Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135313/Gau-1958867.inp" -scrdir="/scratch/webmo-1704971/135313/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1958868. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------- C4H4O4(-2) succinate -------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 O 6 B6 5 A5 1 D4 0 O 6 B7 5 A6 1 D5 0 H 5 B8 1 A7 2 D6 0 H 5 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.5073 B2 1.20491 B3 1.35432 B4 1.52148 B5 1.5073 B6 1.20491 B7 1.35432 B8 1.09269 B9 1.09269 B10 1.09269 B11 1.09269 A1 126.11429 A2 111.41023 A3 112.40852 A4 112.40852 A5 126.11429 A6 111.41023 A7 111.28032 A8 111.28032 A9 108.23037 A10 108.23037 D1 180. D2 0. D3 180. D4 0. D5 180. D6 -58.41554 D7 58.41554 D8 123.30769 D9 -123.30769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5073 estimate D2E/DX2 ! ! R2 R(1,5) 1.5215 estimate D2E/DX2 ! ! R3 R(1,11) 1.0927 estimate D2E/DX2 ! ! R4 R(1,12) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.2049 estimate D2E/DX2 ! ! R6 R(2,4) 1.3543 estimate D2E/DX2 ! ! R7 R(5,6) 1.5073 estimate D2E/DX2 ! ! R8 R(5,9) 1.0927 estimate D2E/DX2 ! ! R9 R(5,10) 1.0927 estimate D2E/DX2 ! ! R10 R(6,7) 1.2049 estimate D2E/DX2 ! ! R11 R(6,8) 1.3543 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.4085 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.2304 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.2304 estimate D2E/DX2 ! ! A4 A(5,1,11) 111.2803 estimate D2E/DX2 ! ! A5 A(5,1,12) 111.2803 estimate D2E/DX2 ! ! A6 A(11,1,12) 105.0813 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.1143 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.4102 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.4755 estimate D2E/DX2 ! ! A10 A(1,5,6) 112.4085 estimate D2E/DX2 ! ! A11 A(1,5,9) 111.2803 estimate D2E/DX2 ! ! A12 A(1,5,10) 111.2803 estimate D2E/DX2 ! ! A13 A(6,5,9) 108.2304 estimate D2E/DX2 ! ! A14 A(6,5,10) 108.2304 estimate D2E/DX2 ! ! A15 A(9,5,10) 105.0813 estimate D2E/DX2 ! ! A16 A(5,6,7) 126.1143 estimate D2E/DX2 ! ! A17 A(5,6,8) 111.4102 estimate D2E/DX2 ! ! A18 A(7,6,8) 122.4755 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 123.3077 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -56.6923 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -123.3077 estimate D2E/DX2 ! ! D6 D(12,1,2,4) 56.6923 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,5,9) -58.4155 estimate D2E/DX2 ! ! D9 D(2,1,5,10) 58.4155 estimate D2E/DX2 ! ! D10 D(11,1,5,6) 58.4155 estimate D2E/DX2 ! ! D11 D(11,1,5,9) -180.0 estimate D2E/DX2 ! ! D12 D(11,1,5,10) -63.1689 estimate D2E/DX2 ! ! D13 D(12,1,5,6) -58.4155 estimate D2E/DX2 ! ! D14 D(12,1,5,9) 63.1689 estimate D2E/DX2 ! ! D15 D(12,1,5,10) 180.0 estimate D2E/DX2 ! ! D16 D(1,5,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(1,5,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(9,5,6,7) -123.3077 estimate D2E/DX2 ! ! D19 D(9,5,6,8) 56.6923 estimate D2E/DX2 ! ! D20 D(10,5,6,7) 123.3077 estimate D2E/DX2 ! ! D21 D(10,5,6,8) -56.6923 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= 60 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 1.507299 3 8 0 0.973380 0.000000 2.217472 4 8 0 -1.260857 0.000000 2.001683 5 6 0 1.406591 0.000000 -0.580000 6 6 0 1.406591 0.000000 -2.087299 7 8 0 0.433211 0.000000 -2.797471 8 8 0 2.667448 0.000000 -2.581683 9 1 0 1.976510 0.867365 -0.238163 10 1 0 1.976510 -0.867365 -0.238163 11 1 0 -0.569919 -0.867365 -0.341837 12 1 0 -0.569919 0.867365 -0.341837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507299 0.000000 3 O 2.421704 1.204913 0.000000 4 O 2.365692 1.354318 2.244634 0.000000 5 C 1.521479 2.517005 2.830816 3.712192 0.000000 6 C 2.517005 3.860004 4.326513 4.882116 1.507299 7 O 2.830816 4.326513 5.043951 5.089376 2.421704 8 O 3.712192 4.882116 5.089376 6.036459 2.365692 9 H 2.171551 2.775887 2.790830 4.031102 1.092695 10 H 2.171551 2.775887 2.790830 4.031102 1.092695 11 H 1.092695 2.120479 3.111937 2.592644 2.171551 12 H 1.092695 2.120479 3.111937 2.592644 2.171551 6 7 8 9 10 6 C 0.000000 7 O 1.204913 0.000000 8 O 1.354318 2.244634 0.000000 9 H 2.120479 3.111937 2.592644 0.000000 10 H 2.120479 3.111937 2.592644 1.734730 0.000000 11 H 2.775887 2.790830 4.031102 3.082911 2.548539 12 H 2.775887 2.790830 4.031102 2.548539 3.082911 11 12 11 H 0.000000 12 H 1.734730 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013254 0.760624 0.000000 2 6 0 -1.416535 1.310853 0.000000 3 8 0 -2.433025 0.663889 0.000000 4 8 0 -1.416535 2.665171 0.000000 5 6 0 0.013254 -0.760624 0.000000 6 6 0 1.416535 -1.310853 0.000000 7 8 0 2.433025 -0.663889 0.000000 8 8 0 1.416535 -2.665171 0.000000 9 1 0 -0.513038 -1.166428 0.867365 10 1 0 -0.513038 -1.166428 -0.867365 11 1 0 0.513038 1.166428 -0.867365 12 1 0 0.513038 1.166428 0.867365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5809903 0.9714533 0.8357270 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 341.2285953149 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.05D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (BU) (AU) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -455.887786737 A.U. after 15 cycles NFock= 15 Conv=0.87D-09 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (AG) (BU) (BU) (BG) (AU) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -18.77521 -18.77521 -18.74007 -18.74007 -9.94914 Alpha occ. eigenvalues -- -9.94913 -9.86900 -9.86875 -0.73372 -0.73222 Alpha occ. eigenvalues -- -0.59994 -0.59989 -0.48049 -0.35941 -0.21549 Alpha occ. eigenvalues -- -0.19162 -0.17660 -0.14308 -0.12904 -0.11010 Alpha occ. eigenvalues -- -0.09963 -0.09255 -0.06333 -0.06267 -0.04507 Alpha occ. eigenvalues -- 0.05097 0.05331 0.05956 0.06326 0.08109 Alpha occ. eigenvalues -- 0.09103 Alpha virt. eigenvalues -- 0.25636 0.27156 0.27295 0.28367 0.29091 Alpha virt. eigenvalues -- 0.29834 0.30597 0.32518 0.33007 0.33097 Alpha virt. eigenvalues -- 0.33708 0.34036 0.34644 0.34873 0.38053 Alpha virt. eigenvalues -- 0.40045 0.42408 0.42605 0.45947 0.48012 Alpha virt. eigenvalues -- 0.48025 0.48985 0.49170 0.51073 0.51084 Alpha virt. eigenvalues -- 0.51781 0.52226 0.52534 0.54549 0.54677 Alpha virt. eigenvalues -- 0.55178 0.55650 0.56134 0.57142 0.57940 Alpha virt. eigenvalues -- 0.58673 0.60617 0.61484 0.64475 0.65567 Alpha virt. eigenvalues -- 0.66594 0.69726 0.70234 0.70720 0.75561 Alpha virt. eigenvalues -- 0.78012 0.81475 0.85269 0.86277 0.86967 Alpha virt. eigenvalues -- 0.87804 0.90310 0.91995 0.93233 0.94924 Alpha virt. eigenvalues -- 0.96767 0.98547 0.99412 1.00139 1.00771 Alpha virt. eigenvalues -- 1.03086 1.05050 1.08616 1.09327 1.10505 Alpha virt. eigenvalues -- 1.16683 1.16880 1.22214 1.23264 1.28215 Alpha virt. eigenvalues -- 1.35322 1.35367 1.35567 1.35963 1.37437 Alpha virt. eigenvalues -- 1.38772 1.39022 1.40283 1.41341 1.47293 Alpha virt. eigenvalues -- 1.48667 1.48868 1.48996 1.49431 1.49998 Alpha virt. eigenvalues -- 1.53606 1.55695 1.56028 1.58027 1.58207 Alpha virt. eigenvalues -- 1.61069 1.66010 1.70624 1.71145 1.82504 Alpha virt. eigenvalues -- 1.86949 1.87511 1.88433 1.89713 1.90586 Alpha virt. eigenvalues -- 1.94588 1.95885 1.98039 1.98736 2.01811 Alpha virt. eigenvalues -- 2.02786 2.05642 2.06484 2.11207 2.13254 Alpha virt. eigenvalues -- 2.16688 2.22071 2.28988 2.36145 2.36597 Alpha virt. eigenvalues -- 2.37743 2.40115 2.42053 2.47195 2.54335 Alpha virt. eigenvalues -- 2.55765 2.58634 2.62854 2.68856 2.74250 Alpha virt. eigenvalues -- 2.74512 2.76670 2.79085 2.87566 2.87709 Alpha virt. eigenvalues -- 2.90797 2.93848 3.01788 3.02445 3.15379 Alpha virt. eigenvalues -- 3.17180 3.19060 3.21585 3.26837 3.28837 Alpha virt. eigenvalues -- 3.43904 3.52902 3.59724 3.64556 3.66216 Alpha virt. eigenvalues -- 3.69888 3.72022 3.72092 3.72146 3.78741 Alpha virt. eigenvalues -- 3.80648 3.82356 3.83915 3.85618 3.86254 Alpha virt. eigenvalues -- 3.89643 3.93643 3.94721 4.01209 4.06867 Alpha virt. eigenvalues -- 4.09607 4.15636 4.25527 4.27090 4.52379 Alpha virt. eigenvalues -- 4.53636 4.64235 4.72169 4.88543 5.35834 Alpha virt. eigenvalues -- 5.39422 5.40068 5.40953 5.53756 5.54509 Alpha virt. eigenvalues -- 5.58317 5.60317 5.97179 6.03224 6.39410 Alpha virt. eigenvalues -- 6.41771 7.10747 7.11864 7.14939 7.17031 Alpha virt. eigenvalues -- 7.19114 7.20324 7.21855 7.22468 7.35317 Alpha virt. eigenvalues -- 7.36472 7.41770 7.44681 7.44835 7.44977 Alpha virt. eigenvalues -- 7.54400 7.55173 7.62260 7.63442 7.68372 Alpha virt. eigenvalues -- 7.68617 24.23430 24.34463 24.41490 24.44401 Alpha virt. eigenvalues -- 50.30280 50.30749 50.34346 50.36140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.474257 -1.326160 0.022751 -0.230460 -3.284020 0.768034 2 C -1.326160 5.413814 0.387739 0.490149 0.768034 -0.062564 3 O 0.022751 0.387739 8.375326 -0.122133 -0.091300 0.046744 4 O -0.230460 0.490149 -0.122133 8.564933 0.068766 -0.006929 5 C -3.284020 0.768034 -0.091300 0.068766 9.474257 -1.326160 6 C 0.768034 -0.062564 0.046744 -0.006929 -1.326160 5.413814 7 O -0.091300 0.046744 -0.000487 0.001008 0.022751 0.387739 8 O 0.068766 -0.006929 0.001008 0.000005 -0.230460 0.490149 9 H -0.083331 0.019795 -0.005706 0.000146 0.414335 -0.005626 10 H -0.083331 0.019795 -0.005706 0.000146 0.414335 -0.005626 11 H 0.414335 -0.005626 -0.000965 -0.004288 -0.083331 0.019795 12 H 0.414335 -0.005626 -0.000965 -0.004288 -0.083331 0.019795 7 8 9 10 11 12 1 C -0.091300 0.068766 -0.083331 -0.083331 0.414335 0.414335 2 C 0.046744 -0.006929 0.019795 0.019795 -0.005626 -0.005626 3 O -0.000487 0.001008 -0.005706 -0.005706 -0.000965 -0.000965 4 O 0.001008 0.000005 0.000146 0.000146 -0.004288 -0.004288 5 C 0.022751 -0.230460 0.414335 0.414335 -0.083331 -0.083331 6 C 0.387739 0.490149 -0.005626 -0.005626 0.019795 0.019795 7 O 8.375326 -0.122133 -0.000965 -0.000965 -0.005706 -0.005706 8 O -0.122133 8.564933 -0.004288 -0.004288 0.000146 0.000146 9 H -0.000965 -0.004288 0.620698 -0.038913 0.009127 -0.008469 10 H -0.000965 -0.004288 -0.038913 0.620698 -0.008469 0.009127 11 H -0.005706 0.000146 0.009127 -0.008469 0.620698 -0.038913 12 H -0.005706 0.000146 -0.008469 0.009127 -0.038913 0.620698 Mulliken charges: 1 1 C -0.063873 2 C 0.260837 3 O -0.606306 4 O -0.757054 5 C -0.063873 6 C 0.260837 7 O -0.606306 8 O -0.757054 9 H 0.083198 10 H 0.083198 11 H 0.083198 12 H 0.083198 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102523 2 C 0.260837 3 O -0.606306 4 O -0.757054 5 C 0.102523 6 C 0.260837 7 O -0.606306 8 O -0.757054 Electronic spatial extent (au): = 1292.7810 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.8636 YY= -107.1646 ZZ= -50.2063 XY= 32.9213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4521 YY= -21.7531 ZZ= 35.2052 XY= 32.9213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1122.0576 YYYY= -1334.3689 ZZZZ= -73.3243 XXXY= 409.6249 XXXZ= -0.0000 YYYX= 507.6425 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -426.1639 XXZZ= -151.3537 YYZZ= -163.5414 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 94.6393 N-N= 3.412285953149D+02 E-N=-1.776750813733D+03 KE= 4.544788476157D+02 Symmetry AG KE= 2.188303328609D+02 Symmetry BG KE= 1.002241678707D+01 Symmetry AU KE= 9.820209890480D+00 Symmetry BU KE= 2.158058880773D+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 0.015662049 0.000000000 0.000720905 2 6 -0.119713548 0.000000000 0.021517437 3 8 0.055503863 -0.000000000 0.020258500 4 8 0.043530989 0.000000000 -0.019114881 5 6 -0.015662049 0.000000000 -0.000720905 6 6 0.119713548 -0.000000000 -0.021517437 7 8 -0.055503863 -0.000000000 -0.020258500 8 8 -0.043530989 0.000000000 0.019114881 9 1 -0.000993171 -0.000088822 0.000333541 10 1 -0.000993171 0.000088822 0.000333541 11 1 0.000993171 0.000088822 -0.000333541 12 1 0.000993171 -0.000088822 -0.000333541 ------------------------------------------------------------------- Cartesian Forces: Max 0.119713548 RMS 0.033988377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056779825 RMS 0.017207771 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00482 0.00669 0.00669 0.00669 0.00669 Eigenvalues --- 0.04098 0.04098 0.05314 0.05314 0.09549 Eigenvalues --- 0.09549 0.12884 0.12884 0.21864 0.21864 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30225 Eigenvalues --- 0.31624 0.31624 0.34503 0.34503 0.34503 Eigenvalues --- 0.34503 0.54113 0.54113 1.02393 1.02393 RFO step: Lambda=-2.78391991D-02 EMin= 4.81822380D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04505042 RMS(Int)= 0.00100560 Iteration 2 RMS(Cart)= 0.00124788 RMS(Int)= 0.00021223 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00021223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021223 ClnCor: largest displacement from symmetrization is 2.78D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84838 0.02266 0.00000 0.06587 0.06587 2.91425 R2 2.87518 0.01146 0.00000 0.03471 0.03471 2.90989 R3 2.06489 -0.00048 0.00000 -0.00130 -0.00130 2.06360 R4 2.06489 -0.00048 0.00000 -0.00130 -0.00130 2.06360 R5 2.27695 0.05678 0.00000 0.05399 0.05399 2.33094 R6 2.55929 -0.04751 0.00000 -0.08349 -0.08349 2.47580 R7 2.84838 0.02266 0.00000 0.06587 0.06587 2.91425 R8 2.06489 -0.00048 0.00000 -0.00130 -0.00130 2.06360 R9 2.06489 -0.00048 0.00000 -0.00130 -0.00130 2.06360 R10 2.27695 0.05678 0.00000 0.05399 0.05399 2.33094 R11 2.55929 -0.04751 0.00000 -0.08349 -0.08349 2.47580 A1 1.96190 0.01890 0.00000 0.08118 0.08125 2.04315 A2 1.88898 -0.00576 0.00000 -0.01740 -0.01731 1.87167 A3 1.88898 -0.00576 0.00000 -0.01740 -0.01731 1.87167 A4 1.94221 -0.00574 0.00000 -0.02467 -0.02500 1.91720 A5 1.94221 -0.00574 0.00000 -0.02467 -0.02500 1.91720 A6 1.83402 0.00292 0.00000 -0.00272 -0.00346 1.83055 A7 2.20111 -0.02319 0.00000 -0.08348 -0.08348 2.11763 A8 1.94448 0.00916 0.00000 0.03297 0.03297 1.97745 A9 2.13760 0.01403 0.00000 0.05051 0.05051 2.18811 A10 1.96190 0.01890 0.00000 0.08118 0.08125 2.04315 A11 1.94221 -0.00574 0.00000 -0.02467 -0.02500 1.91720 A12 1.94221 -0.00574 0.00000 -0.02467 -0.02500 1.91720 A13 1.88898 -0.00576 0.00000 -0.01740 -0.01731 1.87167 A14 1.88898 -0.00576 0.00000 -0.01740 -0.01731 1.87167 A15 1.83402 0.00292 0.00000 -0.00272 -0.00346 1.83055 A16 2.20111 -0.02319 0.00000 -0.08348 -0.08348 2.11763 A17 1.94448 0.00916 0.00000 0.03297 0.03297 1.97745 A18 2.13760 0.01403 0.00000 0.05051 0.05051 2.18811 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 2.15213 0.00119 0.00000 0.01031 0.01033 2.16246 D4 -0.98947 0.00119 0.00000 0.01031 0.01033 -0.97914 D5 -2.15213 -0.00119 0.00000 -0.01031 -0.01033 -2.16246 D6 0.98947 -0.00119 0.00000 -0.01031 -0.01033 0.97914 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.01954 0.00182 0.00000 0.01733 0.01709 -1.00245 D9 1.01954 -0.00182 0.00000 -0.01733 -0.01709 1.00245 D10 1.01954 -0.00182 0.00000 -0.01733 -0.01709 1.00245 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.10251 -0.00364 0.00000 -0.03465 -0.03418 -1.13669 D13 -1.01954 0.00182 0.00000 0.01733 0.01709 -1.00245 D14 1.10251 0.00364 0.00000 0.03465 0.03418 1.13669 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.15213 -0.00119 0.00000 -0.01031 -0.01033 -2.16246 D19 0.98947 -0.00119 0.00000 -0.01031 -0.01033 0.97914 D20 2.15213 0.00119 0.00000 0.01031 0.01033 2.16246 D21 -0.98947 0.00119 0.00000 0.01031 0.01033 -0.97914 Item Value Threshold Converged? Maximum Force 0.056780 0.000450 NO RMS Force 0.017208 0.000300 NO Maximum Displacement 0.121804 0.001800 NO RMS Displacement 0.044579 0.001200 NO Predicted change in Energy=-1.491541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003472 0.000000 0.030982 2 6 0 -0.061773 0.000000 1.571755 3 8 0 0.963756 0.000000 2.257148 4 8 0 -1.285913 0.000000 2.038588 5 6 0 1.403119 0.000000 -0.610982 6 6 0 1.468364 0.000000 -2.151754 7 8 0 0.442835 0.000000 -2.837148 8 8 0 2.692504 0.000000 -2.618588 9 1 0 1.970604 0.865668 -0.263044 10 1 0 1.970604 -0.865668 -0.263044 11 1 0 -0.564013 -0.865668 -0.316956 12 1 0 -0.564013 0.865668 -0.316956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542153 0.000000 3 O 2.424450 1.233480 0.000000 4 O 2.386000 1.310135 2.260261 0.000000 5 C 1.539848 2.628735 2.901587 3.775065 0.000000 6 C 2.628735 4.025647 4.437685 5.014480 1.542153 7 O 2.901587 4.437685 5.120860 5.173139 2.424450 8 O 3.775065 5.014480 5.173139 6.125119 2.386000 9 H 2.169203 2.871658 2.848594 4.080661 1.092007 10 H 2.169203 2.871658 2.848594 4.080661 1.092007 11 H 1.092007 2.137488 3.116002 2.611342 2.169203 12 H 1.092007 2.137488 3.116002 2.611342 2.169203 6 7 8 9 10 6 C 0.000000 7 O 1.233480 0.000000 8 O 1.310135 2.260261 0.000000 9 H 2.137488 3.116002 2.611342 0.000000 10 H 2.137488 3.116002 2.611342 1.731336 0.000000 11 H 2.871658 2.848594 4.080661 3.069969 2.535190 12 H 2.871658 2.848594 4.080661 2.535190 3.069969 11 12 11 H 0.000000 12 H 1.731336 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050549 0.768263 0.000000 2 6 0 -1.466940 1.378240 0.000000 3 8 0 -2.472767 0.664247 0.000000 4 8 0 -1.466940 2.688375 0.000000 5 6 0 0.050549 -0.768263 0.000000 6 6 0 1.466940 -1.378240 0.000000 7 8 0 2.472767 -0.664247 0.000000 8 8 0 1.466940 -2.688375 0.000000 9 1 0 -0.476760 -1.174520 0.865668 10 1 0 -0.476760 -1.174520 -0.865668 11 1 0 0.476760 1.174520 -0.865668 12 1 0 0.476760 1.174520 0.865668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5567856 0.9310706 0.8051288 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4931496871 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.39D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.000000 -0.000000 -0.003540 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (AG) (BU) (BU) (BG) (AU) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.906926642 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0035 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 0.009395306 -0.000000000 -0.004265898 2 6 -0.055658001 0.000000000 0.008418320 3 8 0.021263830 0.000000000 0.009045767 4 8 0.030012106 -0.000000000 -0.011409495 5 6 -0.009395306 0.000000000 0.004265898 6 6 0.055658001 0.000000000 -0.008418320 7 8 -0.021263830 0.000000000 -0.009045767 8 8 -0.030012106 -0.000000000 0.011409495 9 1 0.000948895 0.000633144 0.000752380 10 1 0.000948895 -0.000633144 0.000752380 11 1 -0.000948895 -0.000633144 -0.000752380 12 1 -0.000948895 0.000633144 -0.000752380 ------------------------------------------------------------------- Cartesian Forces: Max 0.055658001 RMS 0.016404208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032108304 RMS 0.008154855 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.91D-02 DEPred=-1.49D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0587D-01 Trust test= 1.28D+00 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00669 0.00669 0.00669 0.00669 Eigenvalues --- 0.03669 0.03669 0.05295 0.05330 0.10203 Eigenvalues --- 0.10206 0.13341 0.13341 0.21729 0.21960 Eigenvalues --- 0.23202 0.25000 0.25000 0.25069 0.30018 Eigenvalues --- 0.30989 0.31624 0.34503 0.34503 0.34503 Eigenvalues --- 0.34656 0.42723 0.54113 0.95510 1.02393 RFO step: Lambda=-3.85166260D-03 EMin= 4.81822380D-03 Quartic linear search produced a step of 0.63417. Iteration 1 RMS(Cart)= 0.01813614 RMS(Int)= 0.00038072 Iteration 2 RMS(Cart)= 0.00054119 RMS(Int)= 0.00015347 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015347 ClnCor: largest displacement from symmetrization is 3.01D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91425 0.00624 0.04177 -0.00236 0.03941 2.95366 R2 2.90989 -0.00272 0.02201 -0.03257 -0.01055 2.89934 R3 2.06360 0.00123 -0.00082 0.00645 0.00563 2.06922 R4 2.06360 0.00123 -0.00082 0.00645 0.00563 2.06922 R5 2.33094 0.02271 0.03424 0.00929 0.04353 2.37447 R6 2.47580 -0.03211 -0.05295 -0.05406 -0.10701 2.36878 R7 2.91425 