Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199112/Gau-1593841.inp" -scrdir="/scratch/webmo-1704971/199112/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1593842. 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 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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; ----------------------------- C2H4O2 acetic acid enol (H2O) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 O 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 Variables: B1 1.33086 B2 1.07992 B3 1.07839 B4 1.36496 B5 0.96422 B6 1.34945 B7 0.96564 A1 120.85014 A2 119.98584 A3 126.38824 A4 109.5382 A5 123.3263 A6 108.44822 D1 180. D2 0. D3 0. D4 180. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 estimate D2E/DX2 ! ! R2 R(1,5) 1.365 estimate D2E/DX2 ! ! R3 R(1,7) 1.3494 estimate D2E/DX2 ! ! R4 R(2,3) 1.0799 estimate D2E/DX2 ! ! R5 R(2,4) 1.0784 estimate D2E/DX2 ! ! R6 R(5,6) 0.9642 estimate D2E/DX2 ! ! R7 R(7,8) 0.9656 estimate D2E/DX2 ! ! A1 A(2,1,5) 126.3882 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.3263 estimate D2E/DX2 ! ! A3 A(5,1,7) 110.2855 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8501 estimate D2E/DX2 ! ! A5 A(1,2,4) 119.9858 estimate D2E/DX2 ! ! A6 A(3,2,4) 119.164 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.5382 estimate D2E/DX2 ! ! A8 A(1,7,8) 108.4482 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(5,1,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 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 1.330862 3 1 0 0.927128 0.000000 1.884641 4 1 0 -0.934046 0.000000 1.869826 5 8 0 1.098816 0.000000 -0.809769 6 1 0 1.897496 0.000000 -0.269560 7 8 0 -1.127538 0.000000 -0.741395 8 1 0 -0.879598 0.000000 -1.674657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330862 0.000000 3 H 2.100343 1.079925 0.000000 4 H 2.090142 1.078390 1.861233 0.000000 5 O 1.364963 2.406179 2.699875 3.363445 0.000000 6 H 1.916547 2.482305 2.362667 3.548888 0.964218 7 O 1.349447 2.359150 3.334324 2.618380 2.227404 8 H 1.891605 3.131587 3.991599 3.544901 2.159202 6 7 8 6 H 0.000000 7 O 3.061610 0.000000 8 H 3.112322 0.965635 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H4O2)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.085254 0.000000 2 6 0 -0.381096 1.360385 0.000000 3 1 0 -1.427975 1.625490 0.000000 4 1 0 0.359503 2.144247 0.000000 5 8 0 -0.820923 -1.005254 0.000000 6 1 0 -1.740848 -0.716370 0.000000 7 8 0 1.292622 -0.302221 0.000000 8 1 0 1.322307 -1.267400 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0373094 10.1634766 5.2911923 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 96 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7577612395 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. 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 0.000000 0.085254 0.000000 2 C 2 1.9255 1.100 -0.381096 1.360385 0.000000 3 H 3 1.4430 1.100 -1.427975 1.625490 0.000000 4 H 4 1.4430 1.100 0.359503 2.144247 0.000000 5 O 5 1.7500 1.100 -0.820923 -1.005254 0.000000 6 H 6 1.4430 1.100 -1.740848 -0.716370 0.000000 7 O 7 1.7500 1.100 1.292622 -0.302221 0.000000 8 H 8 1.4430 1.100 1.322307 -1.267400 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 6.01D-05 NBF= 96 36 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 96 36 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58689905. 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= 1958592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 786 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 684 395. Error on total polarization charges = 0.01113 SCF Done: E(RB3LYP) = -229.133353979 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0036 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17473 -19.17081 -10.29645 -10.14972 -1.12160 Alpha occ. eigenvalues -- -1.04699 -0.76135 -0.63359 -0.58622 -0.49889 Alpha occ. eigenvalues -- -0.45387 -0.42960 -0.41421 -0.39383 -0.35293 Alpha occ. eigenvalues -- -0.23319 Alpha virt. eigenvalues -- -0.00381 0.02187 0.03139 0.03748 0.06032 Alpha virt. eigenvalues -- 0.07092 0.07798 0.10703 0.10753 0.13067 Alpha virt. eigenvalues -- 0.15802 0.17642 0.17888 0.18137 0.21123 Alpha virt. eigenvalues -- 0.21399 0.22504 0.25701 0.26339 0.29326 Alpha virt. eigenvalues -- 0.31334 0.33524 0.34999 0.38051 0.47818 Alpha virt. eigenvalues -- 0.51630 0.53024 0.53306 0.55032 0.58058 Alpha virt. eigenvalues -- 0.58624 0.60090 0.65532 0.68098 0.73419 Alpha virt. eigenvalues -- 0.73912 0.79050 0.80821 0.87457 0.88216 Alpha virt. eigenvalues -- 0.99004 1.00141 1.00253 1.03564 1.04674 Alpha virt. eigenvalues -- 1.08167 1.10703 1.11009 1.26164 1.26957 Alpha virt. eigenvalues -- 1.31999 1.36356 1.37114 1.41949 1.49992 Alpha virt. eigenvalues -- 1.54211 1.69907 1.71211 1.71419 1.72336 Alpha virt. eigenvalues -- 1.77250 1.82385 1.85342 2.01278 2.04270 Alpha virt. eigenvalues -- 2.11835 2.13929 2.19930 2.22796 2.23916 Alpha virt. eigenvalues -- 2.35970 2.44152 2.52005 2.52721 2.59410 Alpha virt. eigenvalues -- 2.66485 2.74784 2.78612 2.88101 2.88653 Alpha virt. eigenvalues -- 2.97071 3.02548 3.10472 3.16715 3.22957 Alpha virt. eigenvalues -- 3.32316 3.36868 3.43936 3.45663 3.57474 Alpha virt. eigenvalues -- 3.63689 3.66855 3.80948 3.84334 4.16840 Alpha virt. eigenvalues -- 4.65129 4.92553 4.98310 5.43926 5.45945 Alpha virt. eigenvalues -- 5.80465 6.00767 6.77784 6.78559 6.95375 Alpha virt. eigenvalues -- 6.96151 6.96846 7.00294 7.12128 7.24846 Alpha virt. eigenvalues -- 7.30638 7.39058 23.82375 24.14663 49.90425 Alpha virt. eigenvalues -- 49.96473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585586 0.529745 -0.060436 -0.036902 0.272114 0.004576 2 C 0.529745 5.193360 0.432296 0.407868 -0.104290 -0.004541 3 H -0.060436 0.432296 0.551329 -0.032437 -0.008713 0.002765 4 H -0.036902 0.407868 -0.032437 0.549690 0.007694 0.000059 5 O 0.272114 -0.104290 -0.008713 0.007694 8.089928 0.270489 6 H 0.004576 -0.004541 0.002765 0.000059 0.270489 0.406923 7 O 0.332023 -0.156062 0.007942 -0.005040 -0.062989 0.006505 8 H -0.028998 0.021555 -0.000566 0.000290 0.005212 0.001174 7 8 1 C 0.332023 -0.028998 2 C -0.156062 0.021555 3 H 0.007942 -0.000566 4 H -0.005040 0.000290 5 O -0.062989 0.005212 6 H 0.006505 0.001174 7 O 8.059072 0.288093 8 H 0.288093 0.385255 Mulliken charges: 1 1 C 0.402290 2 C -0.319932 3 H 0.107820 4 H 0.108777 5 O -0.469446 6 H 0.312049 7 O -0.469545 8 H 0.327985 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.402290 2 C -0.103334 5 O -0.157397 7 O -0.141560 Electronic spatial extent (au): = 251.5259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8111 Y= -1.2457 Z= 0.0000 Tot= 2.1981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0080 YY= -22.9951 ZZ= -26.8131 XY= -1.9852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2640 YY= 0.2769 ZZ= -3.5410 XY= -1.9852 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7656 YYY= -7.7278 ZZZ= 0.0000 XYY= 6.2788 XXY= -7.5705 XXZ= 0.0000 XZZ= 1.0264 YZZ= -4.9375 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6440 YYYY= -154.7621 ZZZZ= -29.8979 XXXY= 4.6606 XXXZ= 0.0000 YYYX= -0.5192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.0018 XXZZ= -28.1253 YYZZ= -36.