -0.00 13 14 15 A' A' A' Frequencies -- 836.2153 839.3463 932.3004 Red. masses -- 2.2646 5.8974 1.2734 Frc consts -- 0.9330 2.4479 0.6521 IR Inten -- 102.5558 1.0503 0.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.00 0.07 -0.00 0.03 0.00 0.00 2 6 0.04 -0.00 -0.00 -0.00 -0.05 -0.00 0.01 0.00 0.00 3 6 -0.05 0.01 0.02 0.01 0.13 0.27 -0.08 -0.00 0.00 4 6 -0.13 -0.00 0.02 0.02 0.01 0.30 0.07 -0.00 -0.00 5 6 0.26 -0.00 -0.00 -0.04 -0.10 0.00 -0.02 0.00 0.00 6 6 -0.13 -0.00 -0.02 0.02 0.01 -0.30 0.07 -0.00 0.00 7 6 -0.05 0.01 -0.02 0.01 0.13 -0.27 -0.08 -0.00 -0.00 8 1 0.44 0.02 -0.01 -0.08 0.40 -0.13 0.56 -0.01 -0.00 9 1 0.48 -0.01 -0.02 -0.07 -0.02 -0.30 -0.39 -0.01 -0.00 10 8 -0.06 -0.01 0.00 0.01 -0.22 0.00 0.01 0.00 0.00 11 1 0.48 -0.01 0.02 -0.07 -0.02 0.30 -0.39 -0.01 0.00 12 1 0.44 0.02 0.01 -0.08 0.40 0.13 0.56 -0.01 0.00 13 1 -0.06 0.08 -0.01 0.01 0.08 0.01 -0.07 0.08 -0.02 14 1 -0.04 -0.13 0.00 0.01 0.10 0.00 -0.04 -0.17 -0.00 15 1 -0.06 0.08 0.01 0.01 0.08 -0.01 -0.07 0.08 0.02 16 17 18 A" A" A' Frequencies -- 953.5893 994.1392 1002.5539 Red. masses -- 1.3279 1.4441 2.7529 Frc consts -- 0.7114 0.8409 1.6303 IR Inten -- 0.0265 1.1457 26.6213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 0.00 -0.15 0.01 0.02 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.04 0.00 3 6 0.10 0.00 -0.00 0.00 -0.00 0.06 0.01 0.04 0.21 4 6 -0.07 0.00 -0.00 0.00 -0.04 0.03 -0.00 0.02 -0.18 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 0.03 0.00 6 6 0.07 -0.00 -0.00 -0.00 0.04 0.03 -0.00 0.02 0.18 7 6 -0.10 -0.00 -0.00 -0.00 0.00 0.06 0.01 0.04 -0.21 8 1 0.58 -0.00 -0.00 0.03 -0.01 0.06 -0.02 -0.16 -0.32 9 1 -0.39 -0.00 -0.00 -0.01 0.18 -0.05 0.01 -0.37 0.40 10 8 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.00 11 1 0.39 0.00 -0.00 0.01 -0.18 -0.05 0.01 -0.37 -0.40 12 1 -0.58 0.00 -0.00 -0.03 0.01 0.06 -0.02 -0.16 0.32 13 1 -0.00 -0.02 -0.01 0.04 0.61 0.17 -0.02 0.06 -0.00 14 1 0.00 0.00 -0.01 -0.00 -0.00 0.29 -0.01 -0.03 -0.00 15 1 0.00 0.02 -0.01 -0.04 -0.61 0.17 -0.02 0.06 0.00 19 20 21 A' A" A' Frequencies -- 1057.3889 1117.0346 1179.4457 Red. masses -- 1.4509 1.2747 1.1421 Frc consts -- 0.9558 0.9371 0.9361 IR Inten -- 22.2612 34.4040 58.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.00 -0.00 -0.00 0.05 -0.00 0.00 -0.00 2 6 0.12 0.01 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 3 6 -0.03 0.00 0.01 -0.00 0.06 0.01 -0.00 0.04 -0.05 4 6 0.00 0.00 -0.01 0.00 -0.06 0.04 0.00 -0.04 -0.00 5 6 0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.00 0.02 0.00 6 6 0.00 0.00 0.01 -0.00 0.06 0.04 0.00 -0.04 0.00 7 6 -0.03 0.00 -0.01 0.00 -0.06 0.01 -0.00 0.04 0.05 8 1 0.15 -0.02 -0.02 -0.00 -0.44 -0.19 0.00 0.44 0.27 9 1 -0.02 -0.01 0.01 0.00 0.44 -0.17 -0.00 -0.43 0.22 10 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 11 1 -0.02 -0.01 -0.01 -0.00 -0.44 -0.17 -0.00 -0.43 -0.22 12 1 0.15 -0.02 0.02 0.00 0.44 -0.19 0.00 0.44 -0.27 13 1 0.28 -0.34 0.08 -0.02 -0.16 -0.04 0.01 -0.01 0.00 14 1 0.13 0.70 0.00 0.00 0.00 -0.09 -0.00 -0.00 0.00 15 1 0.28 -0.34 -0.08 0.02 0.16 -0.04 0.01 -0.01 -0.00 22 23 24 A' A" A" Frequencies -- 1222.7591 1249.9437 1323.7762 Red. masses -- 3.2131 4.4459 1.5488 Frc consts -- 2.8305 4.0925 1.5991 IR Inten -- 10.7849 22.3038 23.5192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 -0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.05 2 6 -0.01 0.37 0.00 -0.00 -0.00 0.18 -0.00 -0.00 0.17 3 6 0.00 0.06 0.00 -0.00 0.13 -0.09 -0.00 0.01 -0.01 4 6 0.00 -0.09 0.08 0.00 -0.09 -0.15 0.00 -0.08 -0.04 5 6 0.00 -0.02 0.00 0.00 0.00 0.41 -0.00 -0.00 -0.04 6 6 0.00 -0.09 -0.08 -0.00 0.09 -0.15 -0.00 0.08 -0.04 7 6 0.00 0.06 -0.00 0.00 -0.13 -0.09 0.00 -0.01 -0.01 8 1 -0.01 -0.35 -0.25 -0.00 0.16 0.07 0.00 -0.44 -0.25 9 1 -0.00 -0.35 0.05 0.00 0.41 -0.33 -0.00 -0.39 0.22 10 8 0.00 0.03 0.00 0.00 -0.00 -0.03 -0.00 0.00 0.02 11 1 -0.00 -0.35 -0.05 -0.00 -0.41 -0.33 0.00 0.39 0.22 12 1 -0.01 -0.35 0.25 0.00 -0.16 0.07 -0.00 0.44 -0.25 13 1 -0.01 -0.25 -0.04 0.02 0.16 0.04 0.05 0.11 0.04 14 1 -0.02 -0.23 -0.00 -0.00 -0.00 0.14 0.00 0.00 0.15 15 1 -0.01 -0.25 0.04 -0.02 -0.16 0.04 -0.05 -0.11 0.04 25 26 27 A' A' A" Frequencies -- 1344.9387 1407.2721 1434.0589 Red. masses -- 4.9469 1.2447 2.8363 Frc consts -- 5.2721 1.4524 3.4367 IR Inten -- 696.0741 2.7561 27.3159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 0.00 0.01 -0.14 -0.00 0.00 0.00 -0.06 2 6 0.00 -0.03 -0.00 0.00 0.02 0.00 -0.00 0.00 0.10 3 6 -0.00 -0.07 -0.09 -0.00 -0.00 -0.01 0.00 -0.19 -0.01 4 6 -0.00 0.12 0.09 -0.00 0.01 0.01 0.00 0.19 -0.01 5 6 -0.00 0.41 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.09 6 6 -0.00 0.12 -0.09 -0.00 0.01 -0.01 -0.00 -0.19 -0.01 7 6 -0.00 -0.07 0.09 -0.00 -0.00 0.01 -0.00 0.19 -0.01 8 1 0.00 -0.43 -0.09 0.00 -0.03 -0.00 0.00 -0.33 -0.31 9 1 0.00 -0.31 0.17 0.00 -0.05 0.03 0.00 0.24 -0.27 10 8 0.00 -0.29 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.03 11 1 0.00 -0.31 -0.17 0.00 -0.05 -0.03 -0.00 -0.24 -0.27 12 1 0.00 -0.43 0.09 0.00 -0.03 0.00 -0.00 0.33 -0.31 13 1 0.03 -0.10 -0.04 -0.17 0.51 0.18 0.17 -0.02 0.04 14 1 -0.04 -0.08 -0.00 0.23 0.53 0.00 0.00 0.00 0.33 15 1 0.03 -0.10 0.04 -0.17 0.51 -0.18 -0.17 0.02 0.04 28 29 30 A' A" A' Frequencies -- 1475.1402 1484.9912 1511.5381 Red. masses -- 1.0456 1.1464 2.7070 Frc consts -- 1.3406 1.4895 3.6440 IR Inten -- 8.6170 1.3897 625.2680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.00 -0.00 -0.05 -0.00 -0.04 -0.00 2 6 -0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.14 -0.00 3 6 0.00 0.00 -0.00 0.00 0.04 -0.03 0.00 -0.05 0.09 4 6 -0.00 -0.00 0.00 0.00 -0.01 0.03 -0.00 -0.14 -0.08 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.23 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.14 0.08 7 6 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.05 -0.09 8 1 -0.00 -0.02 -0.01 0.00 0.12 0.07 -0.00 0.38 0.14 9 1 -0.00 -0.01 0.00 0.00 0.04 0.02 0.00 0.46 -0.23 10 8 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.07 0.00 11 1 -0.00 -0.01 -0.00 -0.00 -0.04 0.02 0.00 0.46 0.23 12 1 -0.00 -0.02 0.01 -0.00 -0.12 0.07 -0.00 0.38 -0.14 13 1 0.48 0.21 0.39 0.38 -0.29 0.05 0.01 0.01 0.03 14 1 -0.15 -0.34 -0.00 -0.00 -0.00 0.69 0.01 -0.00 0.00 15 1 0.48 0.21 -0.39 -0.38 0.29 0.05 0.01 0.01 -0.03 31 32 33 A" A' A' Frequencies -- 1548.7228 1623.6471 2991.0374 Red. masses -- 4.1520 5.2825 1.0489 Frc consts -- 5.8675 8.2049 5.5290 IR Inten -- 43.3878 186.2661 130.