Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556247/Gau-20272.inp" -scrdir="/scratch/webmo-13362/556247/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20273. 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 23-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; ------ C4H2O3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 O 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.275 B6 1.275 B7 1.09 B8 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4245 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,7) 1.275 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(5,6) 1.275 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 132.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,7) 132.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.0 estimate D2E/DX2 ! ! A12 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 132.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 48 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 1.424500 3 6 0 1.354780 0.000000 1.864695 4 8 0 2.192080 0.000000 0.712250 5 6 0 1.354780 0.000000 -0.440195 6 8 0 1.619867 0.000000 -1.687333 7 8 0 1.619867 0.000000 3.111833 8 1 0 -0.943968 0.000000 1.969500 9 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.304889 1.424500 0.000000 4 O 2.304889 2.304889 1.424500 0.000000 5 C 1.424500 2.304889 2.304889 1.424500 0.000000 6 O 2.339030 3.508201 3.561906 2.466866 1.275000 7 O 3.508201 2.339030 1.275000 2.466866 3.561906 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 9 6 O 0.000000 7 O 4.799166 0.000000 8 H 4.466058 2.806809 0.000000 9 H 2.806809 4.466058 2.514500 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.712250 -1.156479 2 6 0 -0.000000 -0.712250 -1.156479 3 6 0 0.000000 -1.152445 0.198301 4 8 0 -0.000000 0.000000 1.035601 5 6 0 0.000000 1.152445 0.198301 6 8 0 0.000000 2.399583 0.463389 7 8 0 -0.000000 -2.399583 0.463389 8 1 0 0.000000 -1.257250 -2.100447 9 1 0 0.000000 1.257250 -2.100447 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6826355 2.1836875 1.7003776 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.4675035644 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.54D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=29206730. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.243633931 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.24872 -19.19129 -19.19129 -10.36867 -10.36865 Alpha occ. eigenvalues -- -10.26116 -10.26069 -1.13921 -1.05595 -1.03423 Alpha occ. eigenvalues -- -0.85028 -0.72947 -0.64132 -0.61375 -0.51631 Alpha occ. eigenvalues -- -0.50197 -0.49271 -0.45555 -0.45227 -0.42569 Alpha occ. eigenvalues -- -0.41235 -0.35228 -0.31405 -0.31228 -0.30794 Alpha virt. eigenvalues -- -0.14456 0.00429 0.03366 0.06494 0.09149 Alpha virt. eigenvalues -- 0.11588 0.16963 0.22869 0.22952 0.31639 Alpha virt. eigenvalues -- 0.37183 0.40121 0.47325 0.48656 0.51986 Alpha virt. eigenvalues -- 0.54362 0.55625 0.55998 0.56470 0.56908 Alpha virt. eigenvalues -- 0.58705 0.63103 0.72275 0.74558 0.77653 Alpha virt. eigenvalues -- 0.81738 0.82940 0.89852 0.90230 0.92089 Alpha virt. eigenvalues -- 0.98274 0.99465 1.01500 1.02874 1.07266 Alpha virt. eigenvalues -- 1.10237 1.11387 1.29019 1.29478 1.32203 Alpha virt. eigenvalues -- 1.34211 1.37183 1.44497 1.44874 1.46744 Alpha virt. eigenvalues -- 1.56929 1.67621 1.71341 1.71562 1.74582 Alpha virt. eigenvalues -- 1.75777 1.77893 1.79960 1.83634 1.89587 Alpha virt. eigenvalues -- 1.91694 1.97012 2.01588 2.02039 2.04242 Alpha virt. eigenvalues -- 2.16565 2.18734 2.22399 2.32325 2.40975 Alpha virt. eigenvalues -- 2.43933 2.54055 2.55578 2.56602 2.60354 Alpha virt. eigenvalues -- 2.69019 2.79293 2.79609 2.84322 2.95231 Alpha virt. eigenvalues -- 3.01608 3.17242 3.84866 3.95430 4.02128 Alpha virt. eigenvalues -- 4.33545 4.35816 4.40877 4.63949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255137 0.410008 -0.023297 -0.092588 0.349859 -0.075519 2 C 0.410008 5.255137 0.349859 -0.092588 -0.023297 0.005054 3 C -0.023297 0.349859 4.356007 0.215063 -0.035402 -0.000512 4 O -0.092588 -0.092588 0.215063 8.313906 0.215063 -0.033380 5 C 0.349859 -0.023297 -0.035402 0.215063 4.356007 0.505916 6 O -0.075519 0.005054 -0.000512 -0.033380 0.505916 8.044969 7 O 0.005054 -0.075519 0.505916 -0.033380 -0.000512 -0.000007 8 H -0.034889 0.363983 -0.025605 0.002067 0.004356 -0.000052 9 H 0.363983 -0.034889 0.004356 0.002067 -0.025605 -0.002487 7 8 9 1 C 0.005054 -0.034889 0.363983 2 C -0.075519 0.363983 -0.034889 3 C 0.505916 -0.025605 0.004356 4 O -0.033380 0.002067 0.002067 5 C -0.000512 0.004356 -0.025605 6 O -0.000007 -0.000052 -0.002487 7 O 8.044969 -0.002487 -0.000052 8 H -0.002487 0.497949 -0.001553 9 H -0.000052 -0.001553 0.497949 Mulliken charges: 1 1 C -0.157747 2 C -0.157747 3 C 0.653615 4 O -0.496230 5 C 0.653615 6 O -0.443983 7 O -0.443983 8 H 0.196230 9 H 0.196230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038482 2 C 0.038482 3 C 0.653615 4 O -0.496230 5 C 0.653615 6 O -0.443983 7 O -0.443983 Electronic spatial extent (au): = 642.7525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.6674 Tot= 3.6674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1211 YY= -49.4806 ZZ= -34.9875 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4086 YY= -8.9508 ZZ= 5.5422 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.4008 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8588 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.2528 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.7944 YYYY= -620.7829 ZZZZ= -175.5833 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -90.0441 XXZZ= -40.5601 YYZZ= -116.1726 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.684675035644D+02 E-N=-1.423892207826D+03 KE= 3.753633297103D+02 Symmetry A1 KE= 2.138405757755D+02 Symmetry A2 KE= 3.479027216784D+00 Symmetry B1 KE= 1.064509220698D+01 Symmetry B2 KE= 1.473986345111D+02 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 -0.038330457 -0.000000000 0.098900129 2 6 -0.038330457 -0.000000000 -0.098900129 3 6 0.009218972 0.000000000 0.088588954 4 8 0.006387197 -0.000000000 -0.000000000 5 6 0.009218972 0.000000000 -0.088588954 6 8 0.012610554 -0.000000000 0.098828586 7 8 0.012610554 -0.000000000 -0.098828586 8 1 0.013307332 0.000000000 0.009667487 9 1 0.013307332 0.000000000 -0.009667487 ------------------------------------------------------------------- Cartesian Forces: Max 0.098900129 RMS 0.046667072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094047063 RMS 0.029397301 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01491 0.01587 0.01611 0.01743 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.22803 0.24729 Eigenvalues --- 0.25000 0.25000 0.34813 0.34813 0.37897 Eigenvalues --- 0.38204 0.41790 0.41790 0.41790 0.74643 Eigenvalues --- 0.74643 RFO step: Lambda=-6.30177477D-02 EMin= 1.49133042D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.06639630 RMS(Int)= 0.00300270 Iteration 2 RMS(Cart)= 0.00320646 RMS(Int)= 0.00004218 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00004165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004165 ClnCor: largest displacement from symmetrization is 8.20D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.06530 0.00000 -0.10653 -0.10646 2.58545 