0.00624 0.04177 -0.00236 0.03941 2.95366 R8 2.06360 0.00123 -0.00082 0.00645 0.00563 2.06922 R9 2.06360 0.00123 -0.00082 0.00645 0.00563 2.06922 R10 2.33094 0.02271 0.03424 0.00929 0.04353 2.37447 R11 2.47580 -0.03211 -0.05295 -0.05406 -0.10701 2.36878 A1 2.04315 0.00133 0.05153 -0.03149 0.02005 2.06320 A2 1.87167 -0.00030 -0.01098 0.00907 -0.00187 1.86980 A3 1.87167 -0.00030 -0.01098 0.00907 -0.00187 1.86980 A4 1.91720 -0.00036 -0.01586 0.01055 -0.00557 1.91164 A5 1.91720 -0.00036 -0.01586 0.01055 -0.00557 1.91164 A6 1.83055 -0.00016 -0.00220 -0.00549 -0.00820 1.82235 A7 2.11763 -0.00670 -0.05294 0.00089 -0.05205 2.06558 A8 1.97745 0.00339 0.02091 0.00446 0.02537 2.00282 A9 2.18811 0.00331 0.03203 -0.00535 0.02668 2.21479 A10 2.04315 0.00133 0.05153 -0.03149 0.02005 2.06320 A11 1.91720 -0.00036 -0.01586 0.01055 -0.00557 1.91164 A12 1.91720 -0.00036 -0.01586 0.01055 -0.00557 1.91164 A13 1.87167 -0.00030 -0.01098 0.00907 -0.00187 1.86980 A14 1.87167 -0.00030 -0.01098 0.00907 -0.00187 1.86980 A15 1.83055 -0.00016 -0.00220 -0.00549 -0.00820 1.82235 A16 2.11763 -0.00670 -0.05294 0.00089 -0.05205 2.06558 A17 1.97745 0.00339 0.02091 0.00446 0.02537 2.00282 A18 2.18811 0.00331 0.03203 -0.00535 0.02668 2.21479 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 2.16246 0.00023 0.00655 -0.00105 0.00554 2.16799 D4 -0.97914 0.00023 0.00655 -0.00105 0.00554 -0.97360 D5 -2.16246 -0.00023 -0.00655 0.00105 -0.00554 -2.16799 D6 0.97914 -0.00023 -0.00655 0.00105 -0.00554 0.97360 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00245 0.00030 0.01084 -0.00266 0.00801 -0.99445 D9 1.00245 -0.00030 -0.01084 0.00266 -0.00801 0.99445 D10 1.00245 -0.00030 -0.01084 0.00266 -0.00801 0.99445 D11 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 -1.13669 -0.00060 -0.02168 0.00532 -0.01601 -1.15270 D13 -1.00245 0.00030 0.01084 -0.00266 0.00801 -0.99445 D14 1.13669 0.00060 0.02168 -0.00532 0.01601 1.15270 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.16246 -0.00023 -0.00655 0.00105 -0.00554 -2.16799 D19 0.97914 -0.00023 -0.00655 0.00105 -0.00554 0.97360 D20 2.16246 0.00023 0.00655 -0.00105 0.00554 2.16799 D21 -0.97914 0.00023 0.00655 -0.00105 0.00554 -0.97360 Item Value Threshold Converged? Maximum Force 0.032108 0.000450 NO RMS Force 0.008155 0.000300 NO Maximum Displacement 0.059887 0.001800 NO RMS Displacement 0.018091 0.001200 NO Predicted change in Energy=-5.171498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005662 0.000000 0.029059 2 6 0 -0.093463 0.000000 1.588923 3 8 0 0.972294 0.000000 2.254497 4 8 0 -1.262795 0.000000 2.040523 5 6 0 1.400929 0.000000 -0.609059 6 6 0 1.500055 0.000000 -2.168923 7 8 0 0.434298 0.000000 -2.834497 8 8 0 2.669386 0.000000 -2.620523 9 1 0 1.967711 0.865286 -0.249844 10 1 0 1.967711 -0.865286 -0.249844 11 1 0 -0.561120 -0.865286 -0.330156 12 1 0 -0.561120 0.865286 -0.330156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563011 0.000000 3 O 2.426304 1.256514 0.000000 4 O 2.378018 1.253507 2.245307 0.000000 5 C 1.534264 2.657882 2.895459 3.757088 0.000000 6 C 2.657882 4.081753 4.454792 5.035154 1.563011 7 O 2.895459 4.454792 5.117352 5.161971 2.426304 8 O 3.757088 5.035154 5.161971 6.098147 2.378018 9 H 2.162439 2.894516 2.830423 4.053476 1.094987 10 H 2.162439 2.894516 2.830423 4.053476 1.094987 11 H 1.094987 2.156452 3.127380 2.619387 2.162439 12 H 1.094987 2.156452 3.127380 2.619387 2.162439 6 7 8 9 10 6 C 0.000000 7 O 1.256514 0.000000 8 O 1.253507 2.245307 0.000000 9 H 2.156452 3.127380 2.619387 0.000000 10 H 2.156452 3.127380 2.619387 1.730571 0.000000 11 H 2.894516 2.830423 4.053476 3.065340 2.530105 12 H 2.894516 2.830423 4.053476 2.530105 3.065340 11 12 11 H 0.000000 12 H 1.730571 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046298 0.765734 0.000000 2 6 0 -1.465702 1.420174 0.000000 3 8 0 -2.470541 0.665770 0.000000 4 8 0 -1.465702 2.673680 0.000000 5 6 0 0.046298 -0.765734 0.000000 6 6 0 1.465702 -1.420174 0.000000 7 8 0 2.470541 -0.665770 0.000000 8 8 0 1.465702 -2.673680 0.000000 9 1 0 -0.492990 -1.165040 0.865286 10 1 0 -0.492990 -1.165040 -0.865286 11 1 0 0.492990 1.165040 -0.865286 12 1 0 0.492990 1.165040 0.865286 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6018963 0.9303790 0.8055441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.2369026378 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.54D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001077 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.911226333 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0033 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 0.002144291 -0.000000000 -0.002737322 2 6 0.008974630 0.000000000 -0.008549910 3 8 0.003819990 -0.000000000 0.003622802 4 8 -0.012681627 0.000000000 0.006011089 5 6 -0.002144291 -0.000000000 0.002737322 6 6 -0.008974630 0.000000000 0.008549910 7 8 -0.003819990 -0.000000000 -0.003622802 8 8 0.012681627 0.000000000 -0.006011089 9 1 0.000499936 -0.000159104 -0.000045453 10 1 0.000499936 0.000159104 -0.000045453 11 1 -0.000499936 0.000159104 0.000045453 12 1 -0.000499936 -0.000159104 0.000045453 ------------------------------------------------------------------- Cartesian Forces: Max 0.012681627 RMS 0.004660498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013994966 RMS 0.003037215 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.30D-03 DEPred=-5.17D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0193D-01 Trust test= 8.31D-01 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00669 0.00669 0.00669 0.00669 Eigenvalues --- 0.03550 0.03550 0.05282 0.05286 0.10380 Eigenvalues --- 0.10386 0.13457 0.13457 0.21966 0.22177 Eigenvalues --- 0.23196 0.25000 0.25000 0.25360 0.29814 Eigenvalues --- 0.31466 0.31624 0.34503 0.34503 0.34503 Eigenvalues --- 0.34693 0.50747 0.54113 0.91553 1.02393 RFO step: Lambda=-3.29289533D-04 EMin= 4.81822380D-03 Quartic linear search produced a step of -0.17593. Iteration 1 RMS(Cart)= 0.00479265 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95366 0.00108 -0.00693 0.00836 0.00142 2.95508 R2 2.89934 -0.00180 0.00186 -0.00741 -0.00556 2.89378 R3 2.06922 0.00012 -0.00099 0.00126 0.00027 2.06950 R4 2.06922 0.00012 -0.00099 0.00126 0.00027 2.06950 R5 2.37447 0.00516 -0.00766 0.00986 0.00221 2.37667 R6 2.36878 0.01399 0.01883 0.00584 0.02467 2.39345 R7 2.95366 0.00108 -0.00693 0.00836 0.00142 2.95508 R8 2.06922 0.00012 -0.00099 0.00126 0.00027 2.06950 R9 2.06922 0.00012 -0.00099 0.00126 0.00027 2.06950 R10 2.37447 0.00516 -0.00766 0.00986 0.00221 2.37667 R11 2.36878 0.01399 0.01883 0.00584 0.02467 2.39345 A1 2.06320 -0.00068 -0.00353 0.00037 -0.00315 2.06005 A2 1.86980 0.00004 0.00033 -0.00021 0.00013 1.86993 A3 1.86980 0.00004 0.00033 -0.00021 0.00013 1.86993 A4 1.91164 0.00049 0.00098 0.00252 0.00351 1.91515 A5 1.91164 0.00049 0.00098 0.00252 0.00351 1.91515 A6 1.82235 -0.00037 0.00144 -0.00599 -0.00454 1.81781 A7 2.06558 0.00084 0.00916 -0.00494 0.00421 2.06979 A8 2.00282 0.00081 -0.00446 0.00661 0.00215 2.00496 A9 2.21479 -0.00165 -0.00469 -0.00167 -0.00636 2.20843 A10 2.06320 -0.00068 -0.00353 0.00037 -0.00315 2.06005 A11 1.91164 0.00049 0.00098 0.00252 0.00351 1.91515 A12 1.91164 0.00049 0.00098 0.00252 0.00351 1.91515 A13 1.86980 0.00004 0.00033 -0.00021 0.00013 1.86993 A14 1.86980 0.00004 0.00033 -0.00021 0.00013 1.86993 A15 1.82235 -0.00037 0.00144 -0.00599 -0.00454 1.81781 A16 2.06558 0.00084 0.00916 -0.00494 0.00421 2.06979 A17 2.00282 0.00081 -0.00446 0.00661 0.00215 2.00496 A18 2.21479 -0.00165 -0.00469 -0.00167 -0.00636 2.20843 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 2.16799 0.00020 -0.00097 0.00351 0.00253 2.17053 D4 -0.97360 0.00020 -0.00097 0.00351 0.00253 -0.97107 D5 -2.16799 -0.00020 0.00097 -0.00351 -0.00253 -2.17053 D6 0.97360 -0.00020 0.00097 -0.00351 -0.00253 0.97107 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.99445 -0.00005 -0.00141 0.00220 0.00079 -0.99366 D9 0.99445 0.00005 0.00141 -0.00220 -0.00079 0.99366 D10 0.99445 0.00005 0.00141 -0.00220 -0.00079 0.99366 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.15270 0.00009 0.00282 -0.00439 -0.00158 -1.15427 D13 -0.99445 -0.00005 -0.00141 0.00220 0.00079 -0.99366 D14 1.15270 -0.00009 -0.00282 0.00439 0.00158 1.15427 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.16799 -0.00020 0.00097 -0.00351 -0.00253 -2.17053 D19 0.97360 -0.00020 0.00097 -0.00351 -0.00253 0.97107 D20 2.16799 0.00020 -0.00097 0.00351 0.00253 2.17053 D21 -0.97360 0.00020 -0.00097 0.00351 0.00253 -0.97107 Item Value Threshold Converged? Maximum Force 0.013995 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.014926 0.001800 NO RMS Displacement 0.004796 0.001200 NO Predicted change in Energy=-4.078653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006405 0.000000 0.027146 2 6 0 -0.090760 0.000000 1.587887 3 8 0 0.974033 0.000000 2.257198 4 8 0 -1.270694 0.000000 2.048246 5 6 0 1.400186 0.000000 -0.607146 6 6 0 1.497351 0.000000 -2.167887 7 8 0 0.432558 0.000000 -2.837198 8 8 0 2.677285 0.000000 -2.628246 9 1 0 1.969657 0.863874 -0.248345 10 1 0 1.969657 -0.863874 -0.248345 11 1 0 -0.563066 -0.863874 -0.331655 12 1 0 -0.563066 0.863874 -0.331655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563763 0.000000 3 O 2.430933 1.257681 0.000000 4 O 2.390779 1.266560 2.254432 0.000000 5 C 1.531324 2.653506 2.895872 3.766259 0.000000 6 C 2.653506 4.077737 4.455922 5.043595 1.563763 7 O 2.895872 4.455922 5.123092 5.173841 2.430933 8 O 3.766259 5.043595 5.173841 6.120140 2.390779 9 H 2.162529 2.891945 2.831129 4.064540 1.095132 10 H 2.162529 2.891945 2.831129 4.064540 1.095132 11 H 1.095132 2.157312 3.132269 2.628868 2.162529 12 H 1.095132 2.157312 3.132269 2.628868 2.162529 6 7 8 9 10 6 C 0.000000 7 O 1.257681 0.000000 8 O 1.266560 2.254432 0.000000 9 H 2.157312 3.132269 2.628868 0.000000 10 