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.00 0.03 -0.00 -0.04 0.04 -0.00 2 6 -0.00 0.00 0.32 0.01 -0.24 0.00 0.00 0.00 -0.00 3 6 -0.00 0.08 -0.19 -0.00 0.30 -0.11 -0.00 -0.00 -0.00 4 6 0.00 0.08 0.15 -0.00 -0.23 -0.02 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.21 -0.00 0.12 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.08 0.15 -0.00 -0.23 0.02 -0.00 0.00 0.00 7 6 0.00 -0.08 -0.19 -0.00 0.30 0.11 -0.00 -0.00 0.00 8 1 -0.00 0.30 0.01 0.01 -0.41 -0.28 0.00 0.01 -0.01 9 1 0.00 0.29 -0.06 0.00 0.11 -0.19 0.00 -0.00 -0.00 10 8 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 11 1 -0.00 -0.29 -0.06 0.00 0.11 0.19 0.00 -0.00 0.00 12 1 0.00 -0.30 0.01 0.01 -0.41 0.28 0.00 0.01 0.01 13 1 -0.20 0.30 0.00 -0.03 0.05 -0.00 -0.16 -0.11 0.26 14 1 0.00 -0.00 -0.32 0.04 0.12 -0.00 0.84 -0.29 -0.00 15 1 0.20 -0.30 0.00 -0.03 0.05 0.00 -0.16 -0.11 -0.26 34 35 36 A' A" A" Frequencies -- 3041.4217 3073.3641 3113.4241 Red. masses -- 1.0852 1.1015 1.0863 Frc consts -- 5.9147 6.1300 6.2038 IR Inten -- 51.5679 41.7464 21.5831 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.05 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.05 8 1 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.31 0.56 9 1 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.15 -0.26 10 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.15 -0.26 12 1 0.00 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.31 0.56 13 1 -0.28 -0.23 0.52 -0.33 -0.26 0.56 -0.01 -0.01 0.02 14 1 -0.40 0.15 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 15 1 -0.28 -0.23 -0.52 0.33 0.26 0.56 0.01 0.01 0.02 37 38 39 A' A" A' Frequencies -- 3114.3400 3136.1422 3140.7812 Red. masses -- 1.0854 1.0922 1.0919 Frc consts -- 6.2028 6.3292 6.3463 IR Inten -- 85.0556 135.1271 8.6199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.05 -0.00 -0.01 -0.02 0.00 0.02 0.03 4 6 -0.00 0.01 -0.03 -0.00 0.03 -0.05 0.00 -0.03 0.05 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.01 0.03 0.00 -0.03 -0.05 0.00 -0.03 -0.05 7 6 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 0.02 -0.03 8 1 -0.00 -0.30 0.54 -0.00 -0.15 0.26 -0.00 -0.17 0.30 9 1 0.00 -0.17 -0.30 -0.00 0.31 0.56 -0.00 0.30 0.54 10 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 -0.17 0.30 0.00 -0.31 0.56 -0.00 0.30 -0.54 12 1 -0.00 -0.30 -0.54 0.00 0.15 0.26 -0.00 -0.17 -0.30 13 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 373.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 107.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 322.502276 1218.984148 1530.269666 X -0.005904 0.000000 0.999983 Y 0.999983 0.000000 0.005904 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26857 0.07105 0.05660 Rotational constants (GHZ): 5.59606 1.48053 1.17936 Zero-point vibrational energy 309236.2 (Joules/Mol) 73.90923 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.97 190.31 426.10 442.89 613.89 (Kelvin) 658.57 674.81 742.04 933.13 1031.41 1080.45 1161.00 1203.13 1207.63 1341.37 1372.00 1430.34 1442.45 1521.35 1607.16 1696.96 1759.28 1798.39 1904.62 1935.07 2024.75 2063.29 2122.40 2136.57 2174.77 2228.27 2336.07 4303.44 4375.93 4421.89 4479.52 4480.84 4512.21 4518.88 Zero-point correction= 0.117782 (Hartree/Particle) Thermal correction to Energy= 0.128424 Thermal correction to Enthalpy= 0.129605 Thermal correction to Gibbs Free Energy= 0.074745 Sum of electronic and zero-point Energies= -346.300804 