R2 2.69191 0.03119 0.00000 0.05083 0.05085 2.74277 R3 2.05980 -0.00669 0.00000 -0.01276 -0.01276 2.04704 R4 2.69191 0.03119 0.00000 0.05083 0.05085 2.74277 R5 2.05980 -0.00669 0.00000 -0.01276 -0.01276 2.04704 R6 2.69191 -0.02577 0.00000 -0.04195 -0.04201 2.64991 R7 2.40940 -0.09405 0.00000 -0.09109 -0.09109 2.31831 R8 2.69191 -0.02577 0.00000 -0.04195 -0.04201 2.64991 R9 2.40940 -0.09405 0.00000 -0.09109 -0.09109 2.31831 A1 1.88496 -0.00232 0.00000 -0.00634 -0.00624 1.87871 A2 2.09440 0.01663 0.00000 0.05758 0.05753 2.15192 A3 2.30383 -0.01432 0.00000 -0.05123 -0.05128 2.25255 A4 1.88496 -0.00232 0.00000 -0.00634 -0.00624 1.87871 A5 2.09440 0.01663 0.00000 0.05758 0.05753 2.15192 A6 2.30383 -0.01432 0.00000 -0.05123 -0.05128 2.25255 A7 1.88496 0.00744 0.00000 0.01890 0.01887 1.90383 A8 2.09440 0.03589 0.00000 0.08977 0.08979 2.18418 A9 2.30383 -0.04333 0.00000 -0.10867 -0.10866 2.19518 A10 1.88496 -0.01024 0.00000 -0.02510 -0.02525 1.85970 A11 1.88496 0.00744 0.00000 0.01890 0.01887 1.90383 A12 2.09440 0.03589 0.00000 0.08977 0.08979 2.18418 A13 2.30383 -0.04333 0.00000 -0.10867 -0.10866 2.19518 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.094047 0.000450 NO RMS Force 0.029397 0.000300 NO Maximum Displacement 0.199589 0.001800 NO RMS Displacement 0.066125 0.001200 NO Predicted change in Energy=-3.287502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047537 -0.000000 0.028169 2 6 0 -0.047537 0.000000 1.396331 3 6 0 1.335610 0.000000 1.836214 4 8 0 2.174103 -0.000000 0.712250 5 6 0 1.335610 -0.000000 -0.411714 6 8 0 1.704560 -0.000000 -1.581715 7 8 0 1.704560 0.000000 3.006215 8 1 0 -0.952965 0.000000 1.990996 9 1 0 -0.952965 -0.000000 -0.566496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368163 0.000000 3 C 2.276428 1.451411 0.000000 4 O 2.324575 2.324575 1.402271 0.000000 5 C 1.451411 2.276428 2.247927 1.402271 0.000000 6 O 2.379405 3.455228 3.437784 2.341526 1.226795 7 O 3.455228 2.379405 1.226795 2.341526 3.437784 8 H 2.161595 1.083248 2.293804 3.378424 3.318221 9 H 1.083248 2.161595 3.318221 3.378424 2.293804 6 7 8 9 6 O 0.000000 7 O 4.587930 0.000000 8 H 4.452719 2.844838 0.000000 9 H 2.844838 4.452719 2.557493 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.684081 -1.211871 2 6 0 -0.000000 -0.684081 -1.211871 3 6 0 0.000000 -1.123964 0.171276 4 8 0 0.000000 0.000000 1.009768 5 6 0 0.000000 1.123964 0.171276 6 8 0 -0.000000 2.293965 0.540225 7 8 0 -0.000000 -2.293965 0.540225 8 1 0 0.000000 -1.278746 -2.117300 9 1 0 0.000000 1.278746 -2.117300 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1732767 2.3706064 1.7817712 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.0900274085 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.31D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556247/Gau-20273.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=29206730. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.279757222 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0093 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 -0.020059519 -0.000000000 0.049575873 2 6 -0.020059519 -0.000000000 -0.049575873 3 6 0.013695137 0.000000000 0.052860339 4 8 -0.006286220 -0.000000000 -0.000000000 5 6 0.013695137 0.000000000 -0.052860339 6 8 0.002138455 -0.000000000 0.042999032 7 8 0.002138455 -0.000000000 -0.042999032 8 1 0.007369037 0.000000000 0.008575527 9 1 0.007369037 0.000000000 -0.008575527 ------------------------------------------------------------------- Cartesian Forces: Max 0.052860339 RMS 0.024103195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040365287 RMS 0.012935544 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.61D-02 DEPred=-3.29D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01493 0.01616 0.01640 0.01744 0.01765 Eigenvalues --- 0.01765 0.14667 0.16000 0.22576 0.22783 Eigenvalues --- 0.25000 0.27864 0.34813 0.34894 0.37683 Eigenvalues --- 0.38286 0.39944 0.41790 0.43449 0.68283 Eigenvalues --- 0.74643 RFO step: Lambda=-4.25493588D-03 EMin= 1.49270298D-02 Quartic linear search produced a step of 0.59800. Iteration 1 RMS(Cart)= 0.04502100 RMS(Int)= 0.00185650 Iteration 2 RMS(Cart)= 0.00203425 RMS(Int)= 0.00008833 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00008832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008832 ClnCor: largest displacement from symmetrization is 4.30D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58545 -0.02293 -0.06366 0.00852 -0.05530 2.53016 R2 2.74277 0.01757 0.03041 0.02088 0.05124 2.79401 R3 2.04704 -0.00145 -0.00763 0.00542 -0.00221 2.04483 R4 2.74277 0.01757 0.03041 0.02088 0.05124 2.79401 R5 2.04704 -0.00145 -0.00763 0.00542 -0.00221 2.04483 R6 2.64991 -0.00846 -0.02512 0.00570 -0.01930 2.63061 R7 2.31831 -0.04037 -0.05447 -0.01331 -0.06779 2.25052 R8 2.64991 -0.00846 -0.02512 0.00570 -0.01930 2.63061 R9 2.31831 -0.04037 -0.05447 -0.01331 -0.06779 2.25052 A1 1.87871 0.00132 -0.00373 0.01543 0.01148 1.89019 A2 2.15192 0.01082 0.03440 0.03576 0.07026 2.22219 A3 2.25255 -0.01214 -0.03067 -0.05118 -0.08175 2.17081 A4 1.87871 0.00132 -0.00373 0.01543 0.01148 1.89019 A5 2.15192 0.01082 0.03440 0.03576 0.07026 2.22219 A6 2.25255 -0.01214 -0.03067 -0.05118 -0.08175 2.17081 A7 1.90383 -0.00391 0.01128 -0.04467 -0.03333 1.87050 A8 2.18418 0.01931 0.05369 0.02760 0.08127 2.26545 A9 2.19518 -0.01540 -0.06498 0.01707 -0.04793 2.14724 A10 1.85970 0.00517 -0.01510 0.05849 0.04370 1.90340 A11 1.90383 -0.00391 0.01128 -0.04467 -0.03333 1.87050 A12 2.18418 0.01931 0.05369 0.02760 0.08127 2.26545 A13 2.19518 -0.01540 -0.06498 0.01707 -0.04793 2.14724 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040365 0.000450 NO RMS Force 0.012936 0.000300 NO Maximum Displacement 0.104150 0.001800 NO RMS Displacement 0.044581 0.001200 NO Predicted change in Energy=-1.042999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080563 -0.000000 0.042799 2 6 0 -0.080563 0.000000 1.381701 3 6 0 1.323188 0.000000 1.845948 4 8 0 2.130999 0.000000 0.712250 5 6 0 1.323188 -0.000000 -0.421448 6 8 0 1.759673 -0.000000 -1.529502 7 8 0 1.759673 0.000000 2.954002 8 1 0 -0.941078 0.000000 2.037756 9 1 0 -0.941078 -0.000000 -0.613256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338901 0.000000 3 C 2.285140 1.478527 0.000000 4 O 2.310665 2.310665 1.392060 0.000000 5 C 1.478527 2.285140 2.267397 1.392060 0.000000 6 O 2.420455 3.444063 3.403555 2.272297 1.190925 7 O 3.444063 2.420455 1.190925 2.272297 3.403555 8 H 2.172634 1.082079 2.272376 3.345837 3.342841 9 H 1.082079 2.172634 3.342841 3.345837 2.272376 6 7 8 9 6 O 0.000000 7 O 4.483504 0.000000 8 H 4.474303 2.851941 0.000000 9 H 2.851941 4.474303 2.651012 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.669451 -1.245205 2 6 0 -0.000000 -0.669451 -1.245205 3 6 0 0.000000 -1.133698 0.158546 4 8 0 0.000000 -0.000000 0.966357 5 6 0 0.000000 1.133698 0.158546 6 8 0 -0.000000 2.241752 0.595031 7 8 0 -0.000000 -2.241752 0.595031 8 1 0 0.000000 -1.325506 -2.105720 9 1 0 0.000000 1.325506 -2.105720 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9382460 2.4544012 1.8130394 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.3122394798 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.19D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556247/Gau-20273.