Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33034/Gau-1407523.inp" -scrdir="/scratch/webmo-1704971/33034/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1407524. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Mar-2023 ****************************************** ---------------------------------------------------------------------- #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 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.275 B5 1.09 B6 1.09 B7 1.09 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 120.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 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= 35 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 1.540000 3 8 0 1.299038 0.000000 2.290000 4 1 0 1.299038 0.000000 3.340000 5 8 0 -1.104182 0.000000 2.177500 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 H 3.583727 2.219797 1.050000 0.000000 5 O 2.441460 1.275000 2.405852 2.669621 0.000000 6 H 1.090000 2.163046 3.528982 4.373581 2.541985 7 H 1.090000 2.163046 2.906681 3.888868 3.140998 8 H 1.090000 2.163046 2.906681 3.888868 3.140998 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251355 -0.787705 0.000000 2 6 0 -0.000000 0.109909 0.000000 3 8 0 -1.366592 -0.508498 0.000000 4 1 0 -2.219788 0.103512 0.000000 5 8 0 0.125579 1.378710 0.000000 6 1 0 2.145577 -0.164434 0.000000 7 1 0 1.247093 -1.417002 0.889981 8 1 0 1.247093 -1.417002 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6561235 7.9706707 4.6951759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 114.1893765011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 1.251355 -0.787705 0.000000 2 C 2 1.9255 1.100 -0.000000 0.109909 0.000000 3 O 3 1.7500 1.100 -1.366592 -0.508498 0.000000 4 H 4 1.4430 1.100 -2.219788 0.103512 0.000000 5 O 5 1.7500 1.100 0.125579 1.378710 0.000000 6 H 6 1.4430 1.100 2.145577 -0.164434 0.000000 7 H 7 1.4430 1.100 1.247093 -1.417002 0.889981 8 H 8 1.4430 1.100 1.247093 -1.417002 -0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.44D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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=58322041. 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= 2162403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 384 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 448 186. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -229.142139511 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0066 ********************************************************************** 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 -- -19.17783 -19.14143 -10.34689 -10.20070 -1.06306 Alpha occ. eigenvalues -- -0.99799 -0.76222 -0.60625 -0.50633 -0.46712 Alpha occ. eigenvalues -- -0.46314 -0.42711 -0.39360 -0.39193 -0.33149 Alpha occ. eigenvalues -- -0.29661 Alpha virt. eigenvalues -- -0.04469 -0.01255 0.02575 0.04484 0.05510 Alpha virt. eigenvalues -- 0.05717 0.07353 0.08853 0.10364 0.11365 Alpha virt. eigenvalues -- 0.13948 0.14025 0.17084 0.17608 0.20830 Alpha virt. eigenvalues -- 0.22127 0.22720 0.25477 0.25866 0.26058 Alpha virt. eigenvalues -- 0.27013 0.30001 0.32331 0.39385 0.41199 Alpha virt. eigenvalues -- 0.43757 0.47485 0.48992 0.52728 0.55518 Alpha virt. eigenvalues -- 0.57088 0.60676 0.64285 0.64540 0.67721 Alpha virt. eigenvalues -- 0.72944 0.75517 0.82122 0.90272 0.97877 Alpha virt. eigenvalues -- 0.98149 1.02255 1.03482 1.04142 1.09192 Alpha virt. eigenvalues -- 1.10175 1.12764 1.13365 1.15596 1.25788 Alpha virt. eigenvalues -- 1.28069 1.33194 1.35122 1.42614 1.43051 Alpha virt. eigenvalues -- 1.51127 1.51303 1.62133 1.65878 1.67312 Alpha virt. eigenvalues -- 1.76109 1.84155 1.84671 1.89403 1.95413 Alpha virt. eigenvalues -- 2.01899 2.02470 2.15767 2.20544 2.22955 Alpha virt. eigenvalues -- 2.30862 2.35403 2.39736 2.45043 2.48726 Alpha virt. eigenvalues -- 2.56992 2.62966 2.64249 2.78491 2.79914 Alpha virt. eigenvalues -- 2.85013 3.05365 3.11968 3.20506 3.26691 Alpha virt. eigenvalues -- 3.29895 3.34382 3.41716 3.41836 3.42327 Alpha virt. eigenvalues -- 3.53164 3.68350 3.79925 4.18484 4.21598 Alpha virt. eigenvalues -- 4.24699 4.93790 5.01515 5.11032 5.18464 Alpha virt. eigenvalues -- 5.53120 5.83410 6.71900 6.78562 6.80301 Alpha virt. eigenvalues -- 6.90483 6.90676 7.01090 7.06703 7.19235 Alpha virt. eigenvalues -- 7.27927 7.30759 23.76050 23.96703 49.86625 Alpha virt. eigenvalues -- 49.92223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041947 0.237498 -0.097018 0.013484 -0.059031 0.433156 2 C 0.237498 4.619128 0.329606 -0.026702 0.427557 -0.053130 3 O -0.097018 0.329606 8.064870 0.273219 -0.074495 0.003566 4 H 0.013484 -0.026702 0.273219 0.383485 0.010640 -0.000153 5 O -0.059031 0.427557 -0.074495 0.010640 8.207349 -0.002776 6 H 0.433156 -0.053130 0.003566 -0.000153 -0.002776 0.500323 7 H 0.391787 -0.028666 0.001648 -0.000050 0.001351 -0.023451 8 H 0.391787 -0.028666 0.001648 -0.000050 0.001351 -0.023451 7 8 1 C 0.391787 0.391787 2 C -0.028666 -0.028666 3 O 0.001648 0.001648 4 H -0.000050 -0.000050 5 O 0.001351 0.001351 6 H -0.023451 -0.023451 7 H 0.511947 -0.021155 8 H -0.021155 0.511947 Mulliken charges: 1 1 C -0.353611 2 C 0.523377 3 O -0.503044 4 H 0.346127 5 O -0.511945 6 H 0.165916 7 H 0.166590 8 H 0.166590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145484 2 C 0.523377 3 O -0.156917 5 O -0.511945 Electronic spatial extent (au): = 280.0620 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2268 Y= -2.3028 Z= -0.0000 Tot= 2.3139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1642 YY= -29.2315 ZZ= -23.7960 XY= -4.2048 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2331 YY= -5.8343 ZZ= -0.3988 XY= -4.2048 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2033 YYY= -6.3652 ZZZ= 0.0000 XYY= 1.3044 XXY= 3.3642 XXZ= -0.0000 XZZ= -0.0421 YZZ= -0.7120 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.2157 YYYY= -147.1241 ZZZZ= -29.1638 XXXY= 0.8500 XXXZ= -0.0000 YYYX= 4.4986 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.7186 XXZZ= -36.2847 YYZZ= -25.9076 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.5989 N-N= 1.141893765011D+02 E-N=-7.662016013418D+02 KE= 2.276363200821D+02 Symmetry A' KE= 2.173057328117D+02 Symmetry A" KE= 1.033058727040D+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 0.016113441 -0.000000000 0.022940419 2 6 -0.049654685 0.000000000 0.080533894 3 8 -0.037661080 0.000000000 -0.005664848 4 1 -0.021010206 -0.000000000 -0.061304474 5 8 0.085486421 -0.000000000 -0.041090772 6 1 0.001586973 0.000000000 0.006434408 7 1 0.002569568 -0.000908659 -0.000924313 8 1 0.002569568 0.000908659 -0.000924313 ------------------------------------------------------------------- Cartesian Forces: Max 0.085486421 RMS 0.031914065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094578751 RMS 0.031058653 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00270 0.00369 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 0.74643 RFO step: Lambda=-5.46349950D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.10732823 RMS(Int)= 0.00295947 Iteration 2 RMS(Cart)= 0.00228459 RMS(Int)= 0.00001435 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00001113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 ClnCor: largest displacement from symmetrization is 