Sum of electronic and thermal Energies= -346.290162 Sum of electronic and thermal Enthalpies= -346.288981 Sum of electronic and thermal Free Energies= -346.343841 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.587 32.774 92.292 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 41.034 Rotational 1.112 2.981 28.556 Vibrational 78.364 26.813 22.702 Vibration 1 0.742 1.986 6.870 Vibration 2 0.757 1.945 3.346 Vibration 3 0.820 1.784 1.827 Vibration 4 0.826 1.769 1.759 Vibration 5 0.901 1.593 1.207 Vibration 6 0.924 1.542 1.097 Vibration 7 0.933 1.524 1.060 Vibration 8 0.971 1.444 0.919 Vibration 9 1.093 1.209 0.614 Vibration 10 1.163 1.090 0.498 Vibration 11 1.199 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.330117D-27 -27.481332 -63.278106 Total V=0 0.665326D+16 15.823035 36.433884 Vib (Bot) 0.111492D-40 -40.952755 -94.297204 Vib (Bot) 1 0.116635D+02 1.066829 2.456464 Vib (Bot) 2 0.193882D+01 0.287538 0.662080 Vib (Bot) 3 0.829529D+00 -0.081168 -0.186897 Vib (Bot) 4 0.794677D+00 -0.099810 -0.229820 Vib (Bot) 5 0.544079D+00 -0.264338 -0.608661 Vib (Bot) 6 0.498988D+00 -0.301910 -0.695174 Vib (Bot) 7 0.483994D+00 -0.315160 -0.725682 Vib (Bot) 8 0.428443D+00 -0.368107 -0.847598 Vib (Bot) 9 0.311814D+00 -0.506104 -1.165347 Vib (Bot) 10 0.267792D+00 -0.572203 -1.317546 Vib (Bot) 11 0.248692D+00 -0.604338 -1.391541 Vib (V=0) 0.224704D+03 2.351612 5.414786 Vib (V=0) 1 0.121742D+02 1.085441 2.499320 Vib (V=0) 2 0.250226D+01 0.398332 0.917193 Vib (V=0) 3 0.146857D+01 0.166893 0.384286 Vib (V=0) 4 0.143889D+01 0.158027 0.363871 Vib (V=0) 5 0.123893D+01 0.093048 0.214251 Vib (V=0) 6 0.120639D+01 0.081488 0.187633 Vib (V=0) 7 0.119588D+01 0.077688 0.178883 Vib (V=0) 8 0.115846D+01 0.063879 0.147087 Vib (V=0) 9 0.108926D+01 0.037132 0.085499 Vib (V=0) 10 0.106720D+01 0.028245 0.065035 Vib (V=0) 11 0.105843D+01 0.024663 0.056790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.762109D+08 7.882017 18.149015 Rotational 0.388513D+06 5.589406 12.870083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000727 0.000034403 0.000033683 2 6 -0.000000173 -0.000008188 0.000005682 3 6 -0.000013072 0.000000381 0.000017134 4 6 0.000025566 0.000001837 -0.000007600 5 6 0.000000178 0.000008407 -0.000128230 6 6 -0.000025466 0.000002916 -0.000007600 7 6 0.000013076 -0.000000172 0.000017134 8 1 0.000001888 -0.000005809 -0.000007474 9 1 0.000016592 -0.000002243 0.000012617 10 8 -0.000000024 -0.000001120 0.000078418 11 1 -0.000016672 -0.000001540 0.000012617 12 1 -0.000002132 -0.000005724 -0.000007474 13 1 -0.000006066 -0.000009211 -0.000011953 14 1 -0.000000095 -0.000004477 0.000005001 15 1 0.000005671 -0.000009459 -0.000011953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128230 RMS 0.000025421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078339 RMS 0.000013965 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 --- 0.00002 0.01255 0.01309 0.01736 0.01743 Eigenvalues --- 0.02034 0.02066 0.02684 0.02766 0.04419 Eigenvalues --- 0.05739 0.05826 0.10378 0.10942 0.11695 Eigenvalues --- 0.11766 0.12518 0.13536 0.14558 0.17390 Eigenvalues --- 0.18326 0.19177 0.19908 0.21240 0.29417 Eigenvalues --- 0.29910 0.31724 0.32800 0.32938 0.34055 Eigenvalues --- 0.34126 0.34677 0.34750 0.35129 0.37480 Eigenvalues --- 0.42294 0.42979 0.47509 0.54577 Angle between quadratic step and forces= 59.