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=29206730. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288842488 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0085 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 -0.008793422 -0.000000000 0.007558200 2 6 -0.008793422 -0.000000000 -0.007558200 3 6 -0.002273473 0.000000000 -0.008132202 4 8 0.005838420 -0.000000000 0.000000000 5 6 -0.002273473 0.000000000 0.008132202 6 8 0.006042843 -0.000000000 -0.011860314 7 8 0.006042843 -0.000000000 0.011860314 8 1 0.002104842 0.000000000 0.002941001 9 1 0.002104842 0.000000000 -0.002941001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860314 RMS 0.005531449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013249765 RMS 0.003779777 Search for a local minimum. Step number 3 out of a maximum of 48 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= -9.09D-03 DEPred=-1.04D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4853D-01 7.5711D-01 Trust test= 8.71D-01 RLast= 2.52D-01 DXMaxT set to 7.57D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01488 0.01634 0.01659 0.01745 0.01765 Eigenvalues --- 0.01765 0.14122 0.16000 0.22749 0.24079 Eigenvalues --- 0.25000 0.27824 0.34813 0.34897 0.37763 Eigenvalues --- 0.37885 0.38472 0.41790 0.44553 0.74643 Eigenvalues --- 0.84419 RFO step: Lambda=-1.16766446D-03 EMin= 1.48800130D-02 Quartic linear search produced a step of 0.01150. Iteration 1 RMS(Cart)= 0.01196482 RMS(Int)= 0.00017141 Iteration 2 RMS(Cart)= 0.00015621 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53016 -0.00150 -0.00064 -0.00618 -0.00682 2.52334 R2 2.79401 0.00733 0.00059 0.01932 0.01991 2.81392 R3 2.04483 0.00011 -0.00003 0.00009 0.00006 2.04490 R4 2.79401 0.00733 0.00059 0.01932 0.01991 2.81392 R5 2.04483 0.00011 -0.00003 0.00009 0.00006 2.04490 R6 2.63061 0.00219 -0.00022 0.00426 0.00404 2.63465 R7 2.25052 0.01325 -0.00078 0.01516 0.01438 2.26490 R8 2.63061 0.00219 -0.00022 0.00426 0.00404 2.63465 R9 2.25052 0.01325 -0.00078 0.01516 0.01438 2.26490 A1 1.89019 -0.00044 0.00013 -0.00178 -0.00164 1.88855 A2 2.22219 0.00392 0.00081 0.02609 0.02690 2.24908 A3 2.17081 -0.00347 -0.00094 -0.02431 -0.02525 2.14556 A4 1.89019 -0.00044 0.00013 -0.00178 -0.00164 1.88855 A5 2.22219 0.00392 0.00081 0.02609 0.02690 2.24908 A6 2.17081 -0.00347 -0.00094 -0.02431 -0.02525 2.14556 A7 1.87050 0.00137 -0.00038 0.00519 0.00481 1.87530 A8 2.26545 0.00075 0.00093 0.00578 0.00672 2.27216 A9 2.14724 -0.00212 -0.00055 -0.01097 -0.01152 2.13572 A10 1.90340 -0.00184 0.00050 -0.00683 -0.00632 1.89708 A11 1.87050 0.00137 -0.00038 0.00519 0.00481 1.87530 A12 2.26545 0.00075 0.00093 0.00578 0.00672 2.27216 A13 2.14724 -0.00212 -0.00055 -0.01097 -0.01152 2.13572 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013250 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.039911 0.001800 NO RMS Displacement 0.011915 0.001200 NO Predicted change in Energy=-5.898762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093754 -0.000000 0.044604 2 6 0 -0.093754 0.000000 1.379896 3 6 0 1.320765 0.000000 1.845126 4 8 0 2.133403 0.000000 0.712250 5 6 0 1.320765 -0.000000 -0.420626 6 8 0 1.769348 -0.000000 -1.532049 7 8 0 1.769348 0.000000 2.956549 8 1 0 -0.936341 0.000000 2.058876 9 1 0 -0.936341 -0.000000 -0.634376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335292 0.000000 3 C 2.289704 1.489061 0.000000 4 O 2.325076 2.325076 1.394198 0.000000 5 C 1.489061 2.289704 2.265751 1.394198 0.000000 6 O 2.440693 3.456960 3.406837 2.273635 1.198536 7 O 3.456960 2.440693 1.198536 2.273635 3.406837 8 H 2.183403 1.082113 2.267205 3.352124 3.352978 9 H 1.082113 2.183403 3.352978 3.352124 2.267205 6 7 8 9 6 O 0.000000 7 O 4.488598 0.000000 8 H 4.496165 2.850714 0.000000 9 H 2.850714 4.496165 2.693253 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667646 -1.258319 2 6 0 -0.000000 -0.667646 -1.258319 3 6 0 -0.000000 -1.132876 0.156200 4 8 0 -0.000000 0.000000 0.968838 5 6 0 0.000000 1.132876 0.156200 6 8 0 0.000000 2.244299 0.604783 7 8 0 -0.000000 -2.244299 0.604783 8 1 0 -0.000000 -1.346626 -2.100906 9 1 0 0.000000 1.346626 -2.100906 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8275163 2.4499202 1.8029625 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3788211259 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556247/Gau-20273.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=29206730. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289466760 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0088 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 -0.001455950 -0.000000000 0.000124304 2 6 -0.001455950 -0.000000000 -0.000124304 3 6 0.002590530 0.000000000 0.001063884 4 8 -0.000825590 -0.000000000 -0.000000000 5 6 0.002590530 0.000000000 -0.001063884 6 8 -0.001530459 -0.000000000 0.000695358 7 8 -0.001530459 -0.000000000 -0.000695358 8 1 0.000808674 0.000000000 0.001126722 9 1 0.000808674 0.000000000 -0.001126722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590530 RMS 0.001056480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523234 RMS 0.000726519 Search for a local minimum. Step number 4 out of a maximum of 48 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= -6.24D-04 DEPred=-5.90D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2733D+00 2.0023D-01 Trust test= 1.06D+00 RLast= 6.67D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01489 0.01637 0.01662 0.01746 0.01765 Eigenvalues --- 0.01765 0.10854 0.16000 0.22747 0.24800 Eigenvalues --- 0.25000 0.29847 0.34813 0.34899 0.37211 Eigenvalues --- 0.37745 0.39421 0.41790 0.45015 0.74643 Eigenvalues --- 0.90317 RFO step: Lambda=-9.77349543D-05 EMin= 1.48933783D-02 Quartic linear search produced a step of 0.07927. Iteration 1 RMS(Cart)= 0.00608142 RMS(Int)= 0.00004095 Iteration 2 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 5.94D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52334 0.00107 -0.00054 0.00170 0.00116 2.52450 R2 2.81392 0.00064 0.00158 0.00267 0.00425 2.81817 R3 2.04490 0.00008 0.00001 0.00014 0.00014 2.04504 R4 2.81392 0.00064 0.00158 0.00267 0.00425 2.81817 R5 2.04490 0.00008 0.00001 0.00014 0.00014 2.04504 R6 2.63465 0.00000 0.00032 -0.00047 -0.00015 2.63450 R7 2.26490 -0.00122 0.00114 -0.00271 -0.00157 2.26333 R8 2.63465 0.00000 0.00032 -0.00047 -0.00015 2.63450 R9 2.26490 -0.00122 0.00114 -0.00271 -0.00157 2.26333 A1 1.88855 -0.00021 -0.00013 -0.00066 -0.00079 1.88776 A2 2.24908 0.00152 0.00213 0.01106 0.01319 2.26227 A3 2.14556 -0.00131 -0.00200 -0.01040 -0.01241 2.13315 A4 1.88855 -0.00021 -0.00013 -0.00066 -0.00079 1.88776 A5 2.24908 0.00152 0.00213 0.01106 0.01319 2.26227 A6 2.14556 -0.00131 -0.00200 -0.01040 -0.01241 2.13315 A7 1.87530 0.00011 0.00038 0.00045 0.00084 1.87614 A8 2.27216 -0.00137 0.00053 -0.00480 -0.00427 2.26790 A9 2.13572 0.00126 -0.00091 0.00434 0.00343 2.13915 A10 1.89708 0.00020 -0.00050 0.00041 -0.00010 1.89698 A11 1.87530 0.00011 0.00038 0.00045 0.00084 1.87614 A12 2.27216 -0.00137 0.00053 -0.00480 -0.00427 2.26790 A13 2.13572 0.00126 -0.00091 0.00434 0.00343 2.13915 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.021567 0.001800 NO RMS Displacement 0.006076 0.001200 NO Predicted change in Energy=-5.171023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096211 -0.000000 0.044296 2 6 0 -0.096211 0.000000 1.380204 3 6 0 1.320811 0.000000 1.845021 4 8 0 2.133457 0.000000 0.712250 5 6 0 1.320811 -0.000000 -0.420521 6 8 0 1.765216 -0.000000 -1.532727 7 8 0 1.765216 0.000000 2.957227 8 1 0 -0.929825 0.000000 2.070289 9 1 0 -0.929825 -0.000000 -0.645789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335908 0.000000 3 C 2.291410 1.491310 0.000000 4 O 2.327570 2.327570 1.394118 0.000000 5 C 1.491310 2.291410 2.265542 1.394118 0.000000 6 O 2.439654 3.456888 3.406857 2.274978 1.197705 7 O 3.456888 2.439654 1.197705 2.274978 3.406857 8 H 2.190790 1.082188 2.261881 3.350816 3.357007 9 H 1.082188 2.190790 3.357007 3.350816 2.261881 6 7 8 9 6 O 0.000000 7 O 4.489954 0.000000 8 H 4.499441 2.837235 0.000000 9 H 2.837235 4.499441 2.716078 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667954 -1.259144 2 6 0 -0.000000 -0.667954 -1.259144 3 6 0 -0.000000 -1.132771 0.157878 4 8 0 -0.000000 0.000000 0.970524 5 6 0 0.000000 1.132771 0.157878 6 8 0 -0.000000 2.244977 0.602283 7 8 0 -0.000000 -2.244977 0.602283 8 1 0 0.000000 -1.358039 -2.092758 9 1 0 0.000000 1.358039 -2.092758 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8320649 2.4479769 1.8022265 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3255376867 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556247/Gau-20273.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=29206730. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289529328 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0088 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 -0.000021082 -0.000000000 0.000192591 2 6 -0.000021082 -0.000000000 -0.000192591 3 6 0.000584174 0.000000000 -0.000613921 4 8 -0.000390555 -0.000000000 -0.000000000 5 6 0.000584174 0.000000000 0.000613921 6 8 -0.000507503 -0.000000000 -0.000226162 7 8 -0.000507503 -0.000000000 0.000226162 8 1 0.000139689 0.000000000 0.000209617 9 1 0.000139689 0.000000000 -0.000209617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613921 RMS 0.000298654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694923 RMS 0.000238709 Search for a local minimum. Step number 5 out of a maximum of 48 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= -6.26D-05 DEPred=-5.17D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.2733D+00 8.2761D-02 Trust test= 1.21D+00 RLast= 2.76D-02 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01490 0.01636 0.01661 0.01746 0.01765 Eigenvalues --- 0.01765 0.09341 0.16000 0.22747 0.23178 Eigenvalues --- 0.25000 0.28215 0.34813 0.34873 0.37744 Eigenvalues --- 0.37948 0.39284 0.41790 0.45999 0.74643 Eigenvalues --- 0.90989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.18497219D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28543 -0.28543 Iteration 1 RMS(Cart)= 0.00212743 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 9.88D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52450 -0.00026 0.00033 -0.00133 -0.00099 2.52351 R2 2.81817 -0.00020 0.00121 -0.00114 0.00007 2.81824 R3 2.04504 0.00003 0.00004 0.00003 0.00007 2.04511 R4 2.81817 -0.00020 0.00121 -0.00114 0.00007 2.81824 R5 2.04504 0.00003 0.00004 0.00003 0.00007 2.04511 R6 2.63450 -0.00020 -0.00004 -0.00057 -0.00061 2.63389 R7 2.26333 0.00002 -0.00045 0.00059 0.00014 2.26348 R8 2.63450 -0.00020 -0.00004 -0.00057 -0.00061 2.63389 R9 2.26333 0.00002 -0.00045 0.00059 0.00014 2.26348 A1 1.88776 -0.00004 -0.00022 -0.00011 -0.00034 1.88742 A2 2.26227 0.00028 0.00377 -0.00028 0.00349 2.26576 A3 2.13315 -0.00023 -0.00354 0.00039 -0.00315 2.13000 A4 1.88776 -0.00004 -0.00022 -0.00011 -0.00034 1.88742 A5 2.26227 0.00028 0.00377 -0.00028 0.00349 2.26576 A6 2.13315 -0.00023 -0.00354 0.00039 -0.00315 2.13000 A7 1.87614 0.00013 0.00024 0.00068 0.00092 1.87705 A8 2.26790 -0.00069 -0.00122 -0.00216 -0.00338 2.26452 A9 2.13915 0.00056 0.00098 0.00149 0.00246 2.14161 A10 1.89698 -0.00018 -0.00003 -0.00113 -0.00115 1.89583 A11 1.87614 0.00013 0.00024 0.00068 0.00092 1.87705 A12 2.26790 -0.00069 -0.00122 -0.00216 -0.00338 2.26452 A13 2.13915 0.00056 0.00098 0.00149 0.00246 2.14161 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.005870 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-5.925262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096153 -0.000000 0.044559 2 6 0 -0.096153 0.000000 1.379941 3 6 0 1.321061 0.000000 1.844290 4 8 0 2.134173 0.000000 0.712250 5 6 0 1.321061 -0.000000 -0.419790 6 8 0 1.762110 -0.000000 -1.533414 7 8 0 1.762110 0.000000 2.957914 8 1 0 -0.927385 0.000000 2.072952 9 1 0 -0.927385 -0.000000 -0.648452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335382 0.000000 3 C 2.290749 1.491347 0.000000 4 O 2.328125 2.328125 1.393796 0.000000 5 C 1.491347 2.290749 2.264081 1.393796 0.000000 6 O 2.437855 3.455543 3.406378 2.276277 1.197782 7 O 3.455543 2.437855 1.197782 2.276277 3.406378 8 H 2.192105 1.082225 2.260043 3.350321 3.356974 9 H 1.082225 2.192105 3.356974 3.350321 2.260043 6 7 8 9 6 O 0.000000 7 O 4.491328 0.000000 8 H 4.498806 2.831349 0.000000 9 H 2.831349 4.498806 2.721404 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.667691 -1.258378 2 6 0 -0.000000 -0.667691 -1.258378 3 6 0 0.000000 -1.132040 0.158836 4 8 0 0.000000 -0.000000 0.971948 5 6 0 0.000000 1.132040 0.158836 6 8 0 0.000000 2.245664 0.599884 7 8 0 -0.000000 -2.245664 0.599884 8 1 0 -0.000000 -1.360702 -2.089610 9 1 0 0.000000 1.360702 -2.089610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425159 2.4472044 1.8025338 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3519318535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556247/Gau-20273.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=29206730. 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. SCF Done: E(RB3LYP) = -379.289535306 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 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 0.000098292 -0.000000000 -0.000329956 2 6 0.000098292 -0.000000000 0.000329956 3 6 -0.000008975 0.000000000 -0.000082449 4 8 -0.000112662 -0.000000000 -0.000000000 5 6 -0.000008975 0.000000000 0.000082449 6 8 -0.000037074 -0.000000000 0.000049518 7 8 -0.000037074 -0.000000000 -0.000049518 8 1 0.000004088 0.000000000 -0.000000300 9 1 0.000004088 0.000000000 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329956 RMS 0.000100222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254031 RMS 0.000057086 Search for a local minimum. Step number 6 out of a maximum of 48 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 6 DE= -5.98D-06 DEPred=-5.93D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-03 DXNew= 1.2733D+00 2.7520D-02 Trust test= 1.01D+00 RLast= 9.17D-03 DXMaxT set to 7.57D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01490 0.01635 0.01660 0.01746 0.01765 Eigenvalues --- 0.01765 0.09111 0.16000 0.21432 0.22748 Eigenvalues --- 0.25000 0.28420 0.34813 0.34896 0.37463 Eigenvalues --- 0.37739 0.39735 0.41790 0.48676 0.74643 Eigenvalues --- 0.90898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.07324536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04345 -0.05427 0.01082 Iteration 1 RMS(Cart)= 0.00014862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.16D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52351 