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5638 N-N= 1.217577612395D+02 E-N=-7.815680882233D+02 KE= 2.283096516753D+02 Symmetry A' KE= 2.169739405235D+02 Symmetry A" KE= 1.133571115184D+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 0.004365773 0.000000000 -0.003903505 2 6 -0.000083185 -0.000000000 0.002467900 3 1 0.000018525 0.000000000 -0.000201040 4 1 -0.000705978 0.000000000 0.000272406 5 8 -0.004173940 0.000000000 0.001855184 6 1 0.002321744 0.000000000 0.000484576 7 8 -0.001161386 0.000000000 0.001075149 8 1 -0.000581552 0.000000000 -0.002050669 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365773 RMS 0.001762398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880897 RMS 0.001270290 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02155 0.02360 0.02679 0.03003 0.03003 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.36003 0.36190 0.51957 0.54279 Eigenvalues --- 0.54576 0.55139 0.59302 RFO step: Lambda=-1.04061604D-04 EMin= 2.15525845D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00720601 RMS(Int)= 0.00004307 Iteration 2 RMS(Cart)= 0.00004176 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51496 0.00254 0.00000 0.00428 0.00428 2.51924 R2 2.57941 -0.00288 0.00000 -0.00554 -0.00554 2.57386 R3 2.55009 0.00199 0.00000 0.00360 0.00360 2.55369 R4 2.04076 -0.00009 0.00000 -0.00025 -0.00025 2.04051 R5 2.03786 0.00075 0.00000 0.00208 0.00208 2.03994 R6 1.82211 0.00220 0.00000 0.00403 0.00403 1.82614 R7 1.82479 0.00184 0.00000 0.00339 0.00339 1.82817 A1 2.20589 0.00048 0.00000 0.00193 0.00193 2.20782 A2 2.15245 -0.00139 0.00000 -0.00557 -0.00557 2.14688 A3 1.92484 0.00091 0.00000 0.00364 0.00364 1.92848 A4 2.10923 -0.00016 0.00000 -0.00097 -0.00097 2.10826 A5 2.09415 -0.00005 0.00000 -0.00030 -0.00030 2.09384 A6 2.07980 0.00020 0.00000 0.00127 0.00127 2.08108 A7 1.91180 0.00163 0.00000 0.01018 0.01018 1.92198 A8 1.89278 0.00198 0.00000 0.01234 0.01234 1.90511 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.023033 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-5.205165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004177 0.000000 -0.000561 2 6 0 -0.000331 0.000000 1.332558 3 1 0 0.925343 0.000000 1.888503 4 1 0 -0.937310 0.000000 1.868621 5 8 0 1.101800 0.000000 -0.807002 6 1 0 1.906944 0.000000 -0.272609 7 8 0 -1.126578 0.000000 -0.740529 8 1 0 -0.891787 0.000000 -1.679032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333126 0.000000 3 H 2.101692 1.079790 0.000000 4 H 2.092902 1.079488 1.862760 0.000000 5 O 1.362029 2.406742 2.701274 3.364064 0.000000 6 H 1.922116 2.492840 2.373593 3.560147 0.966350 7 O 1.351355 2.359263 3.334995 2.616006 2.229369 8 H 1.902634 3.140759 4.003657 3.547945 2.175965 6 7 8 6 H 0.000000 7 O 3.069398 0.000000 8 H 3.132239 0.967427 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H4O2)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.083036 0.000000 2 6 0 -0.344025 1.371008 0.000000 3 1 0 -1.382815 1.665734 0.000000 4 1 0 0.420309 2.133300 0.000000 5 8 0 -0.848739 -0.982217 0.000000 6 1 0 -1.765555 -0.676797 0.000000 7 8 0 1.284834 -0.335725 0.000000 8 1 0 1.303455 -1.302973 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0062751 10.1625475 5.2837985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 96 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6624765924 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. 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 0.000000 0.083036 0.000000 2 C 2 1.9255 1.100 -0.344025 1.371008 0.000000 3 H 3 1.4430 1.100 -1.382815 1.665734 0.000000 4 H 4 1.4430 1.100 0.420309 2.133300 0.000000 5 O 5 1.7500 1.100 -0.848739 -0.982217 0.000000 6 H 6 1.4430 1.100 -1.765555 -0.676797 0.000000 7 O 7 1.7500 1.100 1.284834 -0.335725 0.000000 8 H 8 1.4430 1.100 1.303455 -1.302973 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 6.07D-05 NBF= 96 36 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 96 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199112/Gau-1593842.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999911 0.000000 0.000000 0.013315 Ang= 1.53 deg. Initial guess orbital symmetries: Occupied (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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=58689905. 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= 1953747. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 785 384. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 424 280. Error on total polarization charges = 0.01117 SCF Done: E(RB3LYP) = -229.133411652 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0037 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 0.002498862 -0.000000000 -0.001692034 2 6 -0.000585993 -0.000000000 0.000507503 3 1 0.000038597 -0.000000000 -0.000155415 4 1 -0.000001789 -0.000000000 -0.000125187 5 8 -0.001692000 0.000000000 0.000944752 6 1 -0.000040234 0.000000000 0.000077437 7 8 -0.000425283 0.000000000 0.000235376 8 1 0.000207840 0.000000000 0.000207569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498862 RMS 0.000759252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001999606 RMS 0.000473218 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.77D-05 DEPred=-5.21D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0045D-02 Trust test= 1.11D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02155 0.02360 0.02677 0.03003 0.03003 Eigenvalues --- 0.15452 0.16000 0.16000 0.18009 0.22550 Eigenvalues --- 0.25346 0.35985 0.36250 0.42607 0.54395 Eigenvalues --- 0.54907 0.57626 0.62413 RFO step: Lambda=-1.43835631D-05 EMin= 2.15525845D-02 Quartic linear search produced a step of 0.10053. Iteration 1 RMS(Cart)= 0.00161263 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51924 0.00023 0.00043 0.00058 0.00101 2.52025 R2 2.57386 -0.00200 -0.00056 -0.00443 -0.00499 2.56887 R3 2.55369 -0.00006 0.00036 0.00002 0.00038 2.55407 R4 2.04051 -0.00004 -0.00003 -0.00014 -0.00017 2.04034 R5 2.03994 -0.00006 0.00021 -0.00012 0.00009 2.04002 R6 1.82614 0.00000 0.00041 0.00015 0.00056 1.82670 R7 1.82817 -0.00016 0.00034 -0.00020 0.00015 1.82832 A1 2.20782 0.00054 0.00019 0.00245 0.00264 2.21047 A2 2.14688 -0.00069 -0.00056 -0.00321 -0.00377 2.14311 A3 1.92848 0.00014 0.00037 0.00076 0.00112 1.92961 A4 2.10826 -0.00015 -0.00010 -0.00103 -0.00113 2.10714 A5 2.09384 -0.00003 -0.00003 -0.00023 -0.00026 2.09358 A6 2.08108 0.00018 0.00013 0.00126 0.00139 2.08247 A7 1.92198 -0.00015 0.00102 -0.00072 0.00030 1.92228 A8 1.90511 -0.00045 0.00124 -0.00272 -0.00148 1.90363 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.004030 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-7.729352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006309 0.000000 -0.001148 2 6 0 -0.000447 0.000000 1.332496 3 1 0 0.924841 0.000000 1.888912 4 1 0 -0.938510 0.000000 1.866755 5 8 0 1.101031 0.000000 -0.807076 6 1 0 1.907094 0.000000 -0.273534 7 8 0 -1.126152 0.000000 -0.738868 8 1 0 -0.891908 0.000000 -1.677588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333661 0.000000 3 H 2.101434 1.079702 0.000000 4 H 2.093261 1.079534 1.863483 0.000000 5 O 1.359388 2.406455 2.701739 3.362900 0.000000 6 H 1.920203 2.493602 2.375078 3.560660 0.966646 7 O 1.351555 2.357491 3.333437 2.612371 2.228228 8 H 1.901905 3.139316 4.002561 3.544649 2.174764 6 7 8 6 H 0.000000 7 O 3.068733 0.000000 8 H 3.131418 0.967504 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H4O2)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.081754 0.000000 2 6 0 -0.316555 1.377302 0.000000 3 1 0 -1.349083 1.692965 0.000000 4 1 0 0.464122 2.122914 0.000000 5 8 0 -0.866850 -0.965389 0.000000 6 1 0 -1.778163 -0.643033 0.000000 7 8 0 1.277455 -0.359619 0.000000 8 1 0 1.277619 -1.327123 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0153599 10.1723393 5.2885392 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 96 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7123728483 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. 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 0.000000 0.081754 0.000000 2 C 2 1.9255 1.100 -0.316555 1.377302 0.000000 3 H 3 1.4430 1.100 -1.349083 1.692965 0.000000 4 H 4 1.4430 1.100 0.464122 2.122914 0.000000 5 O 5 1.7500 1.100 -0.866850 -0.965389 0.000000 6 H 6 1.4430 1.100 -1.778163 -0.643033 0.000000 7 O 7 1.7500 1.100 1.277455 -0.359619 0.000000 8 H 8 1.4430 1.100 1.277619 -1.327123 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 6.08D-05 NBF= 96 36 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 96 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199112/Gau-1593842.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999953 0.000000 -0.000000 0.009699 Ang= 1.11 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=58689905. 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= 1910412. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.05D-15 for 601 11. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 549 232. Error on total polarization charges = 0.01119 SCF Done: E(RB3LYP) = -229.133423813 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0037 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 0.000660623 -0.000000000 -0.000087527 2 6 -0.000197550 0.000000000 0.000065543 3 1 0.000068916 0.000000000 -0.000022160 4 1 0.000091108 -0.000000000 -0.000127100 5 8 -0.000177059 0.000000000 0.000363804 6 1 -0.000213542 0.000000000 -0.000100493 7 8 -0.000265803 -0.000000000 -0.000282779 8 1 0.000033306 0.000000000 0.000190712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660623 RMS 0.000196278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469020 RMS 0.000137452 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-05 DEPred=-7.73D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-03 DXNew= 5.0454D-01 2.2137D-02 Trust test= 1.57D+00 RLast= 7.38D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02155 0.02360 0.02677 0.03003 0.03003 Eigenvalues --- 0.14837 0.16000 0.16015 0.18537 0.21833 Eigenvalues --- 0.25306 0.36028 0.36409 0.37381 0.54390 Eigenvalues --- 0.56587 0.57942 0.62137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24013428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22798 -0.22798 Iteration 1 RMS(Cart)= 0.00042858 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52025 -0.00008 0.00023 -0.00020 0.00003 2.52028 R2 2.56887 -0.00047 -0.00114 -0.00033 -0.00147 2.56741 R3 2.55407 0.00025 0.00009 0.00060 0.00068 2.55475 R4 2.04034 0.00005 -0.00004 0.00019 0.00015 2.04050 R5 2.04002 -0.00015 0.00002 -0.00042 -0.00040 2.03962 R6 1.82670 -0.00024 0.00013 -0.00048 -0.00035 1.82635 R7 1.82832 -0.00018 0.00003 -0.00030 -0.00027 1.82805 A1 2.21047 0.00003 0.00060 -0.00031 0.00029 2.21076 A2 2.14311 -0.00003 -0.00086 0.00039 -0.00047 2.14264 A3 1.92961 0.00000 0.00026 -0.00008 0.00018 1.92978 A4 2.10714 -0.00004 -0.00026 -0.00013 -0.00039 2.10675 A5 2.09358 -0.00004 -0.00006 -0.00025 -0.00031 2.09327 A6 2.08247 0.00008 0.00032 0.00038 0.00070 2.08317 A7 1.92228 -0.00005 0.00007 -0.00009 -0.00003 1.92226 A8 1.90363 -0.00013 -0.00034 -0.00026 -0.00060 1.90303 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-6.200696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006680 0.000000 -0.001188 2 6 0 -0.000353 0.000000 1.332470 3 1 0 0.925106 0.000000 1.888761 4 1 0 -0.938510 0.000000 1.866137 5 8 0 1.100709 0.000000 -0.806749 6 1 0 1.906649 0.000000 -0.273357 7 8 0 -1.126277 0.000000 -0.738812 8 1 0 -0.891746 0.000000 -1.677313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333677 0.000000 3 H 2.101289 1.079784 0.000000 4 H 2.092914 1.079323 1.863753 0.000000 5 O 1.358613 2.405951 2.701224 3.361954 0.000000 6 H 1.919364 2.493058 2.374486 3.559827 0.966460 7 O 1.351917 2.357523 3.333513 2.611707 2.228022 8 H 1.901726 3.139009 4.002228 3.543758 2.174341 6 7 8 6 H 0.000000 7 O 3.068434 0.000000 8 H 3.130832 0.967362 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H4O2)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.081548 0.000000 2 6 0 -0.310629 1.378547 0.000000 3 1 0 -1.341904 1.698554 -0.000000 4 1 0 0.473530 2.120189 0.000000 5 8 0 -0.870830 -0.961276 -0.000000 6 1 0 -1.780571 -0.635059 -0.000000 7 8 0 1.275973 -0.365188 0.000000 8 1 0 1.271580 -1.332540 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0175808 10.1748711 5.2897355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 96 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7264173354 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. 