H 2.157312 3.132269 2.628868 1.727748 0.000000 11 H 2.891945 2.831129 4.064540 3.067040 2.534092 12 H 2.891945 2.831129 4.064540 2.534092 3.067040 11 12 11 H 0.000000 12 H 1.727748 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042155 0.764501 0.000000 2 6 0 -1.460833 1.422305 0.000000 3 8 0 -2.471389 0.673614 0.000000 4 8 0 -1.460833 2.688865 0.000000 5 6 0 0.042155 -0.764501 0.000000 6 6 0 1.460833 -1.422305 0.000000 7 8 0 2.471389 -0.673614 0.000000 8 8 0 1.460833 -2.688865 0.000000 9 1 0 -0.499093 -1.164608 0.863874 10 1 0 -0.499093 -1.164608 -0.863874 11 1 0 0.499093 1.164608 -0.863874 12 1 0 0.499093 1.164608 0.863874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5731354 0.9271301 0.8024886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.3886611086 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.53D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 0.001657 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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) = -455.911603079 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0035 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 0.000284718 -0.000000000 -0.000719436 2 6 -0.001259461 -0.000000000 -0.001428978 3 8 0.000957875 -0.000000000 0.001020441 4 8 0.000711957 -0.000000000 -0.000204216 5 6 -0.000284718 -0.000000000 0.000719436 6 6 0.001259461 -0.000000000 0.001428978 7 8 -0.000957875 -0.000000000 -0.001020441 8 8 -0.000711957 -0.000000000 0.000204216 9 1 0.000115017 -0.000026504 -0.000183636 10 1 0.000115017 0.000026504 -0.000183636 11 1 -0.000115017 0.000026504 0.000183636 12 1 -0.000115017 -0.000026504 0.000183636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428978 RMS 0.000615972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354949 RMS 0.000400357 Search for a local minimum. Step number 4 out of a maximum of 60 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= -3.77D-04 DEPred=-4.08D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.0123D+00 1.1837D-01 Trust test= 9.24D-01 RLast= 3.95D-02 DXMaxT set to 6.02D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00669 0.00669 0.00669 0.00669 Eigenvalues --- 0.03555 0.03555 0.05258 0.05271 0.10229 Eigenvalues --- 0.10369 0.13447 0.13447 0.21951 0.22587 Eigenvalues --- 0.23330 0.25000 0.25000 0.25278 0.29555 Eigenvalues --- 0.31092 0.31624 0.34503 0.34503 0.34503 Eigenvalues --- 0.34662 0.54113 0.60077 0.83861 1.02393 RFO step: Lambda=-1.80114393D-05 EMin= 4.81822380D-03 Quartic linear search produced a step of -0.01569. Iteration 1 RMS(Cart)= 0.00142120 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95508 -0.00064 -0.00002 -0.00143 -0.00145 2.95363 R2 2.89378 -0.00082 0.00009 -0.00264 -0.00256 2.89123 R3 2.06950 -0.00002 -0.00000 -0.00007 -0.00008 2.06942 R4 2.06950 -0.00002 -0.00000 -0.00007 -0.00008 2.06942 R5 2.37667 0.00135 -0.00003 0.00179 0.00176 2.37843 R6 2.39345 -0.00074 -0.00039 -0.00058 -0.00096 2.39249 R7 2.95508 -0.00064 -0.00002 -0.00143 -0.00145 2.95363 R8 2.06950 -0.00002 -0.00000 -0.00007 -0.00008 2.06942 R9 2.06950 -0.00002 -0.00000 -0.00007 -0.00008 2.06942 R10 2.37667 0.00135 -0.00003 0.00179 0.00176 2.37843 R11 2.39345 -0.00074 -0.00039 -0.00058 -0.00096 2.39249 A1 2.06005 -0.00048 0.00005 -0.00186 -0.00181 2.05824 A2 1.86993 0.00001 -0.00000 -0.00107 -0.00107 1.86885 A3 1.86993 0.00001 -0.00000 -0.00107 -0.00107 1.86885 A4 1.91515 0.00029 -0.00006 0.00204 0.00198 1.91713 A5 1.91515 0.00029 -0.00006 0.00204 0.00198 1.91713 A6 1.81781 -0.00009 0.00007 0.00003 0.00010 1.81791 A7 2.06979 0.00050 -0.00007 0.00159 0.00152 2.07131 A8 2.00496 -0.00017 -0.00003 -0.00033 -0.00036 2.00460 A9 2.20843 -0.00034 0.00010 -0.00126 -0.00116 2.20727 A10 2.06005 -0.00048 0.00005 -0.00186 -0.00181 2.05824 A11 1.91515 0.00029 -0.00006 0.00204 0.00198 1.91713 A12 1.91515 0.00029 -0.00006 0.00204 0.00198 1.91713 A13 1.86993 0.00001 -0.00000 -0.00107 -0.00107 1.86885 A14 1.86993 0.00001 -0.00000 -0.00107 -0.00107 1.86885 A15 1.81781 -0.00009 0.00007 0.00003 0.00010 1.81791 A16 2.06979 0.00050 -0.00007 0.00159 0.00152 2.07131 A17 2.00496 -0.00017 -0.00003 -0.00033 -0.00036 2.00460 A18 2.20843 -0.00034 0.00010 -0.00126 -0.00116 2.20727 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 2.17053 0.00005 -0.00004 0.00047 0.00043 2.17095 D4 -0.97107 0.00005 -0.00004 0.00047 0.00043 -0.97064 D5 -2.17053 -0.00005 0.00004 -0.00047 -0.00043 -2.17095 D6 0.97107 -0.00005 0.00004 -0.00047 -0.00043 0.97064 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.99366 -0.00010 -0.00001 -0.00114 -0.00116 -0.99482 D9 0.99366 0.00010 0.00001 0.00114 0.00116 0.99482 D10 0.99366 0.00010 0.00001 0.00114 0.00116 0.99482 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.15427 0.00021 0.00002 0.00228 0.00231 -1.15196 D13 -0.99366 -0.00010 -0.00001 -0.00114 -0.00116 -0.99482 D14 1.15427 -0.00021 -0.00002 -0.00228 -0.00231 1.15196 D15 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.17053 -0.00005 0.00004 -0.00047 -0.00043 -2.17095 D19 0.97107 -0.00005 0.00004 -0.00047 -0.00043 0.97064 D20 2.17053 0.00005 -0.00004 0.00047 0.00043 2.17095 D21 -0.97107 0.00005 -0.00004 0.00047 0.00043 -0.97064 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.004118 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-9.116241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006566 0.000000 0.025864 2 6 0 -0.089968 0.000000 1.585876 3 8 0 0.974845 0.000000 2.256903 4 8 0 -1.269420 0.000000 2.046067 5 6 0 1.400025 0.000000 -0.605864 6 6 0 1.496559 0.000000 -2.165876 7 8 0 0.431747 0.000000 -2.836903 8 8 0 2.676011 0.000000 -2.626067 9 1 0 1.970242 0.863875 -0.248377 10 1 0 1.970242 -0.863875 -0.248377 11 1 0 -0.563651 -0.863875 -0.331623 12 1 0 -0.563651 0.863875 -0.331623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562996 0.000000 3 O 2.432097 1.258611 0.000000 4 O 2.389426 1.266050 2.254146 0.000000 5 C 1.529971 2.650247 2.894169 3.762802 0.000000 6 C 2.650247 4.073416 4.453444 5.038959 1.562996 7 O 2.894169 4.453444 5.122677 5.170819 2.432097 8 O 3.762802 5.038959 5.170819 6.115167 2.389426 9 H 2.162756 2.890541 2.830817 4.062778 1.095091 10 H 2.162756 2.890541 2.830817 4.062778 1.095091 11 H 1.095091 2.155797 3.132685 2.626366 2.162756 12 H 1.095091 2.155797 3.132685 2.626366 2.162756 6 7 8 9 10 6 C 0.000000 7 O 1.258611 0.000000 8 O 1.266050 2.254146 0.000000 9 H 2.155797 3.132685 2.626366 0.000000 10 H 2.155797 3.132685 2.626366 1.727750 0.000000 11 H 2.890541 2.830817 4.062778 3.068006 2.535260 12 H 2.890541 2.830817 4.062778 2.535260 3.068006 11 12 11 H 0.000000 12 H 1.727750 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041008 0.763886 0.000000 2 6 0 -1.459227 1.420858 0.000000 3 8 0 -2.471399 0.672787 0.000000 4 8 0 -1.459227 2.686908 0.000000 5 6 0 0.041008 -0.763886 0.000000 6 6 0 1.459227 -1.420858 0.000000 7 8 0 2.471399 -0.672787 0.000000 8 8 0 1.459227 -2.686908 0.000000 9 1 0 -0.499293 -1.165158 0.863875 10 1 0 -0.499293 -1.165158 -0.863875 11 1 0 0.499293 1.165158 -0.863875 12 1 0 0.499293 1.165158 0.863875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5701921 0.9284908 0.8034466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4910462798 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.51D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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) = -455.911614633 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0035 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 0.000186244 -0.000000000 -0.000036139 2 6 -0.000474008 0.000000000 -0.000607876 3 8 0.000350678 0.000000000 0.000319804 4 8 0.000153556 -0.000000000 0.000010291 5 6 -0.000186244 -0.000000000 0.000036139 6 6 0.000474008 -0.000000000 0.000607876 7 8 -0.000350678 -0.000000000 -0.000319804 8 8 -0.000153556 0.000000000 -0.000010291 9 1 0.000003775 -0.000015840 -0.000055595 10 1 0.000003775 0.000015840 -0.000055595 11 1 -0.000003775 0.000015840 0.000055595 12 1 -0.000003775 -0.000015840 0.000055595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607876 RMS 0.000221840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468131 RMS 0.000124661 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-05 DEPred=-9.12D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-03 DXNew= 1.0123D+00 2.5246D-02 Trust test= 1.27D+00 RLast= 8.42D-03 DXMaxT set to 6.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00482 0.00669 0.00669 0.00669 0.00669 Eigenvalues --- 0.03564 0.03564 0.05170 0.05265 0.09736 Eigenvalues --- 0.10359 0.13437 0.13437 0.21948 0.22491 Eigenvalues --- 0.23871 0.24308 0.25000 0.25000 0.28207 Eigenvalues --- 0.30219 0.31624 0.34503 0.34503 0.34503 Eigenvalues --- 0.34717 0.54113 0.54150 0.80970 1.02393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.37775615D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36553 -0.36553 Iteration 1 RMS(Cart)= 0.00051720 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 7.15D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95363 -0.00028 -0.00053 -0.00051 -0.00104 2.95259 R2 2.89123 -0.00028 -0.00093 -0.00040 -0.00134 2.88989 R3 2.06942 -0.00003 -0.00003 -0.00009 -0.00011 2.06931 R4 2.06942 -0.00003 -0.00003 -0.00009 -0.00011 2.06931 R5 2.37843 0.00047 0.00064 0.00023 0.00088 2.37931 R6 2.39249 -0.00014 -0.00035 0.00007 -0.00029 2.39220 R7 2.95363 -0.00028 -0.00053 -0.00051 -0.00104 2.95259 R8 2.06942 -0.00003 -0.00003 -0.00009 -0.00011 2.06931 R9 2.06942 -0.00003 -0.00003 -0.00009 -0.00011 2.06931 R10 2.37843 0.00047 0.00064 0.00023 0.00088 2.37931 R11 2.39249 -0.00014 -0.00035 0.00007 -0.00029 2.39220 A1 2.05824 -0.00005 -0.00066 0.00041 -0.00025 2.05799 A2 1.86885 -0.00002 -0.00039 -0.00012 -0.00051 1.86835 A3 1.86885 -0.00002 -0.00039 -0.00012 -0.00051 1.86835 A4 1.91713 0.00005 0.00073 -0.00016 0.00056 1.91770 A5 1.91713 0.00005 0.00073 -0.00016 0.00056 1.91770 A6 1.81791 -0.00000 0.00004 0.00011 0.00015 1.81805 A7 2.07131 0.00008 0.00056 -0.00026 0.00030 2.07161 A8 2.00460 0.00004 -0.00013 0.00047 0.00034 2.00495 A9 2.20727 -0.00012 -0.00042 -0.00021 -0.00064 2.20663 A10 2.05824 -0.00005 -0.00066 0.00041 -0.00025 2.05799 A11 1.91713 0.00005 0.00073 -0.00016 0.00056 1.91770 A12 1.91713 0.00005 0.00073 -0.00016 0.00056 1.91770 A13 1.86885 -0.00002 -0.00039 -0.00012 -0.00051 1.86835 A14 1.86885 -0.00002 -0.00039 -0.00012 -0.00051 1.86835 A15 1.81791 -0.00000 0.00004 0.00011 0.00015 1.81805 A16 2.07131 0.00008 0.00056 -0.00026 0.00030 2.07161 A17 2.00460 0.00004 -0.00013 0.00047 0.00034 2.00495 A18 2.20727 -0.00012 -0.00042 -0.00021 -0.00064 2.20663 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 2.17095 0.00001 0.00016 -0.00001 0.00014 2.17110 D4 -0.97064 0.00001 0.00016 -0.00001 0.00014 -0.97050 D5 -2.17095 -0.00001 -0.00016 0.00001 -0.00014 -2.17110 D6 0.97064 -0.00001 -0.00016 0.00001 -0.00014 0.97050 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.99482 -0.00002 -0.00042 0.00002 -0.00040 -0.99522 D9 0.99482 0.00002 0.00042 -0.00002 0.00040 0.99522 D10 0.99482 0.00002 0.00042 -0.00002 0.00040 0.99522 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.15196 0.00005 0.00085 -0.00004 0.00080 -1.15116 D13 -0.99482 -0.00002 -0.00042 0.00002 -0.00040 -0.99522 D14 1.15196 -0.00005 -0.00085 0.00004 -0.00080 1.15116 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -2.17095 -0.00001 -0.00016 0.00001 -0.00014 -2.17110 D19 0.97064 -0.00001 -0.00016 0.00001 -0.00014 0.97050 D20 2.17095 0.00001 0.00016 -0.00001 0.00014 2.17110 D21 -0.97064 0.00001 0.00016 -0.00001 0.00014 -0.97050 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.188881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006785 0.000000 0.025491 2 6 0 -0.089834 0.000000 1.584945 3 8 0 0.975120 0.000000 2.256615 4 8 0 -1.269023 0.000000 2.045394 5 6 0 1.399806 0.000000 -0.605491 6 6 0 1.496425 0.000000 -2.164944 7 8 0 0.431471 0.000000 -2.836615 8 8 0 2.675614 0.000000 -2.625394 9 1 0 1.970214 0.863877 -0.248496 10 1 0 1.970214 -0.863877 -0.248496 11 1 0 -0.563623 -0.863877 -0.331504 12 1 0 -0.563623 0.863877 -0.331504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562444 0.000000 3 O 2.432198 1.259075 0.000000 4 O 2.389078 1.265899 2.254062 0.000000 5 C 1.529264 2.648969 2.893443 3.761628 0.000000 6 C 2.648969 4.071595 4.452185 5.037326 1.562444 7 O 2.893443 4.452185 5.122163 5.169690 2.432198 8 O 3.761628 5.037326 5.169690 6.113626 2.389078 9 H 2.162500 2.889911 2.830561 4.062126 1.095031 10 H 2.162500 2.889911 2.830561 4.062126 1.095031 11 H 1.095031 2.154886 3.132471 2.625551 2.162500 12 H 1.095031 2.154886 3.132471 2.625551 2.162500 6 7 8 9 10 6 C 0.000000 7 O 1.259075 0.000000 8 O 1.265899 2.254062 0.000000 9 H 2.154886 3.132471 2.625551 0.000000 10 H 2.154886 3.132471 2.625551 1.727753 0.000000 11 H 2.889911 2.830561 4.062126 3.067955 2.535195 12 H 2.889911 2.830561 4.062126 2.535195 3.067955 11 12 11 H 0.000000 12 H 1.727753 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040537 0.763557 0.000000 2 6 0 -1.458029 1.420783 0.000000 3 8 0 -2.471052 0.673083 0.000000 4 8 0 -1.458029 2.686682 0.000000 5 6 0 0.040537 -0.763557 0.000000 6 6 0 1.458029 -1.420783 0.000000 7 8 0 2.471052 -0.673083 0.000000 8 8 0 1.458029 -2.686682 0.000000 9 1 0 -0.499481 -1.165042 0.863877 10 1 0 -0.499481 -1.165042 -0.863877 11 1 0 0.499481 1.165042 -0.863877 12 1 0 0.499481 1.165042 0.863877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5699698 0.9290005 0.8038236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5361346085 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.51D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000135 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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) = -455.911615889 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0035 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 -0.000006679 0.000000000 0.000129016 2 6 -0.000045907 0.000000000 -0.000095461 3 8 0.000046707 -0.000000000 0.000023146 4 8 -0.000011596 -0.000000000 0.000003358 5 6 0.000006679 -0.000000000 -0.000129016 6 6 0.000045907 -0.000000000 0.000095461 7 8 -0.000046707 0.000000000 -0.000023146 8 8 0.000011596 0.000000000 -0.000003358 9 1 0.000001836 0.000001095 0.000011673 10 1 0.000001836 -0.000001095 0.000011673 11 1 -0.000001836 -0.000001095 -0.000011673 12 1 -0.000001836 0.000001095 -0.000011673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129016 RMS 0.000041536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067179 RMS 0.000018927 Search for a local minimum. Step number 6 out of a maximum of 60 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= -1.26D-06 DEPred=-1.19D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-03 DXNew= 1.0123D+00 1.0176D-02 Trust test= 1.06D+00 RLast= 3.39D-03 DXMaxT set to 6.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00482 0.00669 0.00669 0.00669 0.00669 Eigenvalues --- 0.03565 0.03565 0.05233 0.05263 0.10014 Eigenvalues --- 0.10358 0.13436 0.13436 0.21906 0.21948 Eigenvalues --- 0.23541 0.24529 0.25000 0.25000 0.27195 Eigenvalues --- 0.31145 0.31624 0.34503 0.34503 0.34503 Eigenvalues --- 0.34680 0.53233 0.54113 0.79480 1.02393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.72790710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12176 -0.17495 0.05318 Iteration 1 RMS(Cart)= 0.00005793 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 4.09D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95259 -0.00007 -0.00005 -0.00023 -0.00028 2.95231 R2 2.88989 0.00003 -0.00003 0.00010 0.00007 2.88996 R3 2.06931 0.00001 -0.00001 0.00003 0.00002 2.06933 R4 2.06931 0.00001 -0.00001 0.00003 0.00002 2.06933 R5 2.37931 0.00005 0.00001 0.00008 0.00009 2.37940 R6 2.39220 0.00001 0.00002 -0.00000 0.00001 2.39221 R7 2.95259 -0.00007 -0.00005 -0.00023 -0.00028 2.95231 R8 2.06931 0.00001 -0.00001 0.00003 0.00002 2.06933 R9 2.06931 0.00001 -0.00001 0.00003 0.00002 2.06933 R10 2.37931 0.00005 0.00001 0.00008 0.00009 2.37940 R11 2.39220 0.00001 0.00002 -0.00000 0.00001 2.39221 A1 2.05799 0.00002 0.00007 0.00003 0.00010 2.05808 A2 1.86835 -0.00000 -0.00000 0.00004 0.00004 1.86838 A3 1.86835 -0.00000 -0.00000 0.00004 0.00004 1.86838 A4 1.91770 -0.00001 -0.00004 -0.00002 -0.00005 1.91764 A5 1.91770 -0.00001 -0.00004 -0.00002 -0.00005 1.91764 A6 1.81805 0.00000 0.00001 -0.00010 -0.00008 1.81797 A7 2.07161 -0.00001 -0.00004 0.00002 -0.00002 2.07159 A8 2.00495 0.00001 0.00006 -0.00004 0.00003 2.00497 A9 2.20663 0.00000 -0.00002 0.00001 -0.00000 2.20663 A10 2.05799 0.00002 0.00007 0.00003 0.00010 2.05808 A11 1.91770 -0.00001 -0.00004 -0.00002 -0.00005 1.91764 A12 1.91770 -0.00001 -0.00004 -0.00002 -0.00005 1.91764 A13 1.86835 -0.00000 -0.00000 0.00004 0.00004 1.86838 A14 1.86835 -0.00000 -0.00000 0.00004 0.00004 1.86838 A15 1.81805 0.00000 0.00001 -0.00010 -0.00008 1.81797 A16 2.07161 -0.00001 -0.00004 0.00002 -0.00002 2.07159 A17 2.00495 0.00001 0.00006 -0.00004 0.00003 2.00497 A18 2.20663 0.00000 -0.00002 0.00001 -0.00000 2.20663 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 2.17110 -0.00000 -0.00001 0.00004 0.00003 2.17113 D4 -0.97050 -0.00000 -0.00001 0.00004 0.00003 -0.97046 D5 -2.17110 0.00000 0.00001 -0.00004 -0.00003 -2.17113 D6 0.97050 0.00000 0.00001 -0.00004 -0.00003 0.97046 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99522 0.00001 0.00001 0.00007 0.00008 -0.99514 D9 0.99522 -0.00001 -0.00001 -0.00007 -0.00008 0.99514 D10 0.99522 -0.00001 -0.00001 -0.00007 -0.00008 0.99514 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -1.15116 -0.00001 -0.00003 -0.00013 -0.00016 -1.15132 D13 -0.99522 0.00001 0.00001 0.00007 0.00008 -0.99514 D14 1.15116 0.00001 0.00003 0.00013 0.00016 1.15132 D15 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.17110 0.00000 0.00001 -0.00004 -0.00003 -2.17113 D19 0.97050 0.00000 0.00001 -0.00004 -0.00003 0.97046 D20 2.17110 -0.00000 -0.00001 0.00004 0.00003 2.17113 D21 -0.97050 -0.00000 -0.00001 0.00004 0.00003 -0.97046 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.762368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5624 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.5293 -DE/DX = 0.0 ! ! R3 R(1,11) 1.095 -DE/DX = 0.0 ! ! R4 R(1,12) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2591 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.2659 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5624 -DE/DX = -0.0001 ! ! R8 R(5,9) 1.095 -DE/DX = 0.0 ! ! R9 R(5,10) 1.095 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2591 -DE/DX = 0.0001 ! ! R11 R(6,8) 1.2659 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.9139 -DE/DX = 0.0 ! ! A2 A(2,1,11) 107.0483 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.0483 -DE/DX = 0.0 ! ! A4 A(5,1,11) 109.8758 -DE/DX = 0.0 ! ! A5 A(5,1,12) 109.8758 -DE/DX = 0.0 ! ! A6 A(11,1,12) 104.1668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6944 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.875 -DE/DX = 0.0 ! ! A9 A(3,2,4) 126.4306 -DE/DX = 0.0 ! ! A10 A(1,5,6) 117.9139 -DE/DX = 0.0 ! ! A11 A(1,5,9) 109.8758 -DE/DX = 0.0 ! ! A12 A(1,5,10) 109.8758 -DE/DX = 0.0 ! ! A13 A(6,5,9) 107.0483 -DE/DX = 0.0 ! ! A14 A(6,5,10) 107.0483 -DE/DX = 0.0 ! ! A15 A(9,5,10) 104.1668 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6944 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.875 -DE/DX = 0.0 ! ! A18 A(7,6,8) 126.4306 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 124.3947 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -55.6053 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -124.3947 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) 55.6053 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,9) -57.0217 -DE/DX = 0.0 ! ! D9 D(2,1,5,10) 57.0217 -DE/DX = 0.0 ! ! D10 D(11,1,5,6) 57.0217 -DE/DX = 0.0 ! ! D11 D(11,1,5,9) 180.0 -DE/DX = 0.0 ! ! D12 D(11,1,5,10) -65.9566 -DE/DX = 0.0 ! ! D13 D(12,1,5,6) -57.0217 -DE/DX = 0.0 ! ! D14 D(12,1,5,9) 65.9566 -DE/DX = 0.0 ! ! D15 D(12,1,5,10) -180.0 -DE/DX = 0.0 ! ! D16 D(1,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(1,5,6,8) 180.0 -DE/DX = 0.0 ! ! D18 D(9,5,6,7) -124.3947 -DE/DX = 0.0 ! ! D19 D(9,5,6,8) 55.6053 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) 124.3947 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) -55.