1.29D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02753 0.00000 -0.06345 -0.06345 2.84673 R2 2.05980 -0.00364 0.00000 -0.00708 -0.00708 2.05272 R3 2.05980 0.00078 0.00000 0.00151 0.00151 2.06131 R4 2.05980 0.00078 0.00000 0.00151 0.00151 2.06131 R5 2.83459 -0.08430 0.00000 -0.17449 -0.17449 2.66010 R6 2.40940 -0.09458 0.00000 -0.09248 -0.09248 2.31692 R7 1.98421 -0.06130 0.00000 -0.10591 -0.10591 1.87830 A1 1.91063 -0.00809 0.00000 -0.02907 -0.02905 1.88159 A2 1.91063 0.00192 0.00000 0.00678 0.00679 1.91742 A3 1.91063 0.00192 0.00000 0.00678 0.00679 1.91742 A4 1.91063 0.00331 0.00000 0.01255 0.01258 1.92321 A5 1.91063 0.00331 0.00000 0.01255 0.01258 1.92321 A6 1.91063 -0.00238 0.00000 -0.00959 -0.00960 1.90103 A7 2.09440 -0.03212 0.00000 -0.08258 -0.08258 2.01181 A8 2.09440 0.02468 0.00000 0.06346 0.06346 2.15786 A9 2.09440 0.00744 0.00000 0.01912 0.01912 2.11351 A10 2.09440 -0.04169 0.00000 -0.15214 -0.15214 1.94225 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00028 0.00000 0.00172 0.00171 -1.04549 D4 2.09440 0.00028 0.00000 0.00172 0.00171 2.09610 D5 1.04720 -0.00028 0.00000 -0.00172 -0.00171 1.04549 D6 -2.09440 -0.00028 0.00000 -0.00172 -0.00171 -2.09610 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 0.094579 0.000450 NO RMS Force 0.031059 0.000300 NO Maximum Displacement 0.318936 0.001800 NO RMS Displacement 0.107026 0.001200 NO Predicted change in Energy=-2.849349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023243 0.000000 0.050944 2 6 0 -0.004216 0.000000 1.557118 3 8 0 1.257595 0.000000 2.181099 4 1 0 1.170448 0.000000 3.171226 5 8 0 -1.037211 0.000000 2.217533 6 1 0 -1.004743 0.000000 -0.300039 7 1 0 0.544389 0.887601 -0.310190 8 1 0 0.544389 -0.887601 -0.310190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506425 0.000000 3 O 2.461947 1.407664 0.000000 4 H 3.324491 1.996291 0.993955 0.000000 5 O 2.412192 1.226062 2.295096 2.404847 0.000000 6 H 1.086253 2.109524 3.357711 4.096479 2.517782 7 H 1.090800 2.139075 2.739164 3.646923 3.111057 8 H 1.090800 2.139075 2.739164 3.646923 3.111057 6 7 8 6 H 0.000000 7 H 1.785426 0.000000 8 H 1.785426 1.775201 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136407 -0.855657 0.000000 2 6 0 -0.000000 0.133229 -0.000000 3 8 0 -1.288924 -0.432626 0.000000 4 1 0 -1.991573 0.270390 0.000000 5 8 0 0.157770 1.349097 -0.000000 6 1 0 2.065904 -0.293537 -0.000000 7 1 0 1.078231 -1.487026 0.887601 8 1 0 1.078231 -1.487026 -0.887601 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0602302 9.0107050 5.1253468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 118.8596716987 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 1.136407 -0.855657 0.000000 2 C 2 1.9255 1.100 0.000000 0.133229 -0.000000 3 O 3 1.7500 1.100 -1.288924 -0.432626 0.000000 4 H 4 1.4430 1.100 -1.991573 0.270390 0.000000 5 O 5 1.7500 1.100 0.157770 1.349097 -0.000000 6 H 6 1.4430 1.100 2.065904 -0.293537 0.000000 7 H 7 1.4430 1.100 1.078231 -1.487026 0.887601 8 H 8 1.4430 1.100 1.078231 -1.487026 -0.887601 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.15D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33034/Gau-1407524.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999617 -0.000000 0.000000 0.027661 Ang= 3.17 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=58322041. 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= 2137008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 361 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 727 547. Error on total polarization charges = 0.00895 SCF Done: E(RB3LYP) = -229.173012722 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0047 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 0.005189578 0.000000000 0.009541413 2 6 -0.003096268 0.000000000 0.035616186 3 8 -0.024791802 -0.000000000 -0.006777543 4 1 -0.006225255 -0.000000000 -0.022616110 5 8 0.026163131 0.000000000 -0.013279131 6 1 0.000544158 -0.000000000 -0.000853898 7 1 0.001108229 -0.000746280 -0.000815459 8 1 0.001108229 0.000746280 -0.000815459 ------------------------------------------------------------------- Cartesian Forces: Max 0.035616186 RMS 0.012030605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040829976 RMS 0.012045578 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.09D-02 DEPred=-2.85D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0006D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.07202 0.07392 Eigenvalues --- 0.15714 0.16000 0.16000 0.16998 0.24106 Eigenvalues --- 0.25009 0.28649 0.29028 0.34813 0.34813 Eigenvalues --- 0.34837 0.39929 0.74676 RFO step: Lambda=-1.28937982D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.46713. Iteration 1 RMS(Cart)= 0.05489709 RMS(Int)= 0.00094514 Iteration 2 RMS(Cart)= 0.00103464 RMS(Int)= 0.00006740 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00006739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006739 ClnCor: largest displacement from symmetrization is 7.62D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84673 -0.00691 -0.02964 0.01886 -0.01077 2.83596 R2 2.05272 -0.00024 -0.00331 0.00468 0.00137 2.05409 R3 2.06131 0.00019 0.00071 -0.00041 0.00030 2.06161 R4 2.06131 0.00019 0.00071 -0.00041 0.00030 2.06161 R5 2.66010 -0.04083 -0.08151 -0.04114 -0.12264 2.53745 R6 2.31692 -0.02920 -0.04320 0.00505 -0.03815 2.27877 R7 1.87830 -0.02198 -0.04947 0.00112 -0.04835 1.82995 A1 1.88159 0.00157 -0.01357 0.05032 0.03659 1.91818 A2 1.91742 0.00057 0.00317 -0.00447 -0.00142 1.91600 A3 1.91742 0.00057 0.00317 -0.00447 -0.00142 1.91600 A4 1.92321 -0.00045 0.00587 -0.01309 -0.00737 1.91583 A5 1.92321 -0.00045 0.00587 -0.01309 -0.00737 1.91583 A6 1.90103 -0.00178 -0.00449 -0.01482 -0.01938 1.88165 A7 2.01181 -0.01435 -0.03858 -0.00977 -0.04834 1.96347 A8 2.15786 0.01054 0.02964 0.00467 0.03432 2.19217 A9 2.11351 0.00381 0.00893 0.00510 0.01403 2.12754 A10 1.94225 -0.01537 -0.07107 0.02500 -0.04607 1.89618 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04549 0.00074 0.00080 0.01192 0.01276 -1.03274 D4 2.09610 0.00074 0.00080 0.01192 0.01276 2.10886 D5 1.04549 -0.00074 -0.00080 -0.01192 -0.01276 1.03274 D6 -2.09610 -0.00074 -0.00080 -0.01192 -0.01276 -2.10886 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 0.040830 0.000450 NO RMS Force 0.012046 0.000300 NO Maximum Displacement 0.159403 0.001800 NO RMS Displacement 0.054609 0.001200 NO Predicted change in Energy=-5.738096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025870 0.000000 0.079353 2 6 0 -0.009394 0.000000 1.579662 3 8 0 1.218754 -0.000000 2.122493 4 1 0 1.130958 -0.000000 3.086874 5 8 0 -1.006088 0.000000 2.258436 6 1 0 -0.987206 0.000000 -0.314606 7 1 0 0.560500 0.881543 -0.277355 8 1 0 0.560500 -0.881543 -0.277355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500724 0.000000 3 O 2.365882 1.342763 0.000000 4 H 3.204123 1.889997 0.968369 0.000000 5 O 2.411087 1.205875 2.228992 2.292003 0.000000 6 H 1.086980 2.131753 3.287205 4.007079 2.573111 7 H 1.090957 2.133169 2.640017 3.524284 3.108304 8 H 1.090957 2.133169 2.640017 3.524284 3.108304 6 7 8 6 H 0.000000 7 H 1.781544 0.000000 8 H 1.781544 1.763086 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041674 -0.932362 0.000000 2 6 0 -0.000000 0.147956 -0.000000 3 8 0 -1.249690 -0.343254 -0.000000 4 1 0 -1.873456 0.397458 -0.000000 5 8 0 0.218534 1.333864 -0.000000 6 1 0 2.034267 -0.489324 0.000000 7 1 0 0.919200 -1.563290 0.881543 8 1 0 0.919200 -1.563290 -0.881543 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5001412 9.4477925 5.3590172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 121.4280214915 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 1.041674 -0.932362 0.000000 2 C 2 1.9255 1.100 0.000000 0.147956 -0.000000 3 O 3 1.7500 1.100 -1.249690 -0.343254 0.000000 4 H 4 1.4430 1.100 -1.873456 0.397458 -0.000000 5 O 5 1.7500 1.100 0.218534 1.333864 -0.000000 6 H 6 1.4430 1.100 2.034267 -0.489324 0.000000 7 H 7 1.4430 1.100 0.919200 -1.563290 0.881543 8 H 8 1.4430 1.100 0.919200 -1.563290 -0.881543 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33034/Gau-1407524.