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 0.000000 0.081548 0.000000 2 C 2 1.9255 1.100 -0.310629 1.378547 0.000000 3 H 3 1.4430 1.100 -1.341904 1.698554 0.000000 4 H 4 1.4430 1.100 0.473530 2.120189 0.000000 5 O 5 1.7500 1.100 -0.870830 -0.961276 -0.000000 6 H 6 1.4430 1.100 -1.780571 -0.635059 0.000000 7 O 7 1.7500 1.100 1.275973 -0.365188 0.000000 8 H 8 1.4430 1.100 1.271580 -1.332540 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 6.08D-05 NBF= 96 36 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 96 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199112/Gau-1593842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 0.002175 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=58689905. 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= 1910412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 328 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 406 231. Error on total polarization charges = 0.01119 SCF Done: E(RB3LYP) = -229.133425087 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0037 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 0.000067962 -0.000000000 0.000113432 2 6 -0.000030809 0.000000000 -0.000016712 3 1 0.000004025 -0.000000000 -0.000015270 4 1 -0.000001424 -0.000000000 -0.000013643 5 8 0.000059917 0.000000000 0.000000463 6 1 -0.000036801 -0.000000000 -0.000020861 7 8 -0.000085425 -0.000000000 -0.000082799 8 1 0.000022556 0.000000000 0.000035388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113432 RMS 0.000041052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082332 RMS 0.000027150 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-06 DEPred=-6.20D-07 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-03 DXNew= 5.0454D-01 6.3142D-03 Trust test= 2.06D+00 RLast= 2.10D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02155 0.02360 0.02677 0.03003 0.03003 Eigenvalues --- 0.13963 0.16000 0.16102 0.17902 0.22290 Eigenvalues --- 0.25208 0.36049 0.36364 0.39154 0.53650 Eigenvalues --- 0.54457 0.58456 0.61732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.33221371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16131 -0.18200 0.02069 Iteration 1 RMS(Cart)= 0.00012728 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52028 -0.00004 -0.00002 -0.00006 -0.00007 2.52021 R2 2.56741 0.00003 -0.00013 0.00017 0.00004 2.56744 R3 2.55475 0.00008 0.00010 0.00008 0.00018 2.55494 R4 2.04050 -0.00000 0.00003 -0.00003 -0.00000 2.04050 R5 2.03962 -0.00001 -0.00007 0.00004 -0.00003 2.03960 R6 1.82635 -0.00005 -0.00007 -0.00002 -0.00009 1.82625 R7 1.82805 -0.00003 -0.00005 -0.00002 -0.00007 1.82798 A1 2.21076 0.00001 -0.00001 0.00007 0.00007 2.21083 A2 2.14264 0.00001 0.00000 0.00002 0.00002 2.14266 A3 1.92978 -0.00002 0.00001 -0.00009 -0.00009 1.92969 A4 2.10675 -0.00002 -0.00004 -0.00013 -0.00017 2.10658 A5 2.09327 0.00000 -0.00004 0.00007 0.00003 2.09329 A6 2.08317 0.00002 0.00008 0.00006 0.00014 2.08331 A7 1.92226 0.00000 -0.00001 0.00005 0.00004 1.92229 A8 1.90303 -0.00005 -0.00007 -0.00023 -0.00030 1.90273 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.400792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3586 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3519 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0798 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0793 -DE/DX = 0.0 ! ! R6 R(5,6) 0.9665 -DE/DX = 0.0 ! ! R7 R(7,8) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.6673 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7644 -DE/DX = 0.0 ! ! A3 A(5,1,7) 110.5683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7078 -DE/DX = 0.0 ! ! A5 A(1,2,4) 119.9353 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.3569 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1372 -DE/DX = 0.0 ! ! A8 A(1,7,8) 109.0357 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006680 0.000000 -0.001188 2 6 0 -0.000353 0.000000 1.332470 3 1 0 0.925106 -0.000000 1.888761 4 1 0 -0.938510 0.000000 1.866137 5 8 0 1.100709 -0.000000 -0.806749 6 1 0 1.906649 -0.000000 -0.273357 7 8 0 -1.126277 0.000000 -0.738812 8 1 0 -0.891746 0.000000 -1.677313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333677 0.000000 3 H 2.101289 1.079784 0.000000 4 H 2.092914 1.079323 1.863753 0.000000 5 O 1.358613 2.405951 2.701224 3.361954 0.000000 6 H 1.919364 2.493058 2.374486 3.559827 0.966460 7 O 1.351917 2.357523 3.333513 2.611707 2.228022 8 H 1.901726 3.139009 4.002228 3.543758 2.174341 6 7 8 6 H 0.000000 7 O 3.068434 0.000000 8 H 3.130832 0.967362 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H4O2)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.081548 0.000000 2 6 0 -0.310629 1.378547 0.000000 3 1 0 -1.341904 1.698554 -0.000000 4 1 0 0.473530 2.120189 0.000000 5 8 0 -0.870830 -0.961276 -0.000000 6 1 0 -1.780571 -0.635059 -0.000000 7 8 0 1.275973 -0.365188 0.000000 8 1 0 1.271580 -1.332540 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0175808 10.1748711 5.2897355 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17552 -19.17030 -10.29669 -10.14951 -1.12150 Alpha occ. eigenvalues -- -1.04702 -0.76032 -0.63509 -0.58602 -0.49853 Alpha occ. eigenvalues -- -0.45414 -0.42831 -0.41355 -0.39362 -0.35309 Alpha occ. eigenvalues -- -0.23227 Alpha virt. eigenvalues -- -0.00398 0.02182 0.03113 0.03728 0.06037 Alpha virt. eigenvalues -- 0.07088 0.07792 0.10693 0.10742 0.13056 Alpha virt. eigenvalues -- 0.15813 0.17713 0.17881 0.18095 0.21224 Alpha virt. eigenvalues -- 0.21318 0.22567 0.25706 0.26305 0.29264 Alpha virt. eigenvalues -- 0.31297 0.33597 0.35081 0.38059 0.47744 Alpha virt. eigenvalues -- 0.51581 0.53076 0.53365 0.55060 0.58098 Alpha virt. eigenvalues -- 0.58648 0.60138 0.65412 0.68171 0.73358 Alpha virt. eigenvalues -- 0.73882 0.78867 0.80777 0.87499 0.88298 Alpha virt. eigenvalues -- 0.99136 1.00032 1.00179 1.03632 1.04768 Alpha virt. eigenvalues -- 1.08195 1.10730 1.11024 1.26160 1.26958 Alpha virt. eigenvalues -- 1.31928 1.36088 1.37094 1.42074 1.50016 Alpha virt. eigenvalues -- 1.54182 1.69610 1.71097 1.71275 1.72423 Alpha virt. eigenvalues -- 1.77351 1.82139 1.85430 2.01260 2.04077 Alpha virt. eigenvalues -- 2.11657 2.13911 2.19985 2.22865 2.23950 Alpha virt. eigenvalues -- 2.36302 2.44078 2.51794 2.52927 2.58996 Alpha virt. eigenvalues -- 2.66173 2.74772 2.78540 2.87826 2.88631 