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006785 0.000000 0.025491 2 6 0 -0.089834 0.000000 1.584945 3 8 0 0.975120 0.000000 2.256615 4 8 0 -1.269023 0.000000 2.045394 5 6 0 1.399806 0.000000 -0.605491 6 6 0 1.496425 0.000000 -2.164944 7 8 0 0.431471 0.000000 -2.836615 8 8 0 2.675614 0.000000 -2.625394 9 1 0 1.970214 0.863877 -0.248496 10 1 0 1.970214 -0.863877 -0.248496 11 1 0 -0.563623 -0.863877 -0.331504 12 1 0 -0.563623 0.863877 -0.331504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562444 0.000000 3 O 2.432198 1.259075 0.000000 4 O 2.389078 1.265899 2.254062 0.000000 5 C 1.529264 2.648969 2.893443 3.761628 0.000000 6 C 2.648969 4.071595 4.452185 5.037326 1.562444 7 O 2.893443 4.452185 5.122163 5.169690 2.432198 8 O 3.761628 5.037326 5.169690 6.113626 2.389078 9 H 2.162500 2.889911 2.830561 4.062126 1.095031 10 H 2.162500 2.889911 2.830561 4.062126 1.095031 11 H 1.095031 2.154886 3.132471 2.625551 2.162500 12 H 1.095031 2.154886 3.132471 2.625551 2.162500 6 7 8 9 10 6 C 0.000000 7 O 1.259075 0.000000 8 O 1.265899 2.254062 0.000000 9 H 2.154886 3.132471 2.625551 0.000000 10 H 2.154886 3.132471 2.625551 1.727753 0.000000 11 H 2.889911 2.830561 4.062126 3.067955 2.535195 12 H 2.889911 2.830561 4.062126 2.535195 3.067955 11 12 11 H 0.000000 12 H 1.727753 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040537 0.763557 0.000000 2 6 0 -1.458029 1.420783 0.000000 3 8 0 -2.471052 0.673083 0.000000 4 8 0 -1.458029 2.686682 0.000000 5 6 0 0.040537 -0.763557 -0.000000 6 6 0 1.458029 -1.420783 -0.000000 7 8 0 2.471052 -0.673083 0.000000 8 8 0 1.458029 -2.686682 -0.000000 9 1 0 -0.499481 -1.165042 0.863877 10 1 0 -0.499481 -1.165042 -0.863877 11 1 0 0.499481 1.165042 -0.863877 12 1 0 0.499481 1.165042 0.863877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5699698 0.9290005 0.8038236 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -18.76158 -18.76158 -18.75891 -18.75891 -9.95166 Alpha occ. eigenvalues -- -9.95165 -9.86568 -9.86544 -0.71785 -0.71670 Alpha occ. eigenvalues -- -0.62977 -0.62966 -0.46398 -0.34675 -0.19885 Alpha occ. eigenvalues -- -0.19083 -0.16426 -0.13644 -0.12262 -0.10472 Alpha occ. eigenvalues -- -0.10184 -0.10037 -0.06159 -0.05512 -0.03421 Alpha occ. eigenvalues -- 0.04772 0.04938 0.05022 0.06076 0.07211 Alpha occ. eigenvalues -- 0.07577 Alpha virt. eigenvalues -- 0.25713 0.26933 0.27442 0.28569 0.29010 Alpha virt. eigenvalues -- 0.29576 0.30859 0.32488 0.32808 0.33386 Alpha virt. eigenvalues -- 0.33579 0.34711 0.34745 0.35388 0.38197 Alpha virt. eigenvalues -- 0.39893 0.42622 0.43513 0.45874 0.48198 Alpha virt. eigenvalues -- 0.48435 0.48453 0.48944 0.50768 0.51215 Alpha virt. eigenvalues -- 0.51329 0.51344 0.52780 0.54307 0.54676 Alpha virt. eigenvalues -- 0.55295 0.55541 0.55775 0.55932 0.57734 Alpha virt. eigenvalues -- 0.58263 0.61407 0.61536 0.63582 0.64157 Alpha virt. eigenvalues -- 0.67396 0.70157 0.71003 0.73837 0.77724 Alpha virt. eigenvalues -- 0.78252 0.80675 0.81455 0.85943 0.87619 Alpha virt. eigenvalues -- 0.88240 0.91088 0.91875 0.94023 0.95525 Alpha virt. eigenvalues -- 0.95701 0.98183 0.98955 0.99314 0.99978 Alpha virt. eigenvalues -- 1.02366 1.04979 1.08207 1.10597 1.11267 Alpha virt. eigenvalues -- 1.15403 1.19588 1.21980 1.23198 1.28701 Alpha virt. eigenvalues -- 1.33148 1.34445 1.35042 1.35207 1.38053 Alpha virt. eigenvalues -- 1.38696 1.38972 1.39180 1.39701 1.44980 Alpha virt. eigenvalues -- 1.47370 1.48051 1.48263 1.51358 1.51479 Alpha virt. eigenvalues -- 1.52795 1.54805 1.55852 1.57290 1.57414 Alpha virt. eigenvalues -- 1.60725 1.65691 1.72053 1.73071 1.81074 Alpha virt. eigenvalues -- 1.85699 1.86644 1.87835 1.88335 1.89716 Alpha virt. eigenvalues -- 1.94149 1.95155 1.95826 1.99658 2.00208 Alpha virt. eigenvalues -- 2.01893 2.02503 2.02768 2.09724 2.14076 Alpha virt. eigenvalues -- 2.17205 2.19897 2.27251 2.37570 2.37999 Alpha virt. eigenvalues -- 2.39638 2.39679 2.43213 2.47228 2.52600 Alpha virt. eigenvalues -- 2.56156 2.56457 2.63366 2.69572 2.73462 Alpha virt. eigenvalues -- 2.80438 2.80878 2.82261 2.82377 2.83789 Alpha virt. eigenvalues -- 2.89097 2.95492 3.01929 3.02511 3.14201 Alpha virt. eigenvalues -- 3.16359 3.20506 3.23490 3.25194 3.26689 Alpha virt. eigenvalues -- 3.38812 3.56032 3.58530 3.63296 3.63599 Alpha virt. eigenvalues -- 3.68387 3.69918 3.70648 3.75027 3.77702 Alpha virt. eigenvalues -- 3.80267 3.83357 3.84125 3.84213 3.88143 Alpha virt. eigenvalues -- 3.88651 3.93029 3.96525 4.01698 4.06264 Alpha virt. eigenvalues -- 4.12428 4.14749 4.18782 4.23290 4.51471 Alpha virt. eigenvalues -- 4.53511 4.54768 4.59874 4.85972 5.35565 Alpha virt. eigenvalues -- 5.38372 5.39211 5.40436 5.52116 5.54977 Alpha virt. eigenvalues -- 5.57063 5.58275 6.03189 6.07856 6.38964 Alpha virt. eigenvalues -- 6.42072 7.09845 7.10718 7.14905 7.16808 Alpha virt. eigenvalues -- 7.18685 7.20220 7.21052 7.22047 7.35491 Alpha virt. eigenvalues -- 7.36207 7.43036 7.44540 7.45629 7.46880 Alpha virt. eigenvalues -- 7.56047 7.57008 7.57206 7.57942 7.67679 Alpha virt. eigenvalues -- 7.67855 24.20849 24.30634 24.41195 24.44027 Alpha virt. eigenvalues -- 50.28974 50.29649 50.33922 50.35567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.041566 -0.932829 -0.112455 -0.204500 -1.653800 0.302859 2 C -0.932829 5.256910 0.462987 0.472799 0.302859 0.085826 3 O -0.112455 0.462987 8.424546 -0.104812 -0.034733 0.036526 4 O -0.204500 0.472799 -0.104812 8.467289 0.059289 -0.005694 5 C -1.653800 0.302859 -0.034733 0.059289 8.041566 -0.932829 6 C 0.302859 0.085826 0.036526 -0.005694 -0.932829 5.256910 7 O -0.034733 0.036526 -0.000836 0.000700 -0.112455 0.462987 8 O 0.059289 -0.005694 0.000700 0.000002 -0.204500 0.472799 9 H -0.081349 0.016603 -0.006264 0.000171 0.388800 0.007473 10 H -0.081349 0.016603 -0.006264 0.000171 0.388800 0.007473 11 H 0.388800 0.007473 0.001266 -0.000683 -0.081349 0.016603 12 H 0.388800 0.007473 0.001266 -0.000683 -0.081349 0.016603 7 8 9 10 11 12 1 C -0.034733 0.059289 -0.081349 -0.081349 0.388800 0.388800 2 C 0.036526 -0.005694 0.016603 0.016603 0.007473 0.007473 3 O -0.000836 0.000700 -0.006264 -0.006264 0.001266 0.001266 4 O 0.000700 0.000002 0.000171 0.000171 -0.000683 -0.000683 5 C -0.112455 -0.204500 0.388800 0.388800 -0.081349 -0.081349 6 C 0.462987 0.472799 0.007473 0.007473 0.016603 0.016603 7 O 8.424546 -0.104812 0.001266 0.001266 -0.006264 -0.006264 8 O -0.104812 8.467289 -0.000683 -0.000683 0.000171 0.000171 9 H 0.001266 -0.000683 0.632554 -0.037449 0.009482 -0.007508 10 H 0.001266 -0.000683 -0.037449 0.632554 -0.007508 0.009482 11 H -0.006264 0.000171 0.009482 -0.007508 0.632554 -0.037449 12 H -0.006264 0.000171 -0.007508 0.009482 -0.037449 0.632554 Mulliken charges: 1 1 C -0.080297 2 C 0.272466 3 O -0.661928 4 O -0.684049 5 C -0.080297 6 C 0.272466 7 O -0.661928 8 O -0.684049 9 H 0.076904 10 H 0.076904 11 H 0.076904 12 H 0.076904 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073511 2 C 0.272466 3 O -0.661928 4 O -0.684049 5 C 0.073511 6 C 0.272466 7 O -0.661928 8 O -0.684049 Electronic spatial extent (au): = 1334.0005 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.8559 YY= -101.1390 ZZ= -50.3075 XY= 31.1407 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0884 YY= -16.3715 ZZ= 34.4600 XY= 31.1407 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1210.9284 YYYY= -1297.6686 ZZZZ= -73.0747 XXXY= 429.1989 XXXZ= 0.0000 YYYX= 500.6107 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -427.1303 XXZZ= -159.1763 YYZZ= -160.7332 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 96.3570 N-N= 3.375361346085D+02 E-N=-1.769295596881D+03 KE= 4.543328409830D+02 Symmetry AG KE= 2.187341666369D+02 Symmetry BG KE= 1.002890047834D+01 Symmetry AU KE= 9.818831479470D+00 Symmetry BU KE= 2.157509423883D+02 B after Tr= 0.000030 -0.000000 0.000074 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 O,6,B6,5,A5,1,D4,0 O,6,B7,5,A6,1,D5,0 H,5,B8,1,A7,2,D6,0 H,5,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.56244367 B2=1.2590751 B3=1.265899 B4=1.52926378 B5=1.56244367 B6=1.2590751 B7=1.265899 B8=1.09503091 B9=1.09503091 B10=1.09503091 B11=1.09503091 A1=118.69443862 A2=114.874989 A3=117.91393352 A4=117.91393352 A5=118.69443862 A6=114.874989 A7=109.87582998 A8=109.87582998 A9=107.04829432 A10=107.04829432 D1=180. D2=0. D3=180. D4=0. D5=180. D6=-57.02169062 D7=57.02169062 D8=124.3947134 D9=-124.3947134 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H4O4(2-)\BESSELMAN\25 -May-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4O4 (-2) succinate\\-2,1\C,0.0067847028,0.,0.0254911428\C,-0.0898343812,0. ,1.5849445645\O,0.9751202556,0.,2.256615411\O,-1.2690232899,0.,2.04539 41138\C,1.3998063579,0.,-0.6054909194\C,1.4964254418,0.,-2.1649443411\ O,0.431470805,0.,-2.8366151876\O,2.6756143505,0.,-2.6253938904\H,1.970 2136227,0.8638766471,-0.2484959907\H,1.9702136227,-0.8638766471,-0.248 4959907\H,-0.563622562,-0.8638766471,-0.3315037859\H,-0.563622562,0.86 38766471,-0.3315037859\\Version=ES64L-G16RevC.01\State=1-AG\HF=-455.91 16159\RMSD=1.646e-09\RMSF=4.154e-05\Dipole=0.,0.,0.\Quadrupole=3.34816 14,25.620144,-28.9683054,0.,16.5936277,0.