0.00025 -0.00006 0.00068 0.00062 2.52413 R2 2.81824 -0.00012 -0.00004 -0.00029 -0.00033 2.81791 R3 2.04511 -0.00000 0.00000 -0.00001 -0.00001 2.04510 R4 2.81824 -0.00012 -0.00004 -0.00029 -0.00033 2.81791 R5 2.04511 -0.00000 0.00000 -0.00001 -0.00001 2.04510 R6 2.63389 -0.00008 -0.00002 -0.00020 -0.00022 2.63367 R7 2.26348 -0.00006 0.00002 -0.00005 -0.00003 2.26345 R8 2.63389 -0.00008 -0.00002 -0.00020 -0.00022 2.63367 R9 2.26348 -0.00006 0.00002 -0.00005 -0.00003 2.26345 A1 1.88742 -0.00004 -0.00001 -0.00013 -0.00014 1.88728 A2 2.26576 0.00002 0.00001 0.00005 0.00006 2.26582 A3 2.13000 0.00002 -0.00000 0.00008 0.00008 2.13008 A4 1.88742 -0.00004 -0.00001 -0.00013 -0.00014 1.88728 A5 2.26576 0.00002 0.00001 0.00005 0.00006 2.26582 A6 2.13000 0.00002 -0.00000 0.00008 0.00008 2.13008 A7 1.87705 0.00002 0.00003 0.00009 0.00012 1.87718 A8 2.26452 -0.00003 -0.00010 -0.00008 -0.00018 2.26433 A9 2.14161 0.00001 0.00007 -0.00001 0.00006 2.14167 A10 1.89583 0.00005 -0.00005 0.00008 0.00003 1.89585 A11 1.87705 0.00002 0.00003 0.00009 0.00012 1.87718 A12 2.26452 -0.00003 -0.00010 -0.00008 -0.00018 2.26433 A13 2.14161 0.00001 0.00007 -0.00001 0.00006 2.14167 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.535930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.4913 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4913 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3938 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1978 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3938 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.1978 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 108.1414 -DE/DX = 0.0 ! ! A2 A(2,1,9) 129.8185 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.0401 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1414 -DE/DX = 0.0 ! ! A5 A(1,2,8) 129.8185 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0401 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.5472 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.7473 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7055 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.6228 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.5472 -DE/DX = 0.0 ! ! A12 A(1,5,6) 129.7473 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.7055 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096153 -0.000000 0.044559 2 6 0 -0.096153 0.000000 1.379941 3 6 0 1.321061 0.000000 1.844290 4 8 0 2.134173 0.000000 0.712250 5 6 0 1.321061 -0.000000 -0.419790 6 8 0 1.762110 -0.000000 -1.533414 7 8 0 1.762110 0.000000 2.957914 8 1 0 -0.927385 0.000000 2.072952 9 1 0 -0.927385 -0.000000 -0.648452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335382 0.000000 3 C 2.290749 1.491347 0.000000 4 O 2.328125 2.328125 1.393796 0.000000 5 C 1.491347 2.290749 2.264081 1.393796 0.000000 6 O 2.437855 3.455543 3.406378 2.276277 1.197782 7 O 3.455543 2.437855 1.197782 2.276277 3.406378 8 H 2.192105 1.082225 2.260043 3.350321 3.356974 9 H 1.082225 2.192105 3.356974 3.350321 2.260043 6 7 8 9 6 O 0.000000 7 O 4.491328 0.000000 8 H 4.498806 2.831349 0.000000 9 H 2.831349 4.498806 2.721404 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667691 -1.258378 2 6 0 -0.000000 -0.667691 -1.258378 3 6 0 0.000000 -1.132040 0.158836 4 8 0 0.000000 0.000000 0.971948 5 6 0 0.000000 1.132040 0.158836 6 8 0 0.000000 2.245664 0.599884 7 8 0 -0.000000 -2.245664 0.599884 8 1 0 0.000000 -1.360702 -2.089610 9 1 0 0.000000 1.360702 -2.089610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425159 2.4472044 1.8025338 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22790 -19.18059 -19.18059 -10.35456 -10.35454 Alpha occ. eigenvalues -- -10.25822 -10.25735 -1.15246 -1.08985 -1.05185 Alpha occ. eigenvalues -- -0.85819 -0.70969 -0.64284 -0.60602 -0.52414 Alpha occ. eigenvalues -- -0.50821 -0.48820 -0.47200 -0.45192 -0.42645 Alpha occ. eigenvalues -- -0.42007 -0.34700 -0.33141 -0.32676 -0.29928 Alpha virt. eigenvalues -- -0.11708 0.02375 0.05104 0.08977 0.12217 Alpha virt. eigenvalues -- 0.14141 0.18414 0.21122 0.27816 0.29612 Alpha virt. eigenvalues -- 0.38962 0.39421 0.46756 0.48049 0.49207 Alpha virt. eigenvalues -- 0.55424 0.55908 0.58273 0.59881 0.62344 Alpha virt. eigenvalues -- 0.63888 0.64856 0.74309 0.75740 0.79813 Alpha virt. eigenvalues -- 0.80602 0.84900 0.89712 0.92559 0.95140 Alpha virt. eigenvalues -- 0.96294 0.99205 1.01924 1.02255 1.07475 Alpha virt. eigenvalues -- 1.12102 1.12776 1.29048 1.31574 1.34277 Alpha virt. eigenvalues -- 1.35579 1.41024 1.46620 1.49172 1.50479 Alpha virt. eigenvalues -- 1.59359 1.70035 1.73199 1.73922 1.76521 Alpha virt. eigenvalues -- 1.76956 1.77833 1.78243 1.79948 1.90519 Alpha virt. eigenvalues -- 1.92706 1.97055 2.03895 2.05349 2.10207 Alpha virt. eigenvalues -- 2.22301 2.24753 2.27966 2.30506 2.49418 Alpha virt. eigenvalues -- 2.50501 2.59193 2.61037 2.61883 2.66436 Alpha virt. eigenvalues -- 2.73556 2.79876 2.90847 2.95316 3.00333 Alpha virt. eigenvalues -- 3.12278 3.20096 3.93497 3.97145 4.07771 Alpha virt. eigenvalues -- 4.31362 4.33413 4.42571 4.78288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221288 0.464551 -0.028227 -0.097184 0.337160 -0.069336 2 C 0.464551 5.221288 0.337160 -0.097184 -0.028227 0.004180 3 C -0.028227 0.337160 4.302752 0.228971 -0.038041 -0.000109 4 O -0.097184 -0.097184 0.228971 8.316926 0.228971 -0.062865 5 C 0.337160 -0.028227 -0.038041 0.228971 4.302752 0.608671 6 O -0.069336 0.004180 -0.000109 -0.062865 0.608671 7.933910 7 O 0.004180 -0.069336 0.608671 -0.062865 -0.000109 -0.000026 8 H -0.029658 0.357996 -0.027268 0.002361 0.004140 -0.000037 9 H 0.357996 -0.029658 0.004140 0.002361 -0.027268 -0.000041 7 8 9 1 C 0.004180 -0.029658 0.357996 2 C -0.069336 0.357996 -0.029658 3 C 0.608671 -0.027268 0.004140 4 O -0.062865 0.002361 0.002361 5 C -0.000109 0.004140 -0.027268 6 O -0.000026 -0.000037 -0.000041 7 O 7.933910 -0.000041 -0.000037 8 H -0.000041 0.501467 -0.001872 9 H -0.000037 -0.001872 0.501467 Mulliken charges: 1 1 C -0.160769 2 C -0.160769 3 C 0.611950 4 O -0.459492 5 C 0.611950 6 O -0.414347 7 O -0.414347 8 H 0.192912 9 H 0.192912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032143 2 C 0.032143 3 C 0.611950 4 O -0.459492 5 C 0.611950 6 O -0.414347 7 O -0.414347 Electronic spatial extent (au): = 611.7499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0715 Tot= 4.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7063 YY= -46.9561 ZZ= -35.6263 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0566 YY= -7.1932 ZZ= 4.1366 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -4.4522 XYY= 0.0000 XXY= -0.0000 XXZ= 4.2864 XZZ= 0.0000 YZZ= -0.0000 YYZ= -11.1312 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0824 YYYY= -547.8197 ZZZZ= -199.1767 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -80.8996 XXZZ= -43.5480 YYZZ= -108.4985 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.743519318535D+02 E-N=-1.436248102167D+03 KE= 3.759863108019D+02 Symmetry A1 KE= 2.141188973365D+02 Symmetry A2 KE= 3.583582034072D+00 Symmetry B1 KE= 1.062129543874D+01 Symmetry B2 KE= 1.476625359925D+02 B after Tr= -0.010859 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 O,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.33538199 B2=1.49134716 B3=1.39379589 B4=1.49134716 B5=1.19778183 B6=1.19778183 B7=1.08222506 B8=1.08222506 A1=108.14135536 A2=107.54724733 A3=108.14135536 A4=129.74729002 A5=129.74729002 A6=129.81850347 A7=129.81850347 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H2O3\BESSELMAN\23-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H2O3\\0,1\C,-0.096 1528871,0.,0.0445590072\C,-0.0961528871,0.,1.3799409928\C,1.3210612565 ,0.,1.8442904514\O,2.1341734302,0.,0.71225\C,1.3210612565,0.,-0.419790 4514\O,1.7621095062,0.,-1.5334141512\O,1.7621095062,0.,2.9579141512\H, -0.9273848104,0.,2.0729522327\H,-0.9273848104,0.,-0.6484522327\\Versio n=ES64L-G16RevC.01\State=1-A1\HF=-379.2895353\RMSD=7.606e-09\RMSF=1.00 2e-04\Dipole=-1.6018683,0.,0.