Alpha virt. eigenvalues -- 2.96812 3.02756 3.10836 3.16627 3.23065 Alpha virt. eigenvalues -- 3.32088 3.36838 3.44174 3.45803 3.57387 Alpha virt. eigenvalues -- 3.63347 3.66778 3.80640 3.84400 4.16586 Alpha virt. eigenvalues -- 4.64816 4.92545 4.98308 5.43204 5.45506 Alpha virt. eigenvalues -- 5.80606 6.01133 6.77729 6.78584 6.95366 Alpha virt. eigenvalues -- 6.96378 6.96828 7.00509 7.12470 7.24779 Alpha virt. eigenvalues -- 7.30615 7.39273 23.82580 24.13995 49.90352 Alpha virt. eigenvalues -- 49.96380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585235 0.529633 -0.061144 -0.036894 0.272180 0.004268 2 C 0.529633 5.195970 0.432774 0.408034 -0.102857 -0.004756 3 H -0.061144 0.432774 0.551689 -0.032373 -0.008387 0.002649 4 H -0.036894 0.408034 -0.032373 0.549637 0.007600 0.000073 5 O 0.272180 -0.102857 -0.008387 0.007600 8.084793 0.270931 6 H 0.004268 -0.004756 0.002649 0.000073 0.270931 0.405475 7 O 0.332252 -0.157114 0.007976 -0.005042 -0.062860 0.006479 8 H -0.028665 0.020977 -0.000565 0.000316 0.005471 0.001156 7 8 1 C 0.332252 -0.028665 2 C -0.157114 0.020977 3 H 0.007976 -0.000565 4 H -0.005042 0.000316 5 O -0.062860 0.005471 6 H 0.006479 0.001156 7 O 8.061627 0.287991 8 H 0.287991 0.385368 Mulliken charges: 1 1 C 0.403134 2 C -0.322662 3 H 0.107381 4 H 0.108649 5 O -0.466871 6 H 0.313726 7 O -0.471309 8 H 0.327952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.403134 2 C -0.106631 5 O -0.153146 7 O -0.143357 Electronic spatial extent (au): = 251.6337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8933 Y= -1.2265 Z= 0.0000 Tot= 2.2559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1012 YY= -22.8110 ZZ= -26.8350 XY= -2.1022 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1478 YY= 0.4381 ZZ= -3.5859 XY= -2.1022 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8717 YYY= -8.9092 ZZZ= 0.0000 XYY= 6.5755 XXY= -6.5102 XXZ= 0.0000 XZZ= 0.7560 YZZ= -5.0443 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.3451 YYYY= -154.7547 ZZZZ= -29.9951 XXXY= 4.3557 XXXZ= -0.0000 YYYX= -2.5295 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -38.4064 XXZZ= -27.9396 YYZZ= -36.7789 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.1380 N-N= 1.217264173354D+02 E-N=-7.815017439575D+02 KE= 2.282974159731D+02 Symmetry A' KE= 2.169651693530D+02 Symmetry A" KE= 1.133224662012D+01 B after Tr= -0.003125 -0.000000 -0.002425 Rot= 1.000000 0.000000 -0.000153 -0.000000 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 O,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 Variables: B1=1.33367738 B2=1.07978404 B3=1.07932296 B4=1.35861296 B5=0.96646028 B6=1.35191687 B7=0.96736171 A1=120.7077998 A2=119.9353463 A3=126.66725866 A4=110.1372491 A5=122.76442612 A6=109.03574319 D1=180. D2=0. D3=0. D4=180. D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\01-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom =Connectivity\\C2H4O2 acetic acid enol (H2O)\\0,1\C,0.0066796294,0.,-0 .0011883349\C,-0.0003532203,0.,1.3324704988\H,0.9251058774,0.,1.888760 9165\H,-0.9385099048,0.,1.8661371362\O,1.1007093699,0.,-0.806749077\H, 1.9066489563,0.,-0.2733572394\O,-1.1262770805,0.,-0.7388117557\H,-0.89 17462244,0.,-1.6773126673\\Version=ES64L-G16RevC.01\State=1-A'\HF=-229 .1334251\RMSD=6.194e-09\RMSF=4.105e-05\Dipole=0.8383347,0.,-0.2913579\ Quadrupole=1.5035039,-2.6660261,1.1625222,0.,1.851561,0.\PG=CS [SG(C2H 4O2)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 11:58:46 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199112/Gau-1593842.chk" ----------------------------- C2H4O2 acetic acid enol (H2O) ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0066796294,0.,-0.0011883349 C,0,-0.0003532203,0.,1.3324704988 H,0,0.9251058774,0.,1.8887609165 H,0,-0.9385099048,0.,1.8661371362 O,0,1.1007093699,0.,-0.806749077 H,0,1.9066489563,0.,-0.2733572394 O,0,-1.1262770805,0.,-0.7388117557 H,0,-0.8917462244,0.,-1.6773126673 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3586 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3519 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0798 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0793 calculate D2E/DX2 analytically ! ! R6 R(5,6) 0.9665 calculate D2E/DX2 analytically ! ! R7 R(7,8) 0.9674 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 126.6673 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7644 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 110.5683 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7078 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 119.9353 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 119.3569 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1372 calculate D2E/DX2 analytically ! ! A8 A(1,7,8) 109.0357 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006680 0.000000 -0.001188 2 6 0 -0.000353 0.000000 1.332470 3 1 0 0.925106 -0.000000 1.888761 4 1 0 -0.938510 0.000000 1.866137 5 8 0 1.100709 -0.000000 -0.806749 6 1 0 1.906649 -0.000000 -0.273357 7 8 0 -1.126277 0.000000 -0.738812 8 1 0 -0.891746 0.000000 -1.677313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333677 0.000000 3 H 2.101289 1.079784 0.000000 4 H 2.092914 1.079323 1.863753 0.000000 5 O 1.358613 2.405951 2.701224 3.361954 0.000000 6 H 1.919364 2.493058 2.374486 3.559827 0.966460 7 O 1.351917 2.357523 3.333513 2.611707 2.228022 8 H 1.901726 3.139009 4.002228 3.543758 2.174341 6 7 8 6 H 0.000000 7 O 3.068434 0.000000 8 H 3.130832 0.967362 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H4O2)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.081548 -0.000000 2 6 0 -0.310629 1.378547 -0.000000 3 1 0 -1.341904 1.698554 0.000000 4 1 0 0.473530 2.120189 -0.000000 5 8 0 -0.870830 -0.961276 0.000000 6 1 0 -1.780571 -0.635059 0.000000 7 8 0 1.275973 -0.365188 -0.000000 8 1 0 1.271580 -1.332540 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0175808 10.1748711 5.2897355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 96 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7264173354 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. 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 0.000000 0.081548 0.000000 2 C 2 1.9255 1.100 -0.310629 1.378547 0.000000 3 H 3 1.4430 1.100 -1.341904 1.698554 0.000000 4 H 4 1.4430 1.100 0.473530 2.120189 -0.000000 5 O 5 1.7500 1.100 -0.870830 -0.961276 0.000000 6 H 6 1.4430 1.100 -1.780571 -0.635059 0.000000 7 O 7 1.7500 1.100 1.275973 -0.365188 -0.000000 8 H 8 1.4430 1.100 1.271580 -1.332540 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 6.08D-05 NBF= 96 36 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 96 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199112/Gau-1593842.