\PG=C02H [SGH(C4O4),X(H4)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 4 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 35.1 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 14:54:17 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.chk" -------------------- C4H4O4(-2) succinate -------------------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0067847028,0.,0.0254911428 C,0,-0.0898343812,0.,1.5849445645 O,0,0.9751202556,0.,2.256615411 O,0,-1.2690232899,0.,2.0453941138 C,0,1.3998063579,0.,-0.6054909194 C,0,1.4964254418,0.,-2.1649443411 O,0,0.431470805,0.,-2.8366151876 O,0,2.6756143505,0.,-2.6253938904 H,0,1.9702136227,0.8638766471,-0.2484959907 H,0,1.9702136227,-0.8638766471,-0.2484959907 H,0,-0.563622562,-0.8638766471,-0.3315037859 H,0,-0.563622562,0.8638766471,-0.3315037859 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5624 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5293 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2591 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2659 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.5624 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.095 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.095 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2591 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.2659 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 117.9139 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 107.0483 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.0483 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 109.8758 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 109.8758 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 104.1668 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.6944 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 114.875 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 126.4306 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 117.9139 calculate D2E/DX2 analytically ! ! A11 A(1,5,9) 109.8758 calculate D2E/DX2 analytically ! ! A12 A(1,5,10) 109.8758 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 107.0483 calculate D2E/DX2 analytically ! ! A14 A(6,5,10) 107.0483 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 104.1668 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.6944 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 114.875 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 126.4306 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 124.3947 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,4) -55.6053 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -124.3947 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,4) 55.6053 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,9) -57.0217 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,10) 57.0217 calculate D2E/DX2 analytically ! ! D10 D(11,1,5,6) 57.0217 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,9) -180.0 calculate D2E/DX2 analytically ! ! D12 D(11,1,5,10) -65.9566 calculate D2E/DX2 analytically ! ! D13 D(12,1,5,6) -57.0217 calculate D2E/DX2 analytically ! ! D14 D(12,1,5,9) 65.9566 calculate D2E/DX2 analytically ! ! D15 D(12,1,5,10) -180.0 calculate D2E/DX2 analytically ! ! D16 D(1,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(9,5,6,7) -124.3947 calculate D2E/DX2 analytically ! ! D19 D(9,5,6,8) 55.6053 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,7) 124.3947 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,8) -55.6053 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 0.006785 0.000000 0.025491 2 6 0 -0.089834 0.000000 1.584945 3 8 0 0.975120 -0.000000 2.256615 4 8 0 -1.269023 0.000000 2.045394 5 6 0 1.399806 -0.000000 -0.605491 6 6 0 1.496425 -0.000000 -2.164944 7 8 0 0.431471 0.000000 -2.836615 8 8 0 2.675614 -0.000000 -2.625394 9 1 0 1.970214 0.863877 -0.248496 10 1 0 1.970214 -0.863877 -0.248496 11 1 0 -0.563623 -0.863877 -0.331504 12 1 0 -0.563623 0.863877 -0.331504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562444 0.000000 3 O 2.432198 1.259075 0.000000 4 O 2.389078 1.265899 2.254062 0.000000 5 C 1.529264 2.648969 2.893443 3.761628 0.000000 6 C 2.648969 4.071595 4.452185 5.037326 1.562444 7 O 2.893443 4.452185 5.122163 5.169690 2.432198 8 O 3.761628 5.037326 5.169690 6.113626 2.389078 9 H 2.162500 2.889911 2.830561 4.062126 1.095031 10 H 2.162500 2.889911 2.830561 4.062126 1.095031 11 H 1.095031 2.154886 3.132471 2.625551 2.162500 12 H 1.095031 2.154886 3.132471 2.625551 2.162500 6 7 8 9 10 6 C 0.000000 7 O 1.259075 0.000000 8 O 1.265899 2.254062 0.000000 9 H 2.154886 3.132471 2.625551 0.000000 10 H 2.154886 3.132471 2.625551 1.727753 0.000000 11 H 2.889911 2.830561 4.062126 3.067955 2.535195 12 H 2.889911 2.830561 4.062126 2.535195 3.067955 11 12 11 H 0.000000 12 H 1.727753 0.000000 Stoichiometry C4H4O4(2-) Framework group C2H[SGH(C4O4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040537 0.763557 0.000000 2 6 0 -1.458029 1.420783 0.000000 3 8 0 -2.471052 0.673083 0.000000 4 8 0 -1.458029 2.686682 0.000000 5 6 0 0.040537 -0.763557 0.000000 6 6 0 1.458029 -1.420783 0.000000 7 8 0 2.471052 -0.673083 0.000000 8 8 0 1.458029 -2.686682 0.000000 9 1 0 -0.499481 -1.165042 0.863877 10 1 0 -0.499481 -1.165042 -0.863877 11 1 0 0.499481 1.165042 -0.863877 12 1 0 0.499481 1.165042 0.863877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5699698 0.9290005 0.8038236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 90 symmetry adapted cartesian basis functions of AG symmetry. There are 38 symmetry adapted cartesian basis functions of BG symmetry. There are 38 symmetry adapted cartesian basis functions of AU symmetry. There are 90 symmetry adapted cartesian basis functions of BU symmetry. There are 82 symmetry adapted basis functions of AG symmetry. There are 38 symmetry adapted basis functions of BG symmetry. There are 38 symmetry adapted basis functions of AU symmetry. There are 82 symmetry adapted basis functions of BU symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5361346085 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 2.51D-05 NBF= 82 38 38 82 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 82 38 38 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135313/Gau-1958868.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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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) = -455.911615889 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 240 NOA= 31 NOB= 31 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.50118034D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.60D-14 5.56D-09 XBig12= 7.97D+01 3.58D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.60D-14 5.56D-09 XBig12= 2.83D+01 1.41D+00. 18 vectors produced by pass 2 Test12= 3.60D-14 5.56D-09 XBig12= 3.72D+00 3.90D-01. 18 vectors produced by pass 3 Test12= 3.60D-14 5.56D-09 XBig12= 1.01D-01 5.72D-02. 18 vectors produced by pass 4 Test12= 3.60D-14 5.56D-09 XBig12= 1.85D-03 6.20D-03. 18 vectors produced by pass 5 Test12= 3.60D-14 5.56D-09 XBig12= 1.36D-05 5.61D-04. 18 vectors produced by pass 6 Test12= 3.60D-14 5.56D-09 XBig12= 7.83D-08 4.51D-05. 9 vectors produced by pass 7 Test12= 3.60D-14 5.56D-09 XBig12= 2.93D-10 2.64D-06. 3 vectors produced by pass 8 Test12= 3.60D-14 5.56D-09 XBig12= 1.11D-12 1.51D-07. 2 vectors produced by pass 9 Test12= 3.60D-14 5.56D-09 XBig12= 4.02D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 140 with 18 vectors. Isotropic polarizability for W= 0.000000 83.14 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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -18.76158 -18.76158 -18.75891 -18.75891 -9.95166 Alpha occ. eigenvalues -- -9.95165 -9.86568 -9.86544 -0.71785 -0.71670 Alpha occ. eigenvalues -- -0.62977 -0.62966 -0.46398 -0.34675 -0.19885 Alpha occ. eigenvalues -- -0.19083 -0.16426 -0.13644 -0.12262 -0.10472 Alpha occ. eigenvalues -- -0.10184 -0.10037 -0.06159 -0.05512 -0.03421 Alpha occ. eigenvalues -- 0.04772 0.04938 0.05022 0.06076 0.07211 Alpha occ. eigenvalues -- 0.07577 Alpha virt. eigenvalues -- 0.25713 0.26933 0.27442 0.28569 0.29010 Alpha virt. eigenvalues -- 0.29576 0.30859 0.32488 0.32808 0.33386 Alpha virt. eigenvalues -- 0.33579 0.34711 0.34745 0.35388 0.38197 Alpha virt. eigenvalues -- 0.39893 0.42622 0.43513 0.45874 0.48198 Alpha virt. eigenvalues -- 0.48435 0.48453 0.48944 0.50768 0.51215 Alpha virt. eigenvalues -- 0.51329 0.51344 0.52780 0.54307 0.54676 Alpha virt. eigenvalues -- 0.55295 0.55541 0.55775 0.55932 0.57734 Alpha virt. eigenvalues -- 0.58263 0.61407 0.61536 0.63582 0.64157 Alpha virt. eigenvalues -- 0.67396 0.70157 0.71003 0.73837 0.77724 Alpha virt. eigenvalues -- 0.78252 0.80675 0.81455 0.85943 0.87619 Alpha virt. eigenvalues -- 0.88240 0.91088 0.91875 0.94023 0.95525 Alpha virt. eigenvalues -- 0.95701 0.98183 0.98955 0.99314 0.99978 Alpha virt. eigenvalues -- 1.02366 1.04979 1.08207 1.10597 1.11267 Alpha virt. eigenvalues -- 1.15403 1.19588 1.21980 1.23198 1.28701 Alpha virt. eigenvalues -- 1.33148 1.34445 1.35042 1.35207 1.38053 Alpha virt. eigenvalues -- 1.38696 1.38972 1.39180 1.39701 1.44980 Alpha virt. eigenvalues -- 1.47370 1.48051 1.48263 1.51358 1.51479 Alpha virt. eigenvalues -- 1.52795 1.54805 1.55852 1.57290 1.57414 Alpha virt. eigenvalues -- 1.60725 1.65691 1.72053 1.73071 1.81074 Alpha virt. eigenvalues -- 1.85699 1.86644 1.87835 1.88335 1.89716 Alpha virt. eigenvalues -- 1.94149 1.95155 1.95826 1.99658 2.00208 Alpha virt. eigenvalues -- 2.01893 2.02503 2.02768 2.09724 2.14076 Alpha virt. eigenvalues -- 2.17205 2.19897 2.27251 2.37570 2.37999 Alpha virt. eigenvalues -- 2.39638 2.39679 2.43213 2.47228 2.52600 Alpha virt. eigenvalues -- 2.56156 2.56457 2.63366 2.69572 2.73462 Alpha virt. eigenvalues -- 2.80438 2.80878 2.82261 2.82377 2.83789 Alpha virt. eigenvalues -- 2.89097 2.95492 3.01929 3.02511 3.14201 Alpha virt. eigenvalues -- 3.16359 