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999415 -0.000000 -0.000000 0.034188 Ang= 3.92 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=58322041. 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= 2147148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 743 98. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 734 117. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -229.177431961 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0035 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 -0.000450160 0.000000000 0.000130766 2 6 0.001139384 0.000000000 -0.004421217 3 8 0.006980492 0.000000000 -0.002644897 4 1 -0.001061594 0.000000000 0.002623791 5 8 -0.007922940 0.000000000 0.004197347 6 1 0.000195724 -0.000000000 0.000412341 7 1 0.000559547 -0.000018822 -0.000149066 8 1 0.000559547 0.000018822 -0.000149066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007922940 RMS 0.002630506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008912060 RMS 0.002277892 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.42D-03 DEPred=-5.74D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9536D-01 Trust test= 7.70D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.07112 0.07210 Eigenvalues --- 0.15946 0.16000 0.16001 0.17186 0.24476 Eigenvalues --- 0.25239 0.28988 0.34689 0.34813 0.34830 Eigenvalues --- 0.34953 0.42352 0.81329 RFO step: Lambda=-1.87577176D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07857. Iteration 1 RMS(Cart)= 0.00600579 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 ClnCor: largest displacement from symmetrization is 5.52D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83596 -0.00022 0.00085 -0.00268 -0.00183 2.83412 R2 2.05409 -0.00033 -0.00011 -0.00090 -0.00100 2.05309 R3 2.06161 0.00031 -0.00002 0.00086 0.00084 2.06245 R4 2.06161 0.00031 -0.00002 0.00086 0.00084 2.06245 R5 2.53745 0.00540 0.00964 0.00364 0.01328 2.55074 R6 2.27877 0.00891 0.00300 0.00775 0.01075 2.28952 R7 1.82995 0.00271 0.00380 0.00143 0.00523 1.83518 A1 1.91818 -0.00034 -0.00287 0.00154 -0.00132 1.91686 A2 1.91600 0.00008 0.00011 -0.00007 0.00005 1.91606 A3 1.91600 0.00008 0.00011 -0.00007 0.00005 1.91606 A4 1.91583 0.00029 0.00058 0.00259 0.00318 1.91901 A5 1.91583 0.00029 0.00058 0.00259 0.00318 1.91901 A6 1.88165 -0.00040 0.00152 -0.00671 -0.00519 1.87647 A7 1.96347 -0.00231 0.00380 -0.01389 -0.01009 1.95338 A8 2.19217 0.00002 -0.00270 0.00399 0.00130 2.19347 A9 2.12754 0.00229 -0.00110 0.00990 0.00879 2.13634 A10 1.89618 -0.00151 0.00362 -0.01729 -0.01367 1.88251 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03274 0.00020 -0.00100 0.00414 0.00313 -1.02960 D4 2.10886 0.00020 -0.00100 0.00414 0.00313 2.11199 D5 1.03274 -0.00020 0.00100 -0.00414 -0.00313 1.02960 D6 -2.10886 -0.00020 0.00100 -0.00414 -0.00313 -2.11199 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 0.008912 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.017700 0.001800 NO RMS Displacement 0.006023 0.001200 NO Predicted change in Energy=-1.287629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025254 -0.000000 0.080855 2 6 0 -0.013395 0.000000 1.580111 3 8 0 1.225409 -0.000000 2.116116 4 1 0 1.131703 -0.000000 3.082722 5 8 0 -1.015455 0.000000 2.261107 6 1 0 -0.986950 0.000000 -0.313880 7 1 0 0.563664 0.880231 -0.274765 8 1 0 0.563664 -0.880231 -0.274765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499754 0.000000 3 O 2.362765 1.349791 0.000000 4 H 3.199287 1.889203 0.971137 0.000000 5 O 2.415900 1.211561 2.245549 2.298986 0.000000 6 H 1.086449 2.129556 3.286245 4.003198 2.575145 7 H 1.091402 2.132691 2.632304 3.517129 3.114333 8 H 1.091402 2.132691 2.632304 3.517129 3.114333 6 7 8 6 H 0.000000 7 H 1.783463 0.000000 8 H 1.783463 1.760463 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047213 -0.923053 -0.000000 2 6 0 0.000000 0.150542 -0.000000 3 8 0 -1.248242 -0.363100 0.000000 4 1 0 -1.875417 0.378357 0.000000 5 8 0 0.211139 1.343564 -0.000000 6 1 0 2.036159 -0.473211 -0.000000 7 1 0 0.926401 -1.556895 0.880231 8 1 0 0.926401 -1.556895 -0.880231 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3416247 9.4797795 5.3339592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 121.1091675258 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 1.047213 -0.923053 0.000000 2 C 2 1.9255 1.100 0.000000 0.150542 -0.000000 3 O 3 1.7500 1.100 -1.248242 -0.363100 0.000000 4 H 4 1.4430 1.100 -1.875417 0.378357 0.000000 5 O 5 1.7500 1.100 0.211139 1.343564 -0.000000 6 H 6 1.4430 1.100 2.036159 -0.473211 -0.000000 7 H 7 1.4430 1.100 0.926401 -1.556895 0.880231 8 H 8 1.4430 1.100 0.926401 -1.556895 -0.880231 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33034/Gau-1407524.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.000000 -0.000000 -0.004502 Ang= -0.52 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=58322041. 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= 2162403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 399 200. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 762 126. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -229.177532438 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000576872 -0.000000000 -0.000034134 2 6 -0.001097243 0.000000000 -0.000664156 3 8 -0.000997840 0.000000000 0.000598912 4 1 0.000369606 -0.000000000 0.000503264 5 8 0.002092532 0.000000000 -0.000347211 6 1 0.000050179 -0.000000000 -0.000149504 7 1 0.000079819 0.000015850 0.000046414 8 1 0.000079819 -0.000015850 0.000046414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092532 RMS 0.000586832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924836 RMS 0.000571923 Search for a local minimum. Step number 4 out of a maximum of 35 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 4 DE= -1.00D-04 DEPred=-1.29D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3828D-02 Trust test= 7.80D-01 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.06985 0.07109 Eigenvalues --- 0.15838 0.16000 0.16000 0.17589 0.24396 Eigenvalues --- 0.27412 0.29709 0.34772 0.34813 0.34833 Eigenvalues --- 0.35897 0.42087 0.90064 RFO step: Lambda=-9.22416893D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.17208. Iteration 1 RMS(Cart)= 0.00193348 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 8.49D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 0.00008 0.00032 -0.00020 0.00012 2.83424 R2 2.05309 0.00001 0.00017 -0.00021 -0.00003 2.05306 R3 2.06245 0.00004 -0.00014 0.00026 0.00011 2.06256 R4 2.06245 0.00004 -0.00014 0.00026 0.00011 2.06256 R5 2.55074 -0.00015 -0.00229 0.00249 