\Quadrupole=3.0754897,2.27248,-5.3479698, 0.,0.,0.\PG=C02V [C2(O1),SGV(C4H2O2)]\\@ The archive entry for this job was punched. ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 3 minutes 19.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 05:47:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556247/Gau-20273.chk" ------ C4H2O3 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0961528871,0.,0.0445590072 C,0,-0.0961528871,0.,1.3799409928 C,0,1.3210612565,0.,1.8442904514 O,0,2.1341734302,0.,0.71225 C,0,1.3210612565,0.,-0.4197904514 O,0,1.7621095062,0.,-1.5334141512 O,0,1.7621095062,0.,2.9579141512 H,0,-0.9273848104,0.,2.0729522327 H,0,-0.9273848104,0.,-0.6484522327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4913 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0822 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4913 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0822 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3938 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1978 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3938 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1978 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.1414 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 129.8185 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 122.0401 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1414 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 129.8185 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.0401 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.5472 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 129.7473 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.7055 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 108.6228 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 107.5472 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 129.7473 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.7055 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096153 -0.000000 0.044559 2 6 0 -0.096153 0.000000 1.379941 3 6 0 1.321061 0.000000 1.844290 4 8 0 2.134173 0.000000 0.712250 5 6 0 1.321061 -0.000000 -0.419790 6 8 0 1.762110 -0.000000 -1.533414 7 8 0 1.762110 0.000000 2.957914 8 1 0 -0.927385 0.000000 2.072952 9 1 0 -0.927385 -0.000000 -0.648452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335382 0.000000 3 C 2.290749 1.491347 0.000000 4 O 2.328125 2.328125 1.393796 0.000000 5 C 1.491347 2.290749 2.264081 1.393796 0.000000 6 O 2.437855 3.455543 3.406378 2.276277 1.197782 7 O 3.455543 2.437855 1.197782 2.276277 3.406378 8 H 2.192105 1.082225 2.260043 3.350321 3.356974 9 H 1.082225 2.192105 3.356974 3.350321 2.260043 6 7 8 9 6 O 0.000000 7 O 4.491328 0.000000 8 H 4.498806 2.831349 0.000000 9 H 2.831349 4.498806 2.721404 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.667691 -1.258378 2 6 0 -0.000000 -0.667691 -1.258378 3 6 0 -0.000000 -1.132040 0.158836 4 8 0 -0.000000 0.000000 0.971948 5 6 0 0.000000 1.132040 0.158836 6 8 0 0.000000 2.245664 0.599884 7 8 0 -0.000000 -2.245664 0.599884 8 1 0 0.000000 -1.360702 -2.089610 9 1 0 0.000000 1.360702 -2.089610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425159 2.4472044 1.8025338 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3519318535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 43 13 15 38 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 43 13 15 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/556247/Gau-20273.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=29206730. 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. SCF Done: E(RB3LYP) = -379.289535306 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111 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=29173341. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.17D-14 5.56D-09 XBig12= 1.20D+02 9.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.17D-14 5.56D-09 XBig12= 2.51D+01 1.11D+00. 18 vectors produced by pass 2 Test12= 1.17D-14 5.56D-09 XBig12= 7.86D-01 1.79D-01. 18 vectors produced by pass 3 Test12= 1.17D-14 5.56D-09 XBig12= 1.27D-02 3.69D-02. 18 vectors produced by pass 4 Test12= 1.17D-14 5.56D-09 XBig12= 9.06D-05 2.05D-03. 18 vectors produced by pass 5 Test12= 1.17D-14 5.56D-09 XBig12= 4.46D-07 2.19D-04. 13 vectors produced by pass 6 Test12= 1.17D-14 5.56D-09 XBig12= 9.67D-10 9.23D-06. 3 vectors produced by pass 7 Test12= 1.17D-14 5.56D-09 XBig12= 1.16D-12 1.95D-07. 1 vectors produced by pass 8 Test12= 1.17D-14 5.56D-09 XBig12= 1.31D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 125 with 18 vectors. Isotropic polarizability for W= 0.000000 44.15 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.22790 -19.18059 -19.18059 -10.35456 -10.35454 Alpha occ. eigenvalues -- -10.25822 -10.25735 -1.15246 -1.08985 -1.05185 Alpha occ. eigenvalues -- -0.85819 -0.70969 -0.64284 -0.60602 -0.52414 Alpha occ. eigenvalues -- -0.50821 -0.48820 -0.47200 -0.45192 -0.42645 Alpha occ. eigenvalues -- -0.42007 -0.34700 -0.33141 -0.32676 -0.29928 Alpha virt. eigenvalues -- -0.11708 0.02375 0.05104 0.08977 0.12217 Alpha virt. eigenvalues -- 0.14141 0.18414 0.21122 0.27816 0.29612 Alpha virt. eigenvalues -- 0.38962 0.39421 0.46756 0.48049 0.49207 Alpha virt. eigenvalues -- 0.55424 0.55908 0.58273 0.59881 0.62344 Alpha virt. eigenvalues -- 0.63888 0.64856 0.74309 0.75740 0.79813 Alpha virt. eigenvalues -- 0.80602 0.84900 0.89712 0.92559 0.95140 Alpha virt. eigenvalues -- 0.96294 0.99205 1.01924 1.02255 1.07475 Alpha virt. eigenvalues -- 1.12102 1.12776 1.29048 1.31574 1.34277 Alpha virt. eigenvalues -- 1.35579 1.41024 1.46620 1.49172 1.50479 Alpha virt. eigenvalues -- 1.59359 1.70035 1.73199 1.73922 1.76521 Alpha virt. eigenvalues -- 1.76956 1.77833 1.78243 1.79948 1.90519 Alpha virt. eigenvalues -- 1.92706 1.97055 2.03895 2.05349 2.10207 Alpha virt. eigenvalues -- 2.22301 2.24753 2.27966 2.30506 2.49418 Alpha virt. eigenvalues -- 2.50501 2.59193 2.61037 2.61883 2.66436 Alpha virt. eigenvalues -- 2.73556 2.79876 2.90847 2.95316 3.00333 Alpha virt. eigenvalues -- 3.12278 3.20096 3.93497 3.97145 4.07771 Alpha virt. eigenvalues -- 4.31362 4.33413 4.42571 4.78288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221288 0.464551 -0.028227 -0.097184 0.337160 -0.069336 2 C 0.464551 5.221288 0.337160 -0.097184 -0.028227 0.004180 3 C -0.028227 0.337160 4.302752 0.228971 -0.038041 -0.000109 4 O -0.097184 -0.097184 0.228971 8.316926 0.228971 -0.062865 5 C 0.337160 -0.028227 -0.038041 0.228971 4.302752 0.608671 6 O -0.069336 0.004180 -0.000109 -0.062865 0.608671 7.933909 7 O 0.004180 -0.069336 0.608671 -0.062865 -0.000109 -0.000026 8 H -0.029658 0.357996 -0.027268 0.002361 0.004140 -0.000037 9 H 0.357996 -0.029658 0.004140 0.002361 -0.027268 -0.000041 7 8 9 1 C 0.004180 -0.029658 0.357996 2 C -0.069336 0.357996 -0.029658 3 C 0.608671 -0.027268 0.004140 4 O -0.062865 0.002361 0.002361 5 C -0.000109 0.004140 -0.027268 6 O -0.000026 -0.000037 -0.000041 7 O 7.933909 -0.000041 -0.000037 8 H -0.000041 0.501467 -0.001872 9 H -0.000037 -0.001872 0.501467 Mulliken charges: 1 1 C -0.160769 2 C -0.160769 3 C 0.611950 4 O -0.459492 5 C 0.611950 6 O -0.414347 7 O -0.414347 8 H 0.192912 9 H 0.192912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032143 2 C 0.032143 3 C 0.611950 4 O -0.459492 5 C 0.611950 6 O -0.414347 7 O -0.414347 APT charges: 1 1 C -0.085856 2 C -0.085856 3 C 1.035468 4 O -0.784466 5 C 1.035468 6 O -0.643806 7 O -0.643806 8 H 0.086426 9 H 0.086426 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000571 2 C 0.000571 3 C 1.035468 4 O -0.784466 5 C 1.035468 6 O -0.643806 7 O -0.643806 Electronic spatial extent (au): = 611.7499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0715 Tot= 4.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7063 YY= -46.9561 ZZ= -35.6263 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0566 YY= -7.1932 ZZ= 4.1366 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -4.4522 XYY= 0.0000 XXY= -0.0000 XXZ= 4.2864 XZZ= 0.0000 YZZ= -0.0000 YYZ= -11.1312 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0824 YYYY= -547.8197 ZZZZ= -199.1767 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -80.8996 XXZZ= -43.5480 YYZZ= -108.4985 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.743519318535D+02 E-N=-1.436248098649D+03 KE= 3.759863092361D+02 Symmetry A1 KE= 2.141188967478D+02 Symmetry A2 KE= 3.583581853405D+00 Symmetry B1 KE= 1.062129519101D+01 Symmetry B2 KE= 1.476625354438D+02 Exact polarizability: 19.918 0.000 71.232 -0.000 -0.000 41.292 Approx polarizability: 29.984 0.000 141.972 0.000 0.000 59.991 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0011 0.0013 0.0015 2.8724 6.0470 10.0185 Low frequencies --- 168.4059 263.8274 399.8912 Diagonal vibrational polarizability: 5.4609008 11.2633641 5.5899208 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 B1 A2 A1 Frequencies -- 168.4059 263.8271 399.8912 Red. masses -- 15.3934 4.1711 12.9163 Frc consts -- 0.2572 0.1711 1.2170 IR Inten -- 3.0215 0.0000 10.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 0.00 0.32 0.00 -0.00 -0.00 0.02 -0.24 2 6 0.08 -0.00 -0.00 -0.32 -0.00 -0.00 0.00 -0.02 -0.24 3 6 0.11 0.00 -0.00 -0.13 -0.00 0.00 -0.00 0.02 -0.13 4 8 0.69 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.35 5 6 0.11 -0.00 0.00 0.13 0.00 -0.00 -0.00 -0.02 -0.13 6 8 -0.48 -0.00 0.00 -0.14 0.00 0.00 0.00 -0.25 0.47 7 8 -0.48 0.00 0.00 0.14 -0.00 0.00 0.00 0.25 0.47 8 1 -0.12 -0.00 -0.00 -0.60 -0.00 -0.00 0.00 0.04 -0.29 9 1 -0.12 -0.00 0.00 0.60 0.00 -0.00 0.00 -0.04 -0.29 4 5 6 B2 A1 B1 Frequencies -- 558.1680 636.1787 639.8880 Red. masses -- 4.7683 10.6769 2.4962 Frc consts -- 0.8753 2.5460 0.6022 IR Inten -- 2.3541 0.5063 0.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.16 -0.17 -0.00 0.03 0.03 0.01 -0.00 -0.00 2 6 -0.00 -0.16 0.17 0.00 -0.03 0.03 0.01 0.00 -0.00 3 6 0.00 0.13 0.13 0.00 -0.38 -0.02 0.22 0.00 -0.00 4 8 -0.00 0.14 -0.00 -0.00 -0.00 -0.25 -0.15 -0.00 0.00 5 6 0.00 0.13 -0.13 0.00 0.38 -0.02 0.22 -0.00 0.00 6 8 -0.00 -0.02 0.23 -0.00 0.40 0.13 -0.06 -0.00 -0.00 7 8 -0.00 -0.02 -0.23 -0.00 -0.40 0.13 -0.06 0.00 -0.00 8 1 -0.00 -0.43 0.40 -0.00 0.28 -0.24 -0.66 -0.00 0.00 9 1 -0.00 -0.43 -0.40 -0.00 -0.28 -0.24 -0.66 0.00 0.00 7 8 9 B2 A2 B1 Frequencies -- 702.7842 762.3709 853.4800 Red. masses -- 8.8132 8.3007 1.8616 Frc consts -- 2.5647 2.8425 0.7989 IR Inten -- 34.9293 0.0000 68.8577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 -0.22 0.21 -0.00 0.00 -0.12 -0.00 -0.00 2 6 -0.00 0.35 0.22 -0.21 -0.00 -0.00 -0.12 -0.00 -0.00 3 6 0.00 -0.03 0.33 0.51 -0.00 -0.00 0.14 0.00 -0.00 4 8 -0.00 -0.10 0.00 -0.00 0.00 -0.00 -0.05 -0.00 0.00 5 6 -0.00 -0.03 -0.33 -0.51 0.00 0.00 0.14 0.00 0.00 6 8 -0.00 -0.21 -0.06 0.13 0.00 0.00 -0.03 0.00 0.00 7 8 -0.00 -0.21 0.06 -0.13 -0.00 0.00 -0.03 0.00 0.00 8 1 -0.00 0.32 0.25 -0.42 -0.00 -0.00 0.68 -0.00 -0.00 9 1 0.00 0.32 -0.25 0.42 -0.00 0.00 0.68 0.00 -0.00 10 11 12 A1 B2 A2 Frequencies -- 876.4869 910.8959 977.4470 Red. masses -- 9.4405 9.0641 1.2858 Frc consts -- 4.2730 4.4311 0.7238 IR Inten -- 6.0361 112.9857 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.44 -0.00 0.01 0.12 0.11 -0.00 -0.00 2 6 0.00 -0.01 -0.44 -0.00 0.01 -0.12 -0.11 -0.00 -0.00 3 6 -0.00 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.48 -0.00 0.62 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.07 0.07 0.00 -0.18 -0.01 -0.00 0.00 -0.00 6 8 0.00 0.10 0.07 -0.00 -0.20 0.01 0.00 0.00 0.00 7 8 0.00 -0.10 0.07 -0.00 -0.20 -0.01 -0.00 0.00 0.00 8 1 -0.00 -0.12 -0.39 0.00 0.29 -0.36 0.70 0.00 -0.00 9 1 -0.00 0.12 -0.39 0.00 0.29 0.36 -0.70 -0.00 0.00 13 14 15 B2 A1 A1 Frequencies -- 1065.0841 1086.1941 1277.3858 Red. masses -- 3.2635 1.1624 6.9296 Frc consts -- 2.1812 0.8080 6.6620 IR Inten -- 48.2566 22.3811 158.4434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.17 0.00 -0.04 0.04 0.00 -0.04 -0.13 2 6 0.00 -0.09 -0.17 -0.00 0.04 0.04 0.00 0.04 -0.13 3 6 -0.00 0.11 0.22 0.00 -0.01 -0.03 -0.00 0.16 0.41 4 8 0.00 -0.07 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.26 5 6 0.00 0.11 -0.22 0.00 0.01 -0.03 0.00 -0.16 0.41 6 8 -0.00 -0.01 0.03 -0.00 -0.03 -0.00 0.00 0.05 -0.06 7 8 -0.00 -0.01 -0.03 -0.00 0.03 -0.00 0.00 -0.05 -0.06 8 1 -0.00 0.33 -0.54 -0.00 0.58 -0.40 -0.00 0.32 -0.37 9 1 0.00 0.33 0.54 -0.00 -0.58 -0.40 -0.00 -0.32 -0.37 16 17 18 B2 A1 B2 Frequencies -- 1341.5703 1666.8287 1866.6693 Red. masses -- 1.7650 6.6336 12.8616 Frc consts -- 1.8716 10.8588 26.4046 IR Inten -- 2.6067 2.9134 557.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.16 -0.00 0.50 0.04 0.00 -0.05 -0.03 2 6 -0.00 -0.07 0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 3 6 0.00 -0.02 -0.04 0.00 0.00 0.03 -0.00 0.51 -0.27 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 5 6 -0.00 -0.02 0.04 0.00 -0.00 0.03 -0.00 0.51 0.27 6 8 -0.00 0.03 0.01 0.00 -0.03 -0.03 -0.00 -0.35 -0.15 7 8 -0.00 0.03 -0.01 -0.00 0.03 -0.03 0.00 -0.35 0.15 8 1 -0.00 0.58 -0.36 0.00 0.01 -0.49 0.00 0.10 -0.07 9 1 -0.00 0.58 0.36 -0.00 -0.01 -0.49 0.00 0.10 0.07 19 20 21 A1 B2 A1 Frequencies -- 1928.6035 3263.1318 3282.9494 Red. masses -- 12.6079 1.0895 1.1088 Frc consts -- 27.6298 6.8350 7.0411 IR Inten -- 56.7991 0.1185 0.1637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.03 0.00 -0.04 0.05 -0.00 0.05 -0.05 2 6 0.00 -0.04 0.03 0.00 -0.04 -0.05 -0.00 -0.05 -0.05 3 6 -0.00 0.54 -0.23 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.54 -0.23 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 0.33 0.14 0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.33 0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.12 -0.07 0.00 0.45 0.54 0.00 0.45 0.54 9 1 0.00 -0.12 -0.07 -0.00 0.45 -0.54 0.00 -0.45 0.54 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.754040 737.470561 1001.224601 