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58689905. 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= 1910412. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 328 303. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 554 92. Error on total polarization charges = 0.01119 SCF Done: E(RB3LYP) = -229.133425087 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.32752181D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=58693626. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.87D-15 3.70D-09 XBig12= 4.22D+01 4.80D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.87D-15 3.70D-09 XBig12= 6.86D+00 7.15D-01. 24 vectors produced by pass 2 Test12= 6.87D-15 3.70D-09 XBig12= 8.08D-02 6.98D-02. 24 vectors produced by pass 3 Test12= 6.87D-15 3.70D-09 XBig12= 2.02D-04 3.16D-03. 24 vectors produced by pass 4 Test12= 6.87D-15 3.70D-09 XBig12= 3.52D-07 1.52D-04. 21 vectors produced by pass 5 Test12= 6.87D-15 3.70D-09 XBig12= 5.27D-10 3.82D-06. 4 vectors produced by pass 6 Test12= 6.87D-15 3.70D-09 XBig12= 6.01D-13 1.12D-07. 1 vectors produced by pass 7 Test12= 6.87D-15 3.70D-09 XBig12= 8.42D-16 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 146 with 27 vectors. Isotropic polarizability for W= 0.000000 44.50 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17552 -19.17030 -10.29669 -10.14951 -1.12150 Alpha occ. eigenvalues -- -1.04702 -0.76032 -0.63509 -0.58602 -0.49853 Alpha occ. eigenvalues -- -0.45414 -0.42831 -0.41355 -0.39362 -0.35309 Alpha occ. eigenvalues -- -0.23227 Alpha virt. eigenvalues -- -0.00398 0.02182 0.03113 0.03728 0.06037 Alpha virt. eigenvalues -- 0.07088 0.07792 0.10693 0.10742 0.13056 Alpha virt. eigenvalues -- 0.15813 0.17713 0.17881 0.18095 0.21224 Alpha virt. eigenvalues -- 0.21318 0.22567 0.25706 0.26305 0.29264 Alpha virt. eigenvalues -- 0.31297 0.33597 0.35081 0.38059 0.47744 Alpha virt. eigenvalues -- 0.51581 0.53076 0.53365 0.55060 0.58098 Alpha virt. eigenvalues -- 0.58648 0.60138 0.65412 0.68171 0.73358 Alpha virt. eigenvalues -- 0.73882 0.78867 0.80777 0.87499 0.88298 Alpha virt. eigenvalues -- 0.99136 1.00032 1.00179 1.03632 1.04768 Alpha virt. eigenvalues -- 1.08195 1.10730 1.11024 1.26160 1.26958 Alpha virt. eigenvalues -- 1.31928 1.36088 1.37094 1.42074 1.50016 Alpha virt. eigenvalues -- 1.54182 1.69610 1.71097 1.71275 1.72423 Alpha virt. eigenvalues -- 1.77351 1.82139 1.85430 2.01260 2.04077 Alpha virt. eigenvalues -- 2.11657 2.13911 2.19985 2.22865 2.23950 Alpha virt. eigenvalues -- 2.36302 2.44078 2.51794 2.52927 2.58996 Alpha virt. eigenvalues -- 2.66173 2.74772 2.78540 2.87826 2.88631 Alpha virt. eigenvalues -- 2.96812 3.02756 3.10836 3.16627 3.23065 Alpha virt. eigenvalues -- 3.32088 3.36838 3.44174 3.45803 3.57387 Alpha virt. eigenvalues -- 3.63347 3.66778 3.80640 3.84400 4.16586 Alpha virt. eigenvalues -- 4.64816 4.92545 4.98308 5.43204 5.45506 Alpha virt. eigenvalues -- 5.80606 6.01133 6.77729 6.78584 6.95366 Alpha virt. eigenvalues -- 6.96378 6.96828 7.00509 7.12470 7.24779 Alpha virt. eigenvalues -- 7.30615 7.39273 23.82580 24.13995 49.90352 Alpha virt. eigenvalues -- 49.96380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585236 0.529633 -0.061144 -0.036894 0.272180 0.004268 2 C 0.529633 5.195970 0.432774 0.408034 -0.102857 -0.004756 3 H -0.061144 0.432774 0.551689 -0.032373 -0.008387 0.002649 4 H -0.036894 0.408034 -0.032373 0.549637 0.007600 0.000073 5 O 0.272180 -0.102857 -0.008387 0.007600 8.084793 0.270931 6 H 0.004268 -0.004756 0.002649 0.000073 0.270931 0.405475 7 O 0.332252 -0.157114 0.007976 -0.005042 -0.062860 0.006479 8 H -0.028665 0.020977 -0.000565 0.000316 0.005471 0.001156 7 8 1 C 0.332252 -0.028665 2 C -0.157114 0.020977 3 H 0.007976 -0.000565 4 H -0.005042 0.000316 5 O -0.062860 0.005471 6 H 0.006479 0.001156 7 O 8.061627 0.287991 8 H 0.287991 0.385368 Mulliken charges: 1 1 C 0.403134 2 C -0.322662 3 H 0.107381 4 H 0.108649 5 O -0.466871 6 H 0.313726 7 O -0.471309 8 H 0.327952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.403134 2 C -0.106631 5 O -0.153146 7 O -0.143357 APT charges: 1 1 C 1.463356 2 C -0.628942 3 H 0.087544 4 H 0.091969 5 O -0.880672 6 H 0.357552 7 O -0.883701 8 H 0.392892 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.463356 2 C -0.449429 5 O -0.523119 7 O -0.490808 Electronic spatial extent (au): = 251.6337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8933 Y= -1.2265 Z= 0.0000 Tot= 2.2559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1012 YY= -22.8110 ZZ= -26.8350 XY= -2.1022 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1478 YY= 0.4381 ZZ= -3.5859 XY= -2.1022 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8717 YYY= -8.9092 ZZZ= -0.0000 XYY= 6.5755 XXY= -6.5102 XXZ= 0.0000 XZZ= 0.7560 YZZ= -5.0443 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.3451 YYYY= -154.7547 ZZZZ= -29.9951 XXXY= 4.3557 XXXZ= 0.0000 YYYX= -2.5295 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.4064 XXZZ= -27.9396 YYZZ= -36.7789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1381 N-N= 1.217264173354D+02 E-N=-7.815017416050D+02 KE= 2.282974144693D+02 Symmetry A' KE= 2.169651683230D+02 Symmetry A" KE= 1.133224614632D+01 Exact polarizability: 41.955 -4.536 58.269 -0.000 -0.000 33.267 Approx polarizability: 46.223 -5.673 66.160 -0.000 -0.000 35.160 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 --- -24.2426 -0.0013 -0.0013 -0.0012 16.0698 25.9935 Low frequencies --- 141.0144 360.3425 460.6353 Diagonal vibrational polarizability: 14.0356952 12.6411717 421.9340987 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 -- 140.6377 360.3147 460.6068 Red. masses -- 1.0903 1.1175 2.2811 Frc consts -- 0.0127 0.0855 0.2851 IR Inten -- 299.1911 24.1618 5.9500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.13 0.03 -0.00 2 6 0.00 0.00 0.02 0.00 -0.00 -0.03 -0.17 -0.04 -0.00 3 1 0.00 0.00 -0.18 0.00 0.00 -0.05 -0.32 -0.52 -0.00 4 1 0.00 -0.00 0.18 0.00 -0.00 0.04 -0.53 0.33 0.00 5 8 0.00 0.00 -0.05 -0.00 -0.00 -0.05 0.00 0.15 -0.00 6 1 0.00 -0.00 0.48 -0.00 -0.00 0.86 0.06 0.32 0.00 7 8 -0.00 -0.00 -0.06 0.00 0.00 0.06 0.08 -0.14 0.00 8 1 -0.00 0.00 0.83 0.00 0.00 -0.49 -0.10 -0.14 -0.00 4 5 6 A' A" A" Frequencies -- 531.1787 653.4010 684.6986 Red. masses -- 3.7782 2.6363 1.0857 Frc consts -- 0.6281 0.6631 0.2999 IR Inten -- 