0.00021 2.55094 R6 2.28952 -0.00192 -0.00185 0.00002 -0.00183 2.28769 R7 1.83518 0.00047 -0.00090 0.00200 0.00110 1.83628 A1 1.91686 0.00031 0.00023 0.00122 0.00145 1.91831 A2 1.91606 -0.00014 -0.00001 -0.00078 -0.00079 1.91527 A3 1.91606 -0.00014 -0.00001 -0.00078 -0.00079 1.91527 A4 1.91901 -0.00003 -0.00055 0.00083 0.00029 1.91930 A5 1.91901 -0.00003 -0.00055 0.00083 0.00029 1.91930 A6 1.87647 0.00001 0.00089 -0.00139 -0.00050 1.87597 A7 1.95338 0.00098 0.00174 0.00126 0.00300 1.95638 A8 2.19347 0.00052 -0.00022 0.00189 0.00167 2.19514 A9 2.13634 -0.00150 -0.00151 -0.00315 -0.00467 2.13167 A10 1.88251 0.00075 0.00235 0.00105 0.00340 1.88591 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02960 0.00008 -0.00054 0.00131 0.00077 -1.02883 D4 2.11199 0.00008 -0.00054 0.00131 0.00077 2.11276 D5 1.02960 -0.00008 0.00054 -0.00131 -0.00077 1.02883 D6 -2.11199 -0.00008 0.00054 -0.00131 -0.00077 -2.11276 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 0.001925 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.005024 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-9.141529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024359 -0.000000 0.079767 2 6 0 -0.013180 0.000000 1.579113 3 8 0 1.224513 -0.000000 2.117955 4 1 0 1.131857 -0.000000 3.085245 5 8 0 -1.012796 0.000000 2.261979 6 1 0 -0.987549 0.000000 -0.315676 7 1 0 0.563345 0.880120 -0.275442 8 1 0 0.563345 -0.880120 -0.275442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499816 0.000000 3 O 2.365287 1.349901 0.000000 4 H 3.203038 1.891969 0.971718 0.000000 5 O 2.416142 1.210594 2.241940 2.297239 0.000000 6 H 1.086431 2.130639 3.288735 4.007262 2.577779 7 H 1.091462 2.132221 2.634407 3.520232 3.114055 8 H 1.091462 2.132221 2.634407 3.520232 3.114055 6 7 8 6 H 0.000000 7 H 1.783676 0.000000 8 H 1.783676 1.760239 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054848 -0.916473 0.000000 2 6 0 0.000000 0.149709 -0.000000 3 8 0 -1.246228 -0.369088 0.000000 4 1 0 -1.879323 0.368086 -0.000000 5 8 0 0.200512 1.343582 -0.000000 6 1 0 2.041221 -0.461060 0.000000 7 1 0 0.937371 -1.551200 0.880120 8 1 0 0.937371 -1.551200 -0.880120 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3757327 9.4585685 5.3347056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 121.1250054764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 1.054848 -0.916473 0.000000 2 C 2 1.9255 1.100 0.000000 0.149709 -0.000000 3 O 3 1.7500 1.100 -1.246228 -0.369088 0.000000 4 H 4 1.4430 1.100 -1.879323 0.368086 0.000000 5 O 5 1.7500 1.100 0.200512 1.343582 -0.000000 6 H 6 1.4430 1.100 2.041221 -0.461060 0.000000 7 H 7 1.4430 1.100 0.937371 -1.551200 0.880120 8 H 8 1.4430 1.100 0.937371 -1.551200 -0.880120 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33034/Gau-1407524.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000000 -0.000000 -0.003253 Ang= -0.37 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=58322041. 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= 2162403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 749 65. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 722 542. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -229.177541858 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -0.000068528 -0.000000000 0.000138669 2 6 -0.000125192 -0.000000000 0.000078972 3 8 -0.000002740 0.000000000 0.000123754 4 1 -0.000030958 -0.000000000 -0.000269420 5 8 0.000142879 0.000000000 -0.000083391 6 1 0.000028532 0.000000000 -0.000003886 7 1 0.000028004 -0.000000190 0.000007651 8 1 0.000028004 0.000000190 0.000007651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269420 RMS 0.000082811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262263 RMS 0.000081874 Search for a local minimum. Step number 5 out of a maximum of 35 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= -9.42D-06 DEPred=-9.14D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-03 DXNew= 8.4853D-01 2.2426D-02 Trust test= 1.03D+00 RLast= 7.48D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.06707 0.07101 Eigenvalues --- 0.15777 0.15950 0.16000 0.17338 0.23656 Eigenvalues --- 0.27155 0.31084 0.34733 0.34813 0.34841 Eigenvalues --- 0.36072 0.46619 0.87780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.31192868D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99387 0.00613 Iteration 1 RMS(Cart)= 0.00050133 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.77D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83424 -0.00015 -0.00000 -0.00043 -0.00043 2.83381 R2 2.05306 -0.00003 0.00000 -0.00007 -0.00007 2.05298 R3 2.06256 0.00001 -0.00000 0.00005 0.00005 2.06261 R4 2.06256 0.00001 -0.00000 0.00005 0.00005 2.06261 R5 2.55094 -0.00009 -0.00000 -0.00015 -0.00015 2.55080 R6 2.28769 -0.00016 0.00001 -0.00018 -0.00017 2.28753 R7 1.83628 -0.00026 -0.00001 -0.00049 -0.00050 1.83578 A1 1.91831 0.00004 -0.00001 0.00057 0.00056 1.91887 A2 1.91527 -0.00003 0.00000 -0.00026 -0.00026 1.91501 A3 1.91527 -0.00003 0.00000 -0.00026 -0.00026 1.91501 A4 1.91930 0.00001 -0.00000 0.00013 0.00013 1.91943 A5 1.91930 0.00001 -0.00000 0.00013 0.00013 1.91943 A6 1.87597 -0.00001 0.00000 -0.00033 -0.00033 1.87564 A7 1.95638 -0.00012 -0.00002 -0.00039 -0.00040 1.95597 A8 2.19514 0.00007 -0.00001 0.00031 0.00030 2.19544 A9 2.13167 0.00005 0.00003 0.00007 0.00010 2.13177 A10 1.88591 -0.00011 -0.00002 -0.00039 -0.00041 1.88550 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02883 0.00002 -0.00000 0.00036 0.00035 -1.02848 D4 2.11276 0.00002 -0.00000 0.00036 0.00035 2.11312 D5 1.02883 -0.00002 0.00000 -0.00036 -0.00035 1.02848 D6 -2.11276 -0.00002 0.00000 -0.00036 -0.00035 -2.11312 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 0.000262 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.155879D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3499 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.2106 -DE/DX = -0.0002 ! ! R7 R(3,4) 0.9717 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 109.9108 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7368 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.7368 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9677 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9677 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0922 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 125.7723 -DE/DX = 0.0001 ! ! A9 A(3,2,5) 122.1355 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 108.0548 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.9475 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.0525 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 58.9475 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -121.0525 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024359 -0.000000 0.079767 2 6 0 -0.013180 0.000000 1.579113 3 8 0 1.224513 -0.000000 2.117955 4 1 0 1.131857 -0.000000 3.085245 5 8 0 -1.012796 0.000000 2.261979 6 1 0 -0.987549 0.000000 -0.315676 7 1 0 0.563345 0.880120 -0.275442 8 1 0 0.563345 -0.880120 -0.275442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499816 0.000000 3 O 2.365287 1.349901 0.000000 4 H 3.203038 1.891969 0.971718 0.000000 5 O 2.416142 1.210594 2.241940 2.297239 0.000000 6 H 1.086431 2.130639 3.288735 4.007262 2.577779 7 H 1.091462 2.132221 2.634407 3.520232 3.114055 8 H 1.091462 