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.32839 0.11745 0.08651 Rotational constants (GHZ): 6.84252 2.44720 1.80253 Zero-point vibrational energy 146711.5 (Joules/Mol) 35.06488 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 242.30 379.59 575.35 803.08 915.32 (Kelvin) 920.66 1011.15 1096.88 1227.97 1261.07 1310.58 1406.33 1532.42 1562.79 1837.87 1930.22 2398.19 2685.72 2774.83 4694.92 4723.43 Zero-point correction= 0.055879 (Hartree/Particle) Thermal correction to Energy= 0.061063 Thermal correction to Enthalpy= 0.062008 Thermal correction to Gibbs Free Energy= 0.027462 Sum of electronic and zero-point Energies= -379.233656 Sum of electronic and thermal Energies= -379.228472 Sum of electronic and thermal Enthalpies= -379.227528 Sum of electronic and thermal Free Energies= -379.262073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.318 18.574 72.707 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.391 Vibrational 36.540 12.612 7.659 Vibration 1 0.625 1.881 2.453 Vibration 2 0.670 1.739 1.636 Vibration 3 0.766 1.470 0.963 Vibration 4 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.233510D-12 -12.631695 -29.085553 Total V=0 0.117772D+14 13.071042 30.097187 Vib (Bot) 0.775276D-25 -25.110544 -57.819164 Vib (Bot) 1 0.119729D+01 0.078198 0.180058 Vib (Bot) 2 0.734813D+00 -0.133823 -0.308139 Vib (Bot) 3 0.445747D+00 -0.350912 -0.808004 Vib (Bot) 4 0.278947D+00 -0.554478 -1.276733 Vib (V=0) 0.391015D+01 0.592193 1.363576 Vib (V=0) 1 0.179750D+01 0.254668 0.586395 Vib (V=0) 2 0.138879D+01 0.142637 0.328434 Vib (V=0) 3 0.116984D+01 0.068128 0.156870 Vib (V=0) 4 0.107255D+01 0.030417 0.070037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381325D+08 7.581296 17.456578 Rotational 0.789866D+05 4.897553 11.277033 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098307 -0.000000000 -0.000329949 2 6 0.000098307 -0.000000000 0.000329949 3 6 -0.000008918 0.000000000 -0.000082375 4 8 -0.000112705 -0.000000000 0.000000000 5 6 -0.000008918 0.000000000 0.000082375 6 8 -0.000037107 -0.000000000 0.000049584 7 8 -0.000037107 -0.000000000 -0.000049584 8 1 0.000004071 0.000000000 -0.000000288 9 1 0.000004071 0.000000000 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329949 RMS 0.000100222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000254041 RMS 0.000057092 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 --- 0.01260 0.01286 0.01739 0.01993 0.05510 Eigenvalues --- 0.05934 0.09194 0.10198 0.13129 0.20987 Eigenvalues --- 0.21806 0.23520 0.24816 0.30016 0.31163 Eigenvalues --- 0.34320 0.37686 0.37759 0.59109 0.93184 Eigenvalues --- 0.94315 Angle between quadratic step and forces= 22.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.34D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52351 0.00025 0.00000 0.00050 0.00050 2.52400 R2 2.81824 -0.00012 0.00000 -0.00041 -0.00041 2.81783 R3 2.04511 -0.00000 0.00000 -0.00002 -0.00002 2.04509 R4 2.81824 -0.00012 0.00000 -0.00041 -0.00041 2.81783 R5 2.04511 -0.00000 0.00000 -0.00002 -0.00002 2.04509 R6 2.63389 -0.00008 0.00000 -0.00028 -0.00028 2.63361 R7 2.26348 -0.00006 0.00000 -0.00001 -0.00001 2.26347 R8 2.63389 -0.00008 0.00000 -0.00028 -0.00028 2.63361 R9 2.26348 -0.00006 0.00000 -0.00001 -0.00001 2.26347 A1 1.88742 -0.00004 0.00000 -0.00012 -0.00012 1.88730 A2 2.26576 0.00002 0.00000 0.00002 0.00002 2.26578 A3 2.13000 0.00002 0.00000 0.00010 0.00010 2.13011 A4 1.88742 -0.00004 0.00000 -0.00012 -0.00012 1.88730 A5 2.26576 0.00002 0.00000 0.00002 0.00002 2.26578 A6 2.13000 0.00002 0.00000 0.00010 0.00010 2.13011 A7 1.87705 0.00002 0.00000 0.00011 0.00011 1.87716 A8 2.26452 -0.00003 0.00000 -0.00015 -0.00015 2.26436 A9 2.14161 0.00001 0.00000 0.00004 0.00004 2.14166 A10 1.89583 0.00005 0.00000 0.00002 0.00002 1.89585 A11 1.87705 0.00002 0.00000 0.00011 0.00011 1.87716 A12 2.26452 -0.00003 0.00000 -0.00015 -0.00015 2.26436 A13 2.14161 0.00001 0.00000 0.00004 0.00004 2.14166 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.508449D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3354 -DE/DX = 0.0003 ! ! R2 R(1,5) 1.4913 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4913 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3938 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1978 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3938 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.1978 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 108.1414 -DE/DX = 0.0 ! ! A2 A(2,1,9) 129.8185 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.0401 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1414 -DE/DX = 0.0 ! ! A5 A(1,2,8) 129.8185 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.0401 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.5472 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.7473 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7055 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.6228 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.5472 -DE/DX = 0.0 ! ! A12 A(1,5,6) 129.7473 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.7055 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160187D+01 0.407154D+01 0.135812D+02 x -0.160187D+01 -0.407154D+01 -0.135812D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.441474D+02 0.654196D+01 0.727892D+01 aniso 0.446456D+02 0.661580D+01 0.736107D+01 xx 0.412919D+02 0.611882D+01 0.680811D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.199179D+02 0.295152D+01 0.328401D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.712324D+02 0.105555D+02 0.117446D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08420432 -0.00000000 0.18170262 6 2.60771054 0.00000000 0.18170262 6 3.48520385 0.00000000 -2.49644397 8 1.34595743 -0.00000000 -4.03300329 6 -0.79328898 -0.00000000 -2.49644397 8 -2.89773278 -0.00000000 -3.32990437 8 5.58964765 0.00000000 -3.32990437 1 3.91731199 0.00000000 1.75250330 1 -1.22539712 -0.00000000 1.75250330 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160187D+01 0.407154D+01 0.135812D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.160187D+01 0.407154D+01 0.135812D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.441474D+02 0.654196D+01 0.727892D+01 aniso 0.446456D+02 0.661580D+01 0.736107D+01 xx 0.712324D+02 0.105555D+02 0.117446D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.199179D+02 0.295152D+01 0.328401D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.412919D+02 0.611882D+01 0.680811D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H2O3\BESSELMAN\23-Dec-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H2O3\\0,1\C,-0.0961528871,0.,0.0445590072\C,-0.0961528871,0.,1.3 799409928\C,1.3210612565,0.,1.8442904514\O,2.1341734302,0.,0.71225\C,1 .3210612565,0.,-0.4197904514\O,1.7621095062,0.,-1.5334141512\O,1.76210 95062,0.,2.9579141512\H,-0.9273848104,0.,2.0729522327\H,-0.9273848104, 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0.00009831,0.,-0.00032995,0.00000892,0.,0.00008238,0.00011271,0.,0.,0. 00000892,0.,-0.00008238,0.00003711,0.,-0.00004958,0.00003711,0.,0.0000 4958,-0.00000407,0.,0.00000029,-0.00000407,0.,-0.00000029\\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 2 minutes 37.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 05:48:03 2020.