34.8339 36.8318 24.2613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 -0.00 0.00 0.00 0.36 0.00 -0.00 0.04 2 6 -0.04 0.19 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 3 1 -0.05 0.19 0.00 -0.00 0.00 -0.75 -0.00 -0.00 0.69 4 1 -0.05 0.20 0.00 -0.00 0.00 -0.49 -0.00 0.00 -0.68 5 8 0.26 -0.06 -0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.06 6 1 0.11 -0.51 0.00 0.00 -0.00 -0.08 0.00 0.00 0.11 7 8 -0.17 -0.19 0.00 -0.00 -0.00 -0.09 0.00 -0.00 0.02 8 1 -0.65 -0.19 -0.00 -0.00 -0.00 -0.21 0.00 -0.00 0.20 7 8 9 A" A' A' Frequencies -- 732.0858 929.2046 975.3215 Red. masses -- 1.7936 5.5240 1.7562 Frc consts -- 0.5664 2.8101 0.9843 IR Inten -- 122.1301 98.2430 50.4032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.17 0.00 0.13 0.00 -0.06 0.00 -0.00 2 6 0.00 -0.00 -0.20 -0.02 0.31 -0.00 -0.18 -0.01 0.00 3 1 0.00 0.00 0.58 -0.07 0.21 0.00 0.05 0.71 -0.00 4 1 0.00 -0.00 0.77 -0.26 0.59 0.00 0.34 -0.56 -0.00 5 8 -0.00 0.00 -0.02 -0.24 -0.26 -0.00 0.03 0.06 -0.00 6 1 0.00 0.00 -0.07 -0.28 -0.34 0.00 0.04 0.07 0.00 7 8 0.00 0.00 -0.03 0.29 -0.09 -0.00 0.12 -0.06 -0.00 8 1 0.00 0.00 -0.02 0.04 -0.10 0.00 -0.04 -0.06 0.00 10 11 12 A' A' A' Frequencies -- 1171.5893 1231.1236 1386.5713 Red. masses -- 1.6132 1.2939 2.3079 Frc consts -- 1.3047 1.1555 2.6143 IR Inten -- 277.1143 145.8646 255.5727 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.00 -0.03 -0.07 0.00 0.28 0.09 -0.00 2 6 -0.04 0.02 -0.00 -0.02 0.09 -0.00 -0.08 -0.01 -0.00 3 1 0.03 0.23 0.00 0.01 0.22 0.00 -0.05 0.05 0.00 4 1 0.04 -0.06 0.00 -0.13 0.21 0.00 0.26 -0.35 0.00 5 8 -0.02 -0.13 -0.00 0.04 -0.00 0.00 -0.07 -0.00 0.00 6 1 0.31 0.83 0.00 0.14 0.28 -0.00 -0.27 -0.61 -0.00 7 8 -0.06 0.03 0.00 -0.06 -0.06 0.00 -0.10 -0.01 -0.00 8 1 -0.32 0.03 0.00 0.88 -0.04 -0.00 0.50 0.00 0.00 13 14 15 A' A' A' Frequencies -- 1442.5209 1710.6229 3173.3044 Red. masses -- 1.1973 5.1311 1.0584 Frc consts -- 1.4679 8.8464 6.2795 IR Inten -- 12.6780 626.6243 3.8640 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.00 -0.14 0.48 0.00 0.00 -0.01 -0.00 2 6 0.01 -0.08 0.00 0.08 -0.33 0.00 -0.02 0.06 -0.00 3 1 0.24 0.67 -0.00 0.30 0.20 0.00 0.70 -0.21 0.00 4 1 -0.46 0.42 0.00 -0.36 0.06 -0.00 -0.50 -0.47 0.00 5 8 -0.01 0.03 0.00 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 6 1 -0.09 -0.23 -0.00 0.10 0.25 0.00 -0.00 -0.00 -0.00 7 8 -0.01 0.02 -0.00 0.01 -0.07 -0.00 0.00 0.00 0.00 8 1 -0.17 0.02 0.00 0.54 -0.04 0.00 -0.00 -0.00 -0.00 16 17 18 A' A' A' Frequencies -- 3265.5740 3790.9010 3802.5926 Red. masses -- 1.1193 1.0657 1.0659 Frc consts -- 7.0329 9.0237 9.0807 IR Inten -- 2.5849 177.2852 126.7572 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 -0.10 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.65 -0.21 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.52 0.51 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.06 0.02 0.00 6 1 0.00 0.00 0.00 0.16 -0.06 -0.00 0.93 -0.32 -0.00 7 8 0.00 -0.00 -0.00 0.00 -0.06 0.00 0.00 0.01 0.00 8 1 0.00 -0.00 0.00 -0.02 0.98 -0.00 0.00 -0.17 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 163.805579 177.372390 341.177969 X -0.277856 0.960623 0.000000 Y 0.960623 0.277856 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.52876 0.48832 0.25387 Rotational constants (GHZ): 11.01758 10.17487 5.28974 Zero-point vibrational energy 158159.8 (Joules/Mol) 37.80109 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.35 518.41 662.71 764.25 940.10 (Kelvin) 985.13 1053.31 1336.92 1403.27 1685.66 1771.31 1994.97 2075.47 2461.20 4565.68 4698.43 5454.26 5471.08 Zero-point correction= 0.060240 (Hartree/Particle) Thermal correction to Energy= 0.065030 Thermal correction to Enthalpy= 0.065974 Thermal correction to Gibbs Free Energy= 0.033389 Sum of electronic and zero-point Energies= -229.073185 Sum of electronic and thermal Energies= -229.068395 Sum of electronic and thermal Enthalpies= -229.067451 Sum of electronic and thermal Free Energies= -229.100036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.807 16.009 68.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.809 Vibrational 39.029 10.048 6.575 Vibration 1 0.615 1.913 2.795 Vibration 2 0.735 1.554 1.121 Vibration 3 0.818 1.337 0.764 Vibration 4 0.886 1.181 0.585 Q Log10(Q) Ln(Q) Total Bot 0.438640D-15 -15.357892 -35.362853 Total V=0 0.224132D+13 12.350503 28.438085 Vib (Bot) 0.673371D-27 -27.171745 -62.565256 Vib (Bot) 1 0.144556D+01 0.160037 0.368498 Vib (Bot) 2 0.508589D+00 -0.293633 -0.676116 Vib (Bot) 3 0.369084D+00 -0.432875 -0.996732 Vib (Bot) 4 0.300752D+00 -0.521792 -1.201469 Vib (V=0) 0.344072D+01 0.536650 1.235682 Vib (V=0) 1 0.202959D+01 0.307409 0.707834 Vib (V=0) 2 0.121321D+01 0.083934 0.193266 Vib (V=0) 3 0.112147D+01 0.049787 0.114639 Vib (V=0) 4 0.108348D+01 0.034822 0.080180 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.356405D+05 4.551943 10.481237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067856 -0.000000000 0.000113433 2 6 -0.000030803 0.000000000 -0.000016669 3 1 0.000004026 -0.000000000 -0.000015271 4 1 -0.000001405 0.000000000 -0.000013657 5 8 0.000059985 0.000000000 0.000000424 6 1 -0.000036791 -0.000000000 -0.000020861 7 8 -0.000085436 0.000000000 -0.000082800 8 1 0.000022568 0.000000000 0.000035402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113433 RMS 0.000041049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082324 RMS 0.000027153 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 --- 0.00101 0.00657 0.02176 0.02646 0.04609 Eigenvalues --- 0.09778 0.10610 0.15377 0.16871 0.19305 Eigenvalues --- 0.27502 0.36496 0.36747 0.40962 0.45567 Eigenvalues --- 0.51905 0.52315 0.61169 Angle between quadratic step and forces= 29.