2.132221 2.634407 3.520232 3.114055 6 7 8 6 H 0.000000 7 H 1.783676 0.000000 8 H 1.783676 1.760239 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054848 -0.916473 -0.000000 2 6 0 0.000000 0.149709 0.000000 3 8 0 -1.246228 -0.369088 0.000000 4 1 0 -1.879323 0.368086 0.000000 5 8 0 0.200512 1.343582 0.000000 6 1 0 2.041221 -0.461060 -0.000000 7 1 0 0.937371 -1.551200 0.880120 8 1 0 0.937371 -1.551200 -0.880120 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3757327 9.4585685 5.3347056 ********************************************************************** 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 -- -19.18118 -19.12789 -10.32042 -10.18330 -1.12260 Alpha occ. eigenvalues -- -1.03331 -0.76672 -0.62478 -0.50884 -0.49245 Alpha occ. eigenvalues -- -0.48102 -0.41801 -0.41023 -0.40014 -0.34071 Alpha occ. eigenvalues -- -0.29798 Alpha virt. eigenvalues -- -0.01195 -0.00062 0.03102 0.04684 0.05531 Alpha virt. eigenvalues -- 0.06514 0.07654 0.08738 0.11684 0.13643 Alpha virt. eigenvalues -- 0.14345 0.16119 0.18055 0.21289 0.21649 Alpha virt. eigenvalues -- 0.22540 0.23113 0.25494 0.26509 0.28352 Alpha virt. eigenvalues -- 0.29682 0.31764 0.33439 0.41380 0.43419 Alpha virt. eigenvalues -- 0.45299 0.49235 0.52001 0.54001 0.55380 Alpha virt. eigenvalues -- 0.59820 0.61322 0.64020 0.65229 0.68576 Alpha virt. eigenvalues -- 0.74561 0.77826 0.82822 0.92757 0.96940 Alpha virt. eigenvalues -- 0.98005 1.00107 1.01286 1.06285 1.07604 Alpha virt. eigenvalues -- 1.10642 1.12577 1.13670 1.15334 1.26227 Alpha virt. eigenvalues -- 1.30439 1.37851 1.40691 1.43964 1.49944 Alpha virt. eigenvalues -- 1.53967 1.55337 1.64683 1.67617 1.75109 Alpha virt. eigenvalues -- 1.83218 1.89369 1.89480 1.94442 2.03413 Alpha virt. eigenvalues -- 2.09701 2.11264 2.20427 2.22512 2.30045 Alpha virt. eigenvalues -- 2.35629 2.35910 2.43432 2.49386 2.57823 Alpha virt. eigenvalues -- 2.62152 2.65817 2.70136 2.81613 2.82695 Alpha virt. eigenvalues -- 2.89935 3.11212 3.15350 3.28381 3.31491 Alpha virt. eigenvalues -- 3.33376 3.33782 3.44363 3.45095 3.48818 Alpha virt. eigenvalues -- 3.58108 3.67315 3.85111 4.19557 4.24850 Alpha virt. eigenvalues -- 4.36554 4.94577 5.03332 5.18201 5.40648 Alpha virt. eigenvalues -- 5.74820 6.07382 6.74316 6.79492 6.82923 Alpha virt. eigenvalues -- 6.94648 6.97824 7.06744 7.12282 7.19535 Alpha virt. eigenvalues -- 7.26313 7.33492 23.96720 24.03317 49.90699 Alpha virt. eigenvalues -- 49.97854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037626 0.253012 -0.125390 0.016504 -0.033572 0.439238 2 C 0.253012 4.614773 0.347159 -0.031990 0.404402 -0.062172 3 O -0.125390 0.347159 7.989577 0.285109 -0.093706 0.006143 4 H 0.016504 -0.031990 0.285109 0.384882 0.022632 -0.000479 5 O -0.033572 0.404402 -0.093706 0.022632 8.234541 -0.000066 6 H 0.439238 -0.062172 0.006143 -0.000479 -0.000066 0.513917 7 H 0.398350 -0.030493 0.000665 -0.000128 0.000515 -0.023252 8 H 0.398350 -0.030493 0.000665 -0.000128 0.000515 -0.023252 7 8 1 C 0.398350 0.398350 2 C -0.030493 -0.030493 3 O 0.000665 0.000665 4 H -0.000128 -0.000128 5 O 0.000515 0.000515 6 H -0.023252 -0.023252 7 H 0.518055 -0.023853 8 H -0.023853 0.518055 Mulliken charges: 1 1 C -0.384119 2 C 0.535801 3 O -0.410223 4 H 0.323598 5 O -0.535262 6 H 0.149921 7 H 0.160142 8 H 0.160142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086086 2 C 0.535801 3 O -0.086626 5 O -0.535262 Electronic spatial extent (au): = 254.0056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4653 Y= -2.2515 Z= -0.0000 Tot= 2.2990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8522 YY= -28.0580 ZZ= -23.3466 XY= -4.3611 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9001 YY= -4.3057 ZZ= 0.4057 XY= -4.3611 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4794 YYY= -6.7933 ZZZ= -0.0000 XYY= -1.2652 XXY= 4.4243 XXZ= 0.0000 XZZ= -0.9622 YZZ= -0.5008 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.9083 YYYY= -149.4415 ZZZZ= -28.2357 XXXY= 3.0782 XXXZ= 0.0000 YYYX= 8.4017 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -49.1957 XXZZ= -30.2380 YYZZ= -26.1304 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.5570 N-N= 1.211250054764D+02 E-N=-7.803923791034D+02 KE= 2.283335500865D+02 Symmetry A' KE= 2.179340658035D+02 Symmetry A" KE= 1.039948428302D+01 B after Tr= 0.088527 0.000000 -0.003494 Rot= 0.999843 -0.000000 0.017701 -0.000000 Ang= 2.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.49981633 B2=1.34990137 B3=0.97171793 B4=1.21059424 B5=1.08643105 B6=1.09146209 B7=1.09146209 A1=112.09217073 A2=108.05479564 A3=125.7722852 A4=109.91081829 A5=109.73684891 A6=109.73684891 D1=180. D2=180. D3=180. D4=-58.94753276 D5=58.94753276 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\10-Mar -2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom =Connectivity\\C2H4O2 acetic acid\\0,1\C,0.0243589735,0.,0.0797667356\ C,-0.0131800511,0.,1.5791132041\O,1.224512626,0.,2.1179550575\H,1.1318 572821,0.,3.0852454585\O,-1.0127963282,0.,2.2619790202\H,-0.9875488379 ,0.,-0.3156760606\H,0.563345078,0.8801195619,-0.2754417084\H,0.5633450 78,-0.8801195619,-0.2754417084\\Version=ES64L-G16RevC.01\State=1-A'\HF =-229.1775419\RMSD=2.334e-09\RMSF=8.281e-05\Dipole=0.7654389,0.,-0.481 9185\Quadrupole=-3.5107161,0.3016163,3.2090998,0.,2.9204076,0.\PG=CS [ SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 2 minutes 4.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 4.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 10:43:26 2023. 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-1704971/33034/Gau-1407524.chk" ------------------ C2H4O2 acetic acid ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0243589735,0.,0.0797667356 C,0,-0.0131800511,0.,1.5791132041 O,0,1.224512626,0.,2.1179550575 H,0,1.1318572821,0.,3.0852454585 O,0,-1.0127963282,0.,2.2619790202 H,0,-0.9875488379,0.,-0.3156760606 H,0,0.563345078,0.8801195619,-0.2754417084 H,0,0.563345078,-0.8801195619,-0.2754417084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3499 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2106 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9717 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.9108 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.7368 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.7368 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9677 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.9677 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.4851 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0922 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 125.7723 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.1355 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.0548 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -58.9475 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 121.0525 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 58.9475 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -121.0525 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 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 0.024359 -0.000000 0.079767 2 6 0 -0.013180 0.000000 1.579113 3 8 0 1.224513 -0.000000 2.117955 4 1 0 1.131857 -0.000000 3.085245 5 8 0 -1.012796 0.000000 2.261979 6 1 0 -0.987549 0.000000 -0.315676 7 1 0 0.563345 0.880120 -0.275442 8 1 0 0.563345 -0.880120 -0.275442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499816 0.000000 3 O 2.365287 1.349901 0.000000 4 H 3.203038 1.891969 0.971718 0.000000 5 O 2.416142 1.210594 2.241940 2.297239 0.000000 6 H 1.086431 2.130639 3.288735 4.007262 2.577779 7 H 1.091462 2.132221 2.634407 3.520232 3.114055 8 H 1.091462 2.132221 2.634407 3.520232 3.114055 6 7 8 6 H 0.000000 7 H 1.783676 0.000000 8 H 1.783676 1.760239 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054848 -0.916473 0.000000 2 6 0 0.000000 0.149709 -0.000000 3 8 0 -1.246228 -0.369088 0.000000 4 1 0 -1.879323 0.368086 0.000000 5 8 0 0.200512 1.343582 -0.000000 6 1 0 2.041221 -0.461060 -0.000000 7 1 0 0.937371 -1.551200 0.880120 8 1 0 0.937371 -1.551200 -0.880120 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3757327 9.4585685 5.3347056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 121.1250054764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 1.054848 -0.916473 0.000000 2 C 2 1.9255 1.100 0.000000 0.149709 0.000000 3 O 3 1.7500 1.100 -1.246228 -0.369088 0.000000 4 H 4 1.4430 1.100 -1.879323 0.368086 0.000000 5 O 5 1.7500 1.100 0.200512 1.343582 -0.000000 6 H 6 1.4430 1.100 2.041221 -0.461060 -0.000000 7 H 7 1.4430 1.100 0.937371 -1.551200 0.880120 8 H 8 1.4430 1.100 0.937371 -1.551200 -0.880120 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33034/Gau-1407524.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=58322041. 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= 2162403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 759 4. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 743 151. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -229.177541858 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 0.25586342D+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=58325762. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.73D-15 4.17D-09 XBig12= 2.71D+01 2.90D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.73D-15 4.17D-09 XBig12= 4.29D+00 5.98D-01. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 1.10D-01 7.64D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 5.34D-04 3.71D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 1.39D-06 1.66D-04. 18 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 2.33D-09 7.61D-06. 6 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 2.82D-12 3.06D-07. 1 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 3.36D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 145 with 24 vectors. Isotropic polarizability for W= 0.000000 39.88 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 -- -19.18118 -19.12789 -10.32042 -10.18330 -1.12260 Alpha occ. eigenvalues -- -1.03331 -0.76672 -0.62478 -0.50884 -0.49245 Alpha occ. eigenvalues -- -0.48102 -0.41801 -0.41023 -0.40014 -0.34071 Alpha occ. eigenvalues -- -0.29798 Alpha virt. eigenvalues -- -0.01195 -0.00062 0.03102 0.04684 0.05531 Alpha virt. eigenvalues -- 0.06514 0.07654 0.08738 0.11684 0.13643 Alpha virt. eigenvalues -- 0.14345 0.16119 0.18055 0.21289 0.21649 Alpha virt. eigenvalues -- 0.22540 0.23113 0.25494 0.26509 0.28352 Alpha virt. eigenvalues -- 0.29682 0.31764 0.33439 0.41380 0.43419 Alpha virt. eigenvalues -- 0.45299 0.49235 0.52001 0.54001 0.55380 Alpha virt. eigenvalues -- 0.59820 0.61322 0.64020 0.65229 0.68576 Alpha virt. eigenvalues -- 0.74561 0.77826 0.82822 0.92757 0.96940 Alpha virt. eigenvalues -- 0.98005 1.00107 1.01286 1.06285 1.07605 Alpha virt. eigenvalues -- 1.10642 1.12577 1.13670 1.15334 1.26227 Alpha virt. eigenvalues -- 1.30439 1.37851 1.40691 1.43964 1.49944 Alpha virt. eigenvalues -- 1.53967 1.55337 1.64683 1.67617 1.75109 Alpha virt. eigenvalues -- 1.83218 1.89369 1.89480 1.94442 2.03413 Alpha virt. eigenvalues -- 2.09701 2.11264 2.20427 2.22512 2.30045 Alpha virt. eigenvalues -- 2.35629 2.35910 2.43432 2.49386 2.57823 Alpha virt. eigenvalues -- 2.62152 2.65817 2.70136 2.81613 2.82695 Alpha virt. eigenvalues -- 2.89935 3.11212 3.15350 3.28381 3.31491 Alpha virt. eigenvalues -- 3.33376 3.33782 3.44363 3.45095 3.48818 Alpha virt. eigenvalues -- 3.58108 3.67315 3.85111 4.19557 4.24850 Alpha virt. eigenvalues -- 4.36554 4.94577 5.03332 5.18201 5.40648 Alpha virt. eigenvalues -- 5.74820 6.07382 6.74316 6.79492 6.82923 Alpha virt. eigenvalues -- 6.94648 6.97824 7.06744 7.12282 7.19535 Alpha virt. eigenvalues -- 7.26313 7.33492 23.96720 24.03317 49.90699 Alpha virt. eigenvalues -- 49.97854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037625 0.253012 -0.125390 0.016504 -0.033572 0.439238 2 C 0.253012 4.614773 0.347159 -0.031990 0.404402 -0.062172 3 O -0.125390 0.347159 7.989577 0.285109 -0.093706 0.006143 4 H 0.016504 -0.031990 0.285109 0.384882 0.022632 -0.000479 5 O -0.033572 0.404402 -0.093706 0.022632 8.234541 -0.000066 6 H 0.439238 -0.062172 0.006143 -0.000479 -0.000066 0.513917 7 H 0.398350 -0.030493 0.000665 -0.000128 0.000515 -0.023252 8 H 0.398350 -0.030493 0.000665 -0.000128 0.000515 -0.023252 7 8 1 C 0.398350 0.398350 2 C -0.030493 -0.030493 3 O 0.000665 0.000665 4 H -0.000128 -0.000128 5 O 0.000515 0.000515 6 H -0.023252 -0.023252 7 H 0.518055 -0.023853 8 H -0.023853 0.518055 Mulliken charges: 1 1 C -0.384119 2 C 0.535801 3 O -0.410223 4 H 0.323597 5 O -0.535262 6 H 0.149921 7 H 0.160142 8 H 0.160142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086086 2 C 0.535801 3 O -0.086626 5 O -0.535262 APT charges: 1 1 C -0.103796 2 C 1.492780 3 O -0.883532 4 H 0.348749 5 O -0.976431 6 H 0.032557 7 H 0.044837 8 H 0.044837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018435 2 C 1.492780 3 O -0.534783 5 O -0.976431 Electronic spatial extent (au): = 254.0056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4653 Y= -2.2515 Z= 0.0000 Tot= 2.2990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8522 YY= -28.0580 ZZ= -23.3466 XY= -4.3611 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9001 YY= -4.3057 ZZ= 0.4057 XY= -4.3611 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4794 YYY= -6.7933 ZZZ= 0.0000 XYY= -1.2652 XXY= 4.4243 XXZ= -0.0000 XZZ= -0.9622 YZZ= -0.5008 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.9083 YYYY= -149.4415 ZZZZ= -28.2357 XXXY= 3.0782 XXXZ= -0.0000 YYYX= 8.4017 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -49.1957 XXZZ= -30.2380 YYZZ= -26.1304 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.5570 N-N= 1.211250054764D+02 E-N=-7.803923754417D+02 KE= 2.283335487738D+02 Symmetry A' KE= 2.179340648407D+02 Symmetry A" KE= 1.039948393311D+01 Exact polarizability: 42.866 0.583 46.665 -0.000 0.000 30.100 Approx polarizability: 45.256 3.512 53.745 0.000 0.000 34.077 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 --- -12.9592 -7.0444 -0.0007 0.0005 0.0006 17.8314 Low frequencies --- 67.0845 431.3101 545.3822 Diagonal vibrational polarizability: 15.7385395 7.2248471 15.5937005 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 -- 67.0179 431.3087 545.3780 Red. masses -- 1.0854 2.9071 1.3751 Frc consts -- 0.0029 0.3186 0.2410 IR Inten -- 0.3529 7.0856 58.0067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.16 -0.11 -0.00 0.00 -0.00 0.02 2 6 -0.00 -0.00 0.01 0.08 0.13 -0.00 -0.00 -0.00 -0.17 3 8 -0.00 -0.00 0.05 0.19 -0.11 0.00 -0.00 0.00 -0.01 4 1 -0.00 -0.00 -0.01 -0.02 -0.30 0.00 0.00 0.00 0.83 5 8 0.00 -0.00 -0.05 -0.07 0.16 0.00 -0.00 -0.00 0.04 6 1 -0.00 0.00 0.53 0.04 -0.56 0.00 0.00 0.00 0.23 7 1 -0.33 -0.38 -0.32 -0.47 -0.07 -0.01 -0.25 0.18 0.12 8 1 0.33 0.38 -0.32 -0.47 -0.07 0.01 0.25 -0.18 0.12 4 5 6 A' A" A' Frequencies -- 583.3629 648.7064 863.1213 Red. masses -- 4.3132 1.7075 3.9459 Frc consts -- 0.8648 0.4234 1.7319 IR Inten -- 57.4312 120.8253 6.3114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.21 0.00 -0.00 -0.00 0.04 -0.23 0.22 0.00 2 6 -0.12 0.07 -0.00 0.00 -0.00 0.19 0.04 -0.16 -0.00 3 8 -0.05 -0.22 -0.00 0.00 0.00 -0.12 0.23 0.08 0.00 4 1 -0.43 -0.56 0.00 0.00 0.00 0.83 0.50 0.32 -0.00 5 8 0.32 -0.00 0.00 -0.00 0.00 -0.08 -0.06 -0.19 0.00 6 1 -0.23 0.32 -0.00 0.00 -0.00 -0.16 -0.28 0.31 -0.00 7 1 -0.11 0.20 -0.00 0.23 -0.23 -0.11 -0.26 0.23 -0.00 8 1 -0.11 0.20 0.00 -0.23 0.23 -0.11 -0.26 0.23 0.00 7 8 9 A' A" A' Frequencies -- 999.6783 1067.2644 1195.3904 Red. masses -- 1.6625 1.8194 2.0452 Frc consts -- 0.9789 1.2210 1.7219 IR Inten -- 120.6417 13.4895 334.