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028455 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.51D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85517 -0.00001 0.00000 -0.00006 -0.00006 2.85511 R2 2.06582 0.00001 0.00000 0.00005 0.00005 2.06587 R3 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07258 R4 2.06582 0.00001 0.00000 0.00005 0.00005 2.06587 R5 2.64559 -0.00001 0.00000 -0.00001 -0.00001 2.64558 R6 2.64559 -0.00001 0.00000 -0.00001 -0.00001 2.64558 R7 2.62645 -0.00002 0.00000 -0.00005 -0.00005 2.62640 R8 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R9 2.70184 -0.00002 0.00000 -0.00007 -0.00007 2.70177 R10 2.05343 -0.00001 0.00000 -0.00003 -0.00003 2.05339 R11 2.70184 -0.00002 0.00000 -0.00007 -0.00007 2.70177 R12 2.44534 0.00008 0.00000 0.00021 0.00021 2.44554 R13 2.62645 -0.00002 0.00000 -0.00005 -0.00005 2.62640 R14 2.05343 -0.00001 0.00000 -0.00003 -0.00003 2.05339 R15 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A1 1.94508 0.00001 0.00000 0.00009 0.00009 1.94517 A2 1.95990 -0.00001 0.00000 -0.00006 -0.00006 1.95983 A3 1.94508 0.00001 0.00000 0.00009 0.00009 1.94517 A4 1.86554 -0.00000 0.00000 -0.00001 -0.00001 1.86553 A5 1.87794 -0.00001 0.00000 -0.00011 -0.00011 1.87782 A6 1.86554 -0.00000 0.00000 -0.00001 -0.00001 1.86553 A7 2.12550 -0.00001 0.00000 -0.00005 -0.00005 2.12545 A8 2.12550 -0.00001 0.00000 -0.00005 -0.00005 2.12545 A9 2.03188 0.00001 0.00000 0.00009 0.00009 2.03197 A10 2.13398 -0.00000 0.00000 -0.00003 -0.00003 2.13395 A11 2.07671 -0.00001 0.00000 -0.00008 -0.00008 2.07663 A12 2.07249 0.00001 0.00000 0.00011 0.00011 2.07259 A13 2.13526 -0.00002 0.00000 -0.00011 -0.00011 2.13515 A14 2.08980 0.00003 0.00000 0.00024 0.00024 2.09005 A15 2.05811 -0.00001 0.00000 -0.00013 -0.00013 2.05798 A16 1.99599 0.00003 0.00000 0.00019 0.00019 1.99618 A17 2.14359 -0.00002 0.00000 -0.00010 -0.00010 2.14350 A18 2.14359 -0.00002 0.00000 -0.00010 -0.00010 2.14350 A19 2.13526 -0.00002 0.00000 -0.00011 -0.00011 2.13515 A20 2.05811 -0.00001 0.00000 -0.00013 -0.00013 2.05798 A21 2.08980 0.00003 0.00000 0.00024 0.00024 2.09005 A22 2.13398 -0.00000 0.00000 -0.00003 -0.00003 2.13395 A23 2.07671 -0.00001 0.00000 -0.00008 -0.00008 2.07663 A24 2.07249 0.00001 0.00000 0.00011 0.00011 2.07259 D1 2.63372 0.00000 0.00000 0.00017 0.00017 2.63390 D2 -0.53554 -0.00000 0.00000 -0.00020 -0.00020 -0.53574 D3 -1.55696 0.00000 0.00000 0.00019 0.00019 -1.55677 D4 1.55696 -0.00000 0.00000 -0.00019 -0.00019 1.55677 D5 0.53554 0.00000 0.00000 0.00020 0.00020 0.53574 D6 -2.63372 -0.00000 0.00000 -0.00017 -0.00017 -2.63390 D7 3.11038 -0.00001 0.00000 -0.00053 -0.00053 3.10984 D8 -0.03350 -0.00001 0.00000 -0.00055 -0.00055 -0.03405 D9 -0.00495 -0.00000 0.00000 -0.00018 -0.00018 -0.00513 D10 3.13436 -0.00000 0.00000 -0.00020 -0.00020 3.13417 D11 -3.11038 0.00001 0.00000 0.00053 0.00053 -3.10984 D12 0.03350 0.00001 0.00000 0.00055 0.00055 0.03405 D13 0.00495 0.00000 0.00000 0.00018 0.00018 0.00513 D14 -3.13436 0.00000 0.00000 0.00020 0.00020 -3.13417 D15 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D16 3.13637 -0.00000 0.00000 -0.00006 -0.00006 3.13632 D17 -3.13884 -0.00000 0.00000 0.00002 0.00002 -3.13882 D18 -0.00294 -0.00000 0.00000 -0.00004 -0.00004 -0.00298 D19 0.00393 0.00000 0.00000 0.00018 0.00018 0.00411 D20 3.14043 -0.00000 0.00000 0.00004 0.00004 3.14046 D21 -3.13206 0.00000 0.00000 0.00023 0.00023 -3.13183 D22 0.00443 -0.00000 0.00000 0.00009 0.00009 0.00452 D23 -0.00393 -0.00000 0.00000 -0.00018 -0.00018 -0.00411 D24 3.13206 -0.00000 0.00000 -0.00023 -0.00023 3.13183 D25 -3.14043 0.00000 0.00000 -0.00004 -0.00004 -3.14046 D26 -0.00443 0.00000 0.00000 -0.00009 -0.00009 -0.00452 D27 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D28 3.13884 0.00000 0.00000 -0.00002 -0.00002 3.13882 D29 -3.13637 0.00000 0.00000 0.00006 0.00006 -3.13632 D30 0.00294 0.00000 0.00000 0.00004 0.00004 0.00298 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-4.284178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3899 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4298 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4298 -DE/DX = 0.0 ! ! R12 R(5,10) 1.294 -DE/DX = 0.0001 ! ! R13 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.4448 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.2937 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.4448 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.8875 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.598 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.8875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7821 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7821 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.4181 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2683 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.9867 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7448 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.3413 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.737 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.9209 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.3616 -DE/DX = 0.0 ! ! A17 A(4,5,10) 122.8188 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.8188 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.3413 -DE/DX = 0.0 ! ! A20 A(5,6,9) 117.9209 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.737 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.2683 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9867 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.7448 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 150.9012 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -30.6845 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -89.2071 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 89.2071 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 30.6845 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -150.9012 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.2114 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -1.9194 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2835 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5857 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.2114 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.9194 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2835 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5857 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0273 