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015023 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.05D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52028 -0.00004 0.00000 -0.00010 -0.00010 2.52018 R2 2.56741 0.00003 0.00000 0.00008 0.00008 2.56748 R3 2.55475 0.00008 0.00000 0.00027 0.00027 2.55502 R4 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R5 2.03962 -0.00001 0.00000 -0.00003 -0.00003 2.03959 R6 1.82635 -0.00005 0.00000 -0.00009 -0.00009 1.82626 R7 1.82805 -0.00003 0.00000 -0.00006 -0.00006 1.82799 A1 2.21076 0.00001 0.00000 0.00009 0.00009 2.21086 A2 2.14264 0.00001 0.00000 0.00005 0.00005 2.14269 A3 1.92978 -0.00002 0.00000 -0.00014 -0.00014 1.92964 A4 2.10675 -0.00002 0.00000 -0.00020 -0.00020 2.10654 A5 2.09327 0.00000 0.00000 0.00003 0.00003 2.09330 A6 2.08317 0.00002 0.00000 0.00017 0.00017 2.08334 A7 1.92226 0.00000 0.00000 0.00003 0.00003 1.92229 A8 1.90303 -0.00005 0.00000 -0.00033 -0.00033 1.90270 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.174964D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3586 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3519 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0798 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0793 -DE/DX = 0.0 ! ! R6 R(5,6) 0.9665 -DE/DX = 0.0 ! ! R7 R(7,8) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.6673 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7644 -DE/DX = 0.0 ! ! A3 A(5,1,7) 110.5683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7078 -DE/DX = 0.0 ! ! A5 A(1,2,4) 119.9353 -DE/DX = 0.0 ! ! A6 A(3,2,4) 119.3569 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1372 -DE/DX = 0.0 ! ! A8 A(1,7,8) 109.0357 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.887521D+00 0.225585D+01 0.752472D+01 x 0.838334D+00 0.213083D+01 0.710769D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.291358D+00 -0.740557D+00 -0.247023D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.444971D+02 0.659379D+01 0.733658D+01 aniso 0.233469D+02 0.345966D+01 0.384939D+01 xx 0.407820D+02 0.604327D+01 0.672404D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.332673D+02 0.492970D+01 0.548503D+01 zx 0.250199D+00 0.370757D-01 0.412523D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.594420D+02 0.880839D+01 0.980066D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00202263 -0.00000000 0.01266032 6 2.37823635 0.00000000 -0.82724725 1 3.94533445 0.00000000 0.47959165 1 2.74883090 0.00000000 -2.83292144 8 -0.75720397 -0.00000000 2.46524072 1 0.69487463 0.00000000 3.57294314 8 -2.01747834 -0.00000000 -1.55206867 1 -3.54720489 -0.00000000 -0.55121967 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.887521D+00 0.225585D+01 0.752472D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.887521D+00 0.225585D+01 0.752472D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.444971D+02 0.659379D+01 0.733658D+01 aniso 0.233469D+02 0.345966D+01 0.384939D+01 xx 0.575862D+02 0.853339D+01 0.949468D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.332673D+02 0.492970D+01 0.548503D+01 zx -0.558998D+01 -0.828350D+00 -0.921664D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.426378D+02 0.631827D+01 0.703003D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\01-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H4O2 acetic acid enol (H2O)\\0,1\C,0.0066796294,0.,-0. 0011883349\C,-0.0003532203,0.,1.3324704988\H,0.9251058774,0.,1.8887609 165\H,-0.9385099048,0.,1.8661371362\O,1.1007093699,0.,-0.806749077\H,1 .9066489563,0.,-0.2733572394\O,-1.1262770805,0.,-0.7388117557\H,-0.891 7462244,0.,-1.6773126673\\Version=ES64L-G16RevC.01\State=1-A'\HF=-229. 1334251\RMSD=2.149e-09\RMSF=4.105e-05\ZeroPoint=0.0602399\Thermal=0.06 50299\ETot=-229.0683951\HTot=-229.067451\GTot=-229.100036\Dipole=0.838 3341,0.,-0.2913576\DipoleDeriv=1.7472346,0.,0.0984106,0.,0.123879,0.,0 .0189863,0.,2.5189559,-0.1699788,0.,0.0043511,0.,-0.6646616,0.,0.01710 68,0.,-1.0521848,-0.0539715,0.,-0.0550213,0.,0.2485222,0.,-0.0134612,0 .,0.0680816,-0.03184,0.,0.0621921,0.,0.2491119,0.,0.0304943,0.,0.05863 38,-1.2313865,0.,0.7695061,0.,-0.3848828,0.,0.4473774,0.,-1.0257452,0. 4091075,0.,-0.0923894,0.,0.4138144,0.,-0.0679673,0.,0.2497352,-1.00931 11,0.,-0.8451572,0.,-0.4046511,0.,-0.5009034,0.,-1.2371396,0.3401458,0 .,0.0581079,0.,0.4188681,0.,0.068367,0.,0.419663\Polar=40.7820015,0.,3 3.2672548,0.2501994,0.,59.4419892\Quadrupole=1.5035051,-2.6660271,1.16 2522,0.,1.8515605,0.\PG=CS [SG(C2H4O2)]\NImag=0\\0.56579828,0.,0.16402 298,0.01820352,0.,0.88101900,-0.10924320,0.,0.00244105,0.67524975,0.,- 0.05884868,0.,0.,0.06840367,0.00417465,0.,-0.47958146,0.00256788,0.,0. 80895749,0.00109532,0.,0.00490164,-0.27072926,0.,-0.13174427,0.2804332 9,0.,-0.00074293,0.,0.,-0.01760342,0.,0.,0.01539764,-0.02769903,0.,-0. 01115802,-0.12443092,0.,-0.13072322,0.13918992,0.,0.13508991,0.0010394 7,0.,-0.00241903,-0.27742400,0.,0.12950313,-0.01355768,0.,0.01237983,0 .28708514,0.,-0.00132613,0.,0.,-0.01917592,0.,0.,-0.00042276,0.,0.,0.0 1593970,0.02878715,0.,-0.01083675,0.12195978,0.,-0.12443792,-0.0133084 7,0.,0.01090488,-0.13728013,0.,0.12785478,-0.20392423,0.,0.09251707,-0 .01171724,0.,0.02775528,0.00138502,0.,-0.00070448,0.00188400,0.,0.0002 8974,0.64043378,0.,-0.04808551,0.,0.,0.01293260,0.,0.,-0.00649642,0.,0 .,0.01144022,0.,0.,0.02917004,0.06138184,0.,-0.18724473,0.05147290,0., -0.03419610,-0.00006862,0.,0.00260723,-0.00133234,0.,-0.00565910,0.103 34559,0.,0.40294816,-0.03653617,0.,-0.02098654,0.00495627,0.,-0.003184 78,-0.00016609,0.,0.00113289,0.00037159,0.,-0.00086941,-0.35189535,0., -0.19131665,0.38709123,0.,-0.00316963,0.,0.,0.00027725,0.,0.,0.0009120 3,0.,0.,-0.00134962,0.,0.,-0.00447133,0.,0.,0.00374592,0.02572974,0.,0 .01551781,0.00196711,0.,-0.00107846,-0.00001087,0.,-0.00073534,-0.0005 0128,0.,-0.00025914,-0.24443105,0.,-0.19763975,0.21093836,0.,0.1846597 2,-0.22329193,0.,-0.04563595,-0.00514085,0.,-0.02759063,0.00135251,0., 0.00142838,0.00044379,0.,0.00031507,-0.07843747,0.,-0.02334367,-0.0033 1707,0.,0.00537280,0.38610494,0.,-0.04787486,0.,0.,0.01294845,0.,0.,0. 00579776,0.,0.,-0.00328989,0.,0.,0.00559494,0.,0.,0.00518792,0.,0.,0.0 2138154,-0.11118413,0.,-0.17246664,-0.05329836,0.,-0.04219260,0.000876 24,0.,-0.00566407,-0.00047509,0.,0.00206180,0.01613754,0.,0.01579658,0 .00307192,0.,-0.00038808,-0.00301581,0.,0.66996405,0.00506246,0.,-0.04 902176,-0.00595146,0.,-0.00148125,0.00018689,0.,-0.00129658,0.00015769 ,0.,0.00010628,0.00227148,0.,-0.00013906,-0.00050441,0.,0.00093519,-0. 07771392,0.,0.14788769,0.07649127,0.,-0.00397524,0.,0.,0.00106605,0.,0 .,0.00315809,0.,0.,-0.00181560,0.,0.,-0.00008455,0.,0.,-0.00113256,0., 0.,0.00025414,0.,0.,0.00252967,0.00060627,0.,-0.03524921,-0.00267944,0 .,0.00325229,0.00016443,0.,-0.00032137,0.00012490,0.,0.00037145,0.0050 9032,0.,0.00338771,0.00121420,0.,-0.00007676,0.09246982,0.,-0.46711103 ,-0.09699051,0.,0.49574692\\-0.00006786,0.,-0.00011343,0.00003080,0.,0 .00001667,-0.00000403,0.,0.00001527,0.00000140,0.,0.00001366,-0.000059 99,0.,-0.00000042,0.00003679,0.,0.00002086,0.00008544,0.,0.00008280,-0 .00002257,0.,-0.00003540\\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 1 minutes 52.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 52.5 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 12:00:39 2025.