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 0.00 -0.00 0.00 -0.17 -0.10 -0.04 -0.00 2 6 -0.10 0.02 -0.00 -0.00 -0.00 0.20 0.19 0.00 0.00 3 8 0.12 0.05 0.00 0.00 0.00 -0.03 -0.11 -0.12 -0.00 4 1 -0.16 -0.19 -0.00 0.00 -0.00 -0.00 0.60 0.51 -0.00 5 8 -0.00 0.04 0.00 0.00 -0.00 -0.04 0.01 0.09 -0.00 6 1 -0.38 0.52 -0.00 -0.00 0.00 0.38 -0.29 0.36 -0.00 7 1 0.46 -0.12 0.08 -0.36 0.48 0.15 0.17 0.05 0.10 8 1 0.46 -0.12 -0.08 0.36 -0.48 0.15 0.17 0.05 -0.10 10 11 12 A' A' A' Frequencies -- 1337.2415 1404.7460 1459.4475 Red. masses -- 1.7511 1.4627 1.0565 Frc consts -- 1.8450 1.7006 1.3258 IR Inten -- 55.1205 68.7203 31.3281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.00 -0.12 0.11 -0.00 0.05 0.02 -0.00 2 6 0.23 -0.00 0.00 0.11 0.00 -0.00 0.03 -0.02 -0.00 3 8 -0.05 0.06 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 4 1 -0.61 -0.46 -0.00 -0.19 -0.14 0.00 -0.04 -0.03 0.00 5 8 -0.04 -0.05 0.00 -0.02 -0.02 0.00 -0.00 0.02 0.00 6 1 -0.17 0.31 -0.00 0.13 -0.41 0.00 -0.18 0.47 0.00 7 1 -0.13 0.25 0.18 0.42 -0.35 -0.25 -0.29 -0.41 -0.34 8 1 -0.13 0.25 -0.18 0.42 -0.35 0.25 -0.29 -0.41 0.34 13 14 15 A" A' A' Frequencies -- 1465.4736 1756.4410 3052.5683 Red. masses -- 1.0438 8.7947 1.0370 Frc consts -- 1.3207 15.9859 5.6933 IR Inten -- 14.0942 599.3267 0.7933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.03 -0.07 0.00 -0.02 0.05 0.00 2 6 -0.00 0.00 -0.03 0.01 0.68 -0.00 0.00 -0.00 0.00 3 8 0.00 -0.00 0.00 0.00 -0.06 0.00 -0.00 0.00 -0.00 4 1 0.00 0.00 0.01 0.38 0.29 -0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.06 -0.41 -0.00 -0.00 -0.00 0.00 6 1 0.00 -0.00 0.72 -0.09 0.24 0.00 0.37 0.18 0.00 7 1 0.49 0.03 0.05 0.01 -0.16 -0.08 -0.07 -0.37 0.52 8 1 -0.49 -0.03 0.05 0.01 -0.16 0.08 -0.07 -0.37 -0.52 16 17 18 A" A' A' Frequencies -- 3110.3363 3158.7294 3732.1372 Red. masses -- 1.0999 1.1030 1.0646 Frc consts -- 6.2694 6.4843 8.7364 IR Inten -- 3.2357 7.8698 109.8994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.07 -0.06 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.05 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.67 0.74 0.00 5 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 0.00 0.00 -0.02 0.83 0.38 0.00 -0.00 -0.00 0.00 7 1 -0.08 -0.42 0.56 0.02 0.16 -0.23 -0.00 -0.00 0.00 8 1 0.08 0.42 0.56 0.02 0.16 0.23 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 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 1 and mass 1.00783 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 -- 158.648348 190.804899 338.301928 X 0.776850 0.629685 0.000000 Y -0.629685 0.776850 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54595 0.45394 0.25603 Rotational constants (GHZ): 11.37573 9.45857 5.33471 Zero-point vibrational energy 160768.2 (Joules/Mol) 38.42453 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.42 620.56 784.68 839.33 933.34 (Kelvin) 1241.84 1438.31 1535.56 1719.90 1923.99 2021.12 2099.82 2108.49 2527.13 4391.96 4475.08 4544.71 5369.71 Zero-point correction= 0.061233 (Hartree/Particle) Thermal correction to Energy= 0.065817 Thermal correction to Enthalpy= 0.066761 Thermal correction to Gibbs Free Energy= 0.033987 Sum of electronic and zero-point Energies= -229.116308 Sum of electronic and thermal Energies= -229.111725 Sum of electronic and thermal Enthalpies= -229.110780 Sum of electronic and thermal Free Energies= -229.143554 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.301 14.364 68.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.842 Vibrational 39.523 8.402 6.941 Vibration 1 0.598 1.970 4.239 Vibration 2 0.792 1.402 0.854 Vibration 3 0.901 1.150 0.554 Vibration 4 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.232735D-15 -15.633138 -35.996630 Total V=0 0.340596D+13 12.532239 28.856547 Vib (Bot) 0.351513D-27 -27.454058 -63.215305 Vib (Bot) 1 0.307864D+01 0.488359 1.124489 Vib (Bot) 2 0.403564D+00 -0.394088 -0.907421 Vib (Bot) 3 0.289025D+00 -0.539065 -1.241243 Vib (Bot) 4 0.260333D+00 -0.584472 -1.345796 Vib (V=0) 0.514421D+01 0.711319 1.637872 Vib (V=0) 1 0.361898D+01 0.558586 1.286193 Vib (V=0) 2 0.114254D+01 0.057873 0.133258 Vib (V=0) 3 0.107753D+01 0.032427 0.074667 Vib (V=0) 4 0.106371D+01 0.026825 0.061766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.362252D+05 4.559010 10.497509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068540 0.000000000 0.000138674 2 6 -0.000125146 -0.000000000 0.000078923 3 8 -0.000002765 0.000000000 0.000123769 4 1 -0.000030959 -0.000000000 -0.000269429 5 8 0.000142871 0.000000000 -0.000083380 6 1 0.000028553 -0.000000000 -0.000003877 7 1 0.000027993 -0.000000207 0.000007661 8 1 0.000027993 0.000000207 0.000007661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269429 RMS 0.000082809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262272 RMS 0.000081876 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 --- 0.00026 0.01842 0.04739 0.05409 0.05484 Eigenvalues --- 0.12341 0.13294 0.13844 0.15188 0.20515 Eigenvalues --- 0.25048 0.33572 0.33715 0.34406 0.35135 Eigenvalues --- 0.38962 0.50579 0.83153 Angle between quadratic step and forces= 44.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056831 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83424 -0.00015 0.00000 -0.00048 -0.00048 2.83376 R2 2.05306 -0.00003 0.00000 -0.00010 -0.00010 2.05296 R3 2.06256 0.00001 0.00000 0.00006 0.00006 2.06262 R4 2.06256 0.00001 0.00000 0.00006 0.00006 2.06262 R5 2.55094 -0.00009 0.00000 -0.00002 -0.00002 2.55093 R6 2.28769 -0.00016 0.00000 -0.00022 -0.00022 2.28747 R7 1.83628 -0.00026 0.00000 -0.00050 -0.00050 1.83578 A1 1.91831 0.00004 0.00000 0.00063 0.00063 1.91893 A2 1.91527 -0.00003 0.00000 -0.00026 -0.00026 1.91501 A3 1.91527 -0.00003 0.00000 -0.00026 -0.00026 1.91501 A4 1.91930 0.00001 0.00000 0.00014 0.00014 1.91944 A5 1.91930 0.00001 0.00000 0.00014 0.00014 1.91944 A6 1.87597 -0.00001 0.00000 -0.00041 -0.00041 1.87556 A7 1.95638 -0.00012 0.00000 -0.00051 -0.00051 1.95586 A8 2.19514 0.00007 0.00000 0.00044 0.00044 2.19558 A9 2.13167 0.00005 0.00000 0.00007 0.00007 2.13174 A10 1.88591 -0.00011 0.00000 -0.00051 -0.00051 1.88540 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02883 0.00002 0.00000 0.00040 0.00040 -1.02842 D4 2.11276 0.00002 0.00000 0.00040 0.00040 2.11317 D5 1.02883 -0.00002 0.00000 -0.00040 -0.00040 1.02842 D6 -2.11276 -0.00002 0.00000 -0.00040 -0.00040 -2.11317 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 0.000262 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.393172D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3499 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.2106 -DE/DX = -0.0002 ! ! R7 R(3,4) 0.9717 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 109.9108 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7368 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.7368 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9677 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9677 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0922 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 125.7723 -DE/DX = 0.0001 ! ! A9 A(3,2,5) 122.1355 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 108.0548 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.9475 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.0525 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 58.9475 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -121.0525 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 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 0.904512D+00 0.229904D+01 0.766878D+01 x 0.765439D+00 0.194555D+01 0.648966D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.481919D+00 -0.122492D+01 -0.408588D+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 0.398768D+02 0.590913D+01 0.657480D+01 aniso 0.150641D+02 0.223227D+01 0.248374D+01 xx 0.454223D+02 0.673089D+01 0.748912D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.300997D+02 0.446031D+01 0.496277D+01 zx -0.187533D+01 -0.277895D+00 -0.309200D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.441085D+02 0.653621D+01 0.727251D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.15208613 0.00000000 -0.04135774 6 2.51200240 0.00000000 -1.61098299 8 4.61985467 0.00000000 -0.17422500 1 6.07342912 0.00000000 -1.29629822 8 2.59757356 0.00000000 -3.89707361 1 -1.49911845 -0.00000000 -1.26142619 1 0.12671685 -1.66318493 1.17820953 1 0.12671685 1.66318493 1.17820953 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.904512D+00 0.229904D+01 0.766878D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.904512D+00 0.229904D+01 0.766878D+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 0.398768D+02 0.590913D+01 0.657480D+01 aniso 0.150641D+02 0.223227D+01 0.248374D+01 xx 0.427904D+02 0.634088D+01 0.705518D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.300997D+02 0.446031D+01 0.496277D+01 zx -0.218289D+00 -0.323471D-01 -0.359910D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.467404D+02 0.692621D+01 0.770645D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\10-Mar -2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H4O2 acetic acid\\0,1\C,0.0243589735,0.,0.0797667356\C ,-0.0131800511,0.,1.5791132041\O,1.224512626,0.,2.1179550575\H,1.13185 72821,0.,3.0852454585\O,-1.0127963282,0.,2.2619790202\H,-0.9875488379, 0.,-0.3156760606\H,0.563345078,0.8801195619,-0.2754417084\H,0.56334507 8,-0.8801195619,-0.2754417084\\Version=ES64L-G16RevC.01\State=1-A'\HF= -229.1775419\RMSD=1.430e-09\RMSF=8.281e-05\ZeroPoint=0.0612334\Thermal =0.0658173\ETot=-229.1117246\HTot=-229.1107804\GTot=-229.1435544\Dipol e=0.7654391,0.,-0.4819187\DipoleDeriv=0.0062432,0.,0.133099,0.,0.04536 69,0.,0.0588432,0.,-0.3629995,2.4565648,0.,-0.035509,0.,0.3304919,0.,- 0.0595916,0.,1.6912829,-1.4656497,0.,-0.3271253,0.,-0.4425628,0.,-0.61 73428,0.,-0.7423849,0.3375544,0.,0.0823326,0.,0.4028564,0.,0.0734962,0 .,0.3058365,-1.4325164,0.,0.2354616,0.,-0.4570668,0.,0.5524647,0.,-1.0 397099,-0.0582674,0.,-0.0693594,0.,0.1127666,0.,-0.0255405,0.,0.043173 1,0.0780356,-0.0776459,-0.0094498,-0.081592,0.004074,0.051894,0.008835 4,0.0083209,0.0524009,0.0780356,0.0776459,-0.0094498,0.081592,0.004074 ,-0.051894,0.0088354,-0.0083209,0.0524009\Polar=45.4222693,0.,30.09968 3,-1.8753311,0.,44.1085022\Quadrupole=-3.5107162,0.301617,3.2090992,0. ,2.9204077,0.\PG=CS [SG(C2H2O2),X(H2)]\NImag=0\\0.60606254,0.,0.530582 96,0.02145809,0.,0.47704571,-0.07911846,0.,-0.00965540,0.74953547,0.,- 0.09266857,0.,0.,0.23315233,-0.00904398,0.,-0.19327157,-0.18172012,0., 0.72757034,-0.00494684,0.,-0.01165334,-0.19861859,0.,-0.04493456,0.379 21849,0.,0.01164159,0.,0.,-0.06416626,0.,0.,0.03673993,-0.04216217,0., -0.02826707,-0.06164635,0.,-0.15988272,0.01641820,0.,0.63159786,-0.005 56216,0.,-0.00132123,0.00210992,0.,-0.05498248,-0.05377909,0.,0.080873 76,0.05317452,0.,0.00373661,0.,0.,0.00256638,0.,0.,-0.01489056,0.,0.,0 .01230295,-0.00414449,0.,0.00234472,-0.00897650,0.,-0.02916974,0.03302 949,0.,-0.47492706,-0.02993654,0.,0.49955265,-0.00745498,0.,0.01894623 ,-0.46731961,0.,0.28051344,-0.12177572,0.,0.00984618,0.00379050,0.,0.0 0906280,0.58775261,0.,0.02685845,0.,0.,-0.07826747,0.,0.,0.02874204,0. ,0.,-0.00510287,0.,0.,0.03003843,0.04298492,0.,-0.02750585,0.25875775, 0.,-0.31855430,0.00962037,0.,0.03920935,0.00646478,0.,0.00210002,-0.32 029984,0.,0.31304590,-0.29028821,0.,-0.09574771,0.00024424,0.,0.003400 93,0.00105241,0.,0.00014255,0.00020497,0.,0.00018955,0.00182852,0.,0.0 0034478,0.31014182,0.,-0.04683593,0.,0.,-0.00308301,0.,0.,0.00116629,0 .,0.,0.00092739,0.,0.,-0.00031973,0.,0.,0.04490992,-0.08713823,0.,-0.0 8317381,-0.03333805,0.,-0.00969101,-0.00084516,0.,-0.00879685,-0.00146 667,0.,-0.00067728,0.00068903,0.,0.00359463,0.10094355,0.,0.09059707,- 0.10934595,-0.10934293,0.03898668,-0.00341649,0.00146144,0.00338338,-0 .00057533,-0.00022690,-0.00173609,0.00003067,0.00015408,0.00038784,0.0 0158935,-0.00006230,0.00106362,-0.01159188,-0.02318952,0.01057777,0.11 511279,-0.10831196,-0.21665756,0.07162145,0.00060420,0.00123329,-0.000 54063,0.00024834,0.00038349,-0.00017655,0.00012723,0.00023005,0.000173 86,0.00096733,-0.00097442,-0.00098046,0.00105144,0.00161754,-0.0017760 0,0.11825979,0.23476953,0.03902293,0.07212890,-0.07358606,0.01828933,0 .03204119,-0.00850050,-0.00081750,-0.00211665,0.00053325,0.00018419,-0 .00086493,0.00038835,0.00062107,-0.00444481,-0.00594488,-0.00463683,-0 .01080380,0.00407362,-0.04647361,-0.07713079,0.07913481,-0.10934595,0. 10934293,0.03898668,-0.00341649,-0.00146144,0.00338338,-0.00057533,0.0 0022690,-0.00173609,0.00003067,-0.00015408,0.00038784,0.00158935,0.000 06230,0.00106362,-0.01159188,0.02318952,0.01057777,0.00819684,-0.01294 635,-0.00618958,0.11511279,0.10831196,-0.21665756,-0.07162145,-0.00060 420,0.00123329,0.00054063,-0.00024834,0.00038349,0.00017655,-0.0001272 3,0.00023005,-0.00017386,-0.00096733,-0.00097442,0.00098046,-0.0010514 4,0.00161754,0.00177600,0.01294635,-0.02060191,-0.00880911,-0.11825979 ,0.23476953,0.03902293,-0.07212890,-0.07358606,0.01828933,-0.03204119, -0.00850050,-0.00081750,0.00211665,0.00053325,0.00018419,0.00086493,0. 00038835,0.00062107,0.00444481,-0.00594488,-0.00463683,0.01080380,0.00 407362,-0.00618958,0.00880911,0.00390141,-0.04647361,0.07713079,0.0791 3481\\0.00006854,0.,-0.00013867,0.00012515,0.,-0.00007892,0.00000277,0 .,-0.00012377,0.00003096,0.,0.00026943,-0.00014287,0.,0.00008338,-0.00 002855,0.,0.00000388,-0.00002799,0.00000021,-0.00000766,-0.00002799,-0 .00000021,-0.00000766\\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 2 minutes 20.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 20.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 10:45:46 2023.