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.7008 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.8422 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.1687 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.2252 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9332 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.454 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.254 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.2252 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.454 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9332 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.254 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.0273 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.8422 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.7008 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.1687 -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 0.398798D+01 0.101364D+02 0.338115D+02 x -0.241767D-02 -0.614511D-02 -0.204979D-01 y -0.114373D+00 -0.290708D+00 -0.969697D+00 z -0.398633D+01 -0.101323D+02 -0.337976D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.136986D+03 0.202992D+02 0.225860D+02 aniso 0.847967D+02 0.125656D+02 0.139811D+02 xx 0.141994D+03 0.210413D+02 0.234116D+02 yx -0.118864D+01 -0.176139D+00 -0.195981D+00 yy 0.857875D+02 0.127124D+02 0.141444D+02 zx 0.492047D-01 0.729138D-02 0.811276D-02 zy 0.232773D+01 0.344934D+00 0.383791D+00 zz 0.183177D+03 0.271441D+02 0.302018D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00018229 0.00862360 0.00276747 6 -0.00146802 0.06944799 -2.85175280 6 2.24674983 0.11555023 -4.24550794 6 2.26893054 0.10235078 -6.87183382 6 -0.00088540 0.04188568 -8.33615006 6 -2.27122892 0.00637895 -6.87183382 6 -2.24962580 0.02050392 -4.24550794 1 -4.04354947 -0.00338941 -3.24198282 1 -4.06240233 -0.02274693 -7.87553285 8 -0.00066624 0.03151775 -10.78146517 1 4.05973476 0.14894228 -7.87553285 1 4.04008073 0.16748583 -3.24198282 1 -1.68672877 0.91512184 0.77828660 1 0.04069010 -1.92493506 0.74797642 1 1.64655088 0.98558213 0.77828660 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.398798D+01 0.101364D+02 0.338115D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.398798D+01 0.101364D+02 0.338115D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.136986D+03 0.202992D+02 0.225860D+02 aniso 0.847967D+02 0.125656D+02 0.139811D+02 xx 0.141994D+03 0.210413D+02 0.234116D+02 yx 0.118977D+01 0.176306D+00 0.196167D+00 yy 0.857342D+02 0.127045D+02 0.141357D+02 zx 0.990873D-02 0.146832D-02 0.163373D-02 zy -0.468759D+00 -0.694630D-01 -0.772880D-01 zz 0.183230D+03 0.271520D+02 0.302106D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H7O1(1-)\ESSELMAN\16- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H7O(-1) para-cresolate Cs (water, 100)\\-1,1\C,-0.0 000973113,-0.0046035373,-0.0013329449\C,0.000138343,0.0065446261,1.509 5160181\C,1.1902911194,0.0033004707,2.2467343857\C,1.2028711296,0.0501 409377,3.6357468147\C,0.0022059686,0.1043582574,4.4101212339\C,-1.1996 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"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 20 minutes 38.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 18.6 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:45:10 2026.