3.20506 3.23490 3.25194 3.26689 Alpha virt. eigenvalues -- 3.38812 3.56032 3.58530 3.63296 3.63599 Alpha virt. eigenvalues -- 3.68387 3.69918 3.70648 3.75027 3.77702 Alpha virt. eigenvalues -- 3.80267 3.83357 3.84125 3.84213 3.88143 Alpha virt. eigenvalues -- 3.88651 3.93029 3.96525 4.01698 4.06264 Alpha virt. eigenvalues -- 4.12428 4.14749 4.18782 4.23290 4.51471 Alpha virt. eigenvalues -- 4.53511 4.54768 4.59874 4.85972 5.35565 Alpha virt. eigenvalues -- 5.38372 5.39211 5.40436 5.52116 5.54977 Alpha virt. eigenvalues -- 5.57063 5.58275 6.03189 6.07856 6.38964 Alpha virt. eigenvalues -- 6.42072 7.09845 7.10718 7.14905 7.16808 Alpha virt. eigenvalues -- 7.18685 7.20220 7.21052 7.22047 7.35490 Alpha virt. eigenvalues -- 7.36207 7.43036 7.44540 7.45629 7.46880 Alpha virt. eigenvalues -- 7.56047 7.57008 7.57206 7.57942 7.67679 Alpha virt. eigenvalues -- 7.67855 24.20849 24.30634 24.41195 24.44027 Alpha virt. eigenvalues -- 50.28974 50.29649 50.33922 50.35567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.041566 -0.932829 -0.112455 -0.204500 -1.653800 0.302859 2 C -0.932829 5.256910 0.462987 0.472799 0.302859 0.085826 3 O -0.112455 0.462987 8.424546 -0.104812 -0.034733 0.036526 4 O -0.204500 0.472799 -0.104812 8.467289 0.059289 -0.005694 5 C -1.653800 0.302859 -0.034733 0.059289 8.041566 -0.932829 6 C 0.302859 0.085826 0.036526 -0.005694 -0.932829 5.256910 7 O -0.034733 0.036526 -0.000836 0.000700 -0.112455 0.462987 8 O 0.059289 -0.005694 0.000700 0.000002 -0.204500 0.472799 9 H -0.081349 0.016603 -0.006264 0.000171 0.388800 0.007473 10 H -0.081349 0.016603 -0.006264 0.000171 0.388800 0.007473 11 H 0.388800 0.007473 0.001266 -0.000683 -0.081349 0.016603 12 H 0.388800 0.007473 0.001266 -0.000683 -0.081349 0.016603 7 8 9 10 11 12 1 C -0.034733 0.059289 -0.081349 -0.081349 0.388800 0.388800 2 C 0.036526 -0.005694 0.016603 0.016603 0.007473 0.007473 3 O -0.000836 0.000700 -0.006264 -0.006264 0.001266 0.001266 4 O 0.000700 0.000002 0.000171 0.000171 -0.000683 -0.000683 5 C -0.112455 -0.204500 0.388800 0.388800 -0.081349 -0.081349 6 C 0.462987 0.472799 0.007473 0.007473 0.016603 0.016603 7 O 8.424546 -0.104812 0.001266 0.001266 -0.006264 -0.006264 8 O -0.104812 8.467289 -0.000683 -0.000683 0.000171 0.000171 9 H 0.001266 -0.000683 0.632554 -0.037449 0.009482 -0.007508 10 H 0.001266 -0.000683 -0.037449 0.632554 -0.007508 0.009482 11 H -0.006264 0.000171 0.009482 -0.007508 0.632554 -0.037449 12 H -0.006264 0.000171 -0.007508 0.009482 -0.037449 0.632554 Mulliken charges: 1 1 C -0.080297 2 C 0.272466 3 O -0.661928 4 O -0.684049 5 C -0.080297 6 C 0.272466 7 O -0.661928 8 O -0.684049 9 H 0.076904 10 H 0.076904 11 H 0.076904 12 H 0.076904 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073511 2 C 0.272466 3 O -0.661928 4 O -0.684049 5 C 0.073511 6 C 0.272466 7 O -0.661928 8 O -0.684049 APT charges: 1 1 C 0.014190 2 C 1.178792 3 O -1.001558 4 O -1.080976 5 C 0.014190 6 C 1.178792 7 O -1.001558 8 O -1.080976 9 H -0.055224 10 H -0.055224 11 H -0.055224 12 H -0.055224 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096258 2 C 1.178792 3 O -1.001558 4 O -1.080976 5 C -0.096258 6 C 1.178792 7 O -1.001558 8 O -1.080976 Electronic spatial extent (au): = 1334.0005 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.8559 YY= -101.1390 ZZ= -50.3075 XY= 31.1407 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0884 YY= -16.3715 ZZ= 34.4600 XY= 31.1407 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1210.9284 YYYY= -1297.6685 ZZZZ= -73.0747 XXXY= 429.1989 XXXZ= -0.0000 YYYX= 500.6106 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -427.1303 XXZZ= -159.1763 YYZZ= -160.7332 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 96.3570 N-N= 3.375361346085D+02 E-N=-1.769295597487D+03 KE= 4.543328412128D+02 Symmetry AG KE= 2.187341667240D+02 Symmetry BG KE= 1.002890051031D+01 Symmetry AU KE= 9.818831508111D+00 Symmetry BU KE= 2.157509424704D+02 Exact polarizability: 94.619 -6.103 96.900 0.000 0.000 57.892 Approx polarizability: 116.072 11.633 128.190 -0.000 -0.000 83.609 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 --- -32.9993 -5.6005 0.0004 0.0010 0.0010 2.3733 Low frequencies --- 4.7692 19.1551 79.8504 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.1052036 27.0554313 91.4721181 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 AU BG AU Frequencies -- -32.9993 19.1517 79.8504 Red. masses -- 14.5765 1.9133 3.9058 Frc consts -- 0.0094 0.0004 0.0147 IR Inten -- 0.2628 0.0000 19.8619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 -0.00 -0.00 0.16 -0.00 0.00 0.29 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.01 3 8 0.00 -0.00 0.52 -0.00 0.00 0.06 -0.00 0.00 -0.08 4 8 0.00 -0.00 -0.42 0.00 -0.00 -0.09 -0.00 0.00 -0.17 5 6 -0.00 0.00 -0.11 -0.00 -0.00 -0.16 0.00 -0.00 0.29 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.01 7 8 -0.00 0.00 0.52 -0.00 0.00 -0.06 0.00 -0.00 -0.08 8 8 -0.00 0.00 -0.42 0.00 -0.00 0.09 0.00 -0.00 -0.17 9 1 -0.06 0.02 -0.14 -0.20 -0.20 -0.39 0.18 -0.01 0.40 10 1 0.06 -0.02 -0.14 0.20 0.20 -0.39 -0.18 0.01 0.40 11 1 -0.06 0.02 -0.14 0.20 0.20 0.39 0.18 -0.01 0.40 12 1 0.06 -0.02 -0.14 -0.20 -0.20 0.39 -0.18 0.01 0.40 4 5 6 BU AG AG Frequencies -- 137.3324 235.7908 376.9774 Red. masses -- 8.8285 10.6840 13.3917 Frc consts -- 0.0981 0.3500 1.1213 IR Inten -- 6.9475 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.26 -0.00 0.18 -0.01 0.00 -0.09 -0.10 -0.00 2 6 -0.00 -0.01 -0.00 0.26 -0.09 0.00 -0.02 -0.29 -0.00 3 8 -0.19 0.25 -0.00 0.39 -0.28 -0.00 -0.22 -0.06 0.00 4 8 0.31 -0.00 0.00 0.09 -0.09 -0.00 0.43 -0.32 0.00 5 6 -0.14 -0.26 0.00 -0.18 0.01 0.00 0.09 0.10 -0.00 6 6 -0.00 -0.01 0.00 -0.26 0.09 0.00 0.02 0.29 -0.00 7 8 -0.19 0.25 0.00 -0.39 0.28 -0.00 0.22 0.06 0.00 8 8 0.31 -0.00 -0.00 -0.09 0.09 -0.00 -0.43 0.32 0.00 9 1 -0.08 -0.32 0.01 -0.25 0.11 0.00 0.17 -0.01 0.00 10 1 -0.08 -0.32 -0.01 -0.25 0.11 -0.00 0.17 -0.01 -0.00 11 1 -0.08 -0.32 0.01 0.25 -0.11 -0.00 -0.17 0.01 -0.00 12 1 -0.08 -0.32 -0.01 0.25 -0.11 0.00 -0.17 0.01 0.00 7 8 9 BU AU BG Frequencies -- 540.6117 559.0128 594.4825 Red. masses -- 5.3102 1.5705 2.8489 Frc consts -- 0.9144 0.2891 0.5932 IR Inten -- 14.6902 5.9809 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.24 0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.10 2 6 -0.06 -0.12 0.00 -0.00 -0.00 0.13 0.00 0.00 0.24 3 8 -0.18 0.01 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.08 4 8 0.13 -0.15 -0.00 0.00 0.00 -0.05 -0.00 0.00 -0.09 5 6 0.14 0.24 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.10 6 6 -0.06 -0.12 -0.00 0.00 0.00 0.13 0.00 0.00 -0.24 7 8 -0.18 0.01 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.08 8 8 0.13 -0.15 0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.09 9 1 -0.03 0.41 -0.02 -0.37 -0.17 -0.27 0.43 -0.03 0.17 10 1 -0.03 0.41 0.02 0.37 0.17 -0.27 -0.43 0.03 0.17 11 1 -0.03 0.41 -0.02 -0.37 -0.17 -0.27 -0.43 0.03 -0.17 12 1 -0.03 0.41 0.02 0.37 0.17 -0.27 0.43 -0.03 -0.17 10 11 12 BU AG AU Frequencies -- 624.2479 711.0066 810.9585 Red. masses -- 6.9996 5.9098 1.9660 Frc consts -- 1.6071 1.7602 0.7618 IR Inten -- 42.0364 0.0000 8.9629 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.14 0.00 0.26 -0.05 0.00 0.00 -0.00 -0.09 2 6 0.06 -0.04 0.00 0.13 -0.11 -0.00 0.00 -0.00 0.18 3 8 -0.11 0.21 -0.00 -0.08 0.19 -0.00 -0.00 0.00 -0.04 4 8 -0.22 -0.06 -0.00 -0.15 -0.17 0.00 -0.00 -0.00 -0.04 5 6 0.32 -0.14 -0.00 -0.26 0.05 0.00 -0.00 0.00 -0.09 6 6 0.06 -0.04 -0.00 -0.13 0.11 -0.00 -0.00 0.00 0.18 7 8 -0.11 0.21 0.00 0.08 -0.19 -0.00 0.00 -0.00 -0.04 8 8 -0.22 -0.06 0.00 0.15 0.17 0.00 0.00 0.00 -0.04 9 1 0.33 -0.16 -0.00 -0.34 0.20 0.02 0.06 0.44 0.17 10 1 0.33 -0.16 0.00 -0.34 0.20 -0.02 -0.06 -0.44 0.17 11 1 0.33 -0.16 -0.00 0.34 -0.20 -0.02 0.06 0.44 0.17 12 1 0.33 -0.16 0.00 0.34 -0.20 0.02 -0.06 -0.44 0.17 13 14 15 BU AG BG Frequencies -- 872.5983 896.5801 1031.9958 Red. masses -- 8.1629 4.9586 2.6855 Frc consts -- 3.6620 2.3485 1.6851 IR Inten -- 34.6409 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.00 0.26 0.01 -0.00 0.00 -0.00 0.19 2 6 -0.25 0.12 -0.00 -0.16 0.06 0.00 -0.00 0.00 -0.19 3 8 -0.13 -0.22 0.00 -0.14 -0.16 -0.00 0.00 -0.00 0.04 4 8 0.10 0.23 0.00 0.08 0.11 -0.00 0.00 0.00 0.04 5 6 0.24 -0.10 0.00 -0.26 -0.01 -0.00 0.00 -0.00 -0.19 6 6 -0.25 0.12 0.00 0.16 -0.06 0.00 -0.00 0.00 0.19 7 8 -0.13 -0.22 -0.00 0.14 0.16 -0.00 0.00 -0.00 -0.04 8 8 0.10 0.23 -0.00 -0.08 -0.11 -0.00 0.00 0.00 -0.04 9 1 0.29 -0.17 -0.01 -0.36 0.20 0.02 0.44 0.07 0.13 10 1 0.29 -0.17 0.01 -0.36 0.20 -0.02 -0.44 -0.07 0.13 11 1 0.29 -0.17 -0.01 0.36 -0.20 -0.02 -0.44 -0.07 -0.13 12 1 0.29 -0.17 0.01 0.36 -0.20 0.02 0.44 0.07 -0.13 16 17 18 AG AU BU Frequencies -- 1072.1977 1152.8874 1219.8519 Red. masses -- 3.6012 1.2703 1.3214 Frc consts -- 2.4392 0.9948 1.1585 IR Inten -- 0.0000 0.2341 44.0204 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.33 0.00 -0.00 -0.00 0.05 0.05 -0.10 -0.00 2 6 0.01 -0.02 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 -0.00 3 8 -0.02 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 4 8 0.02 -0.04 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 5 6 -0.08 -0.33 0.00 0.00 0.00 0.05 0.05 -0.10 0.00 6 6 -0.01 0.02 -0.00 0.00 0.00 -0.09 0.01 -0.02 0.00 7 8 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 8 8 -0.02 0.04 0.00 -0.00 -0.00 0.02 -0.01 0.04 -0.00 9 1 0.03 -0.44 0.02 -0.35 0.35 -0.00 -0.34 0.35 -0.03 10 1 0.03 -0.44 -0.02 0.35 -0.35 -0.00 -0.34 0.35 0.03 11 1 -0.03 0.44 -0.02 -0.35 0.35 -0.00 -0.34 0.35 -0.03 12 1 -0.03 0.44 0.02 0.35 -0.35 -0.00 -0.34 0.35 0.03 19 20 21 BG AG BU Frequencies -- 1291.6951 1316.7740 1349.2151 Red. masses -- 1.1282 1.6376 11.5072 Frc consts -- 1.1090 1.6730 12.3419 IR Inten -- 0.0000 0.0000 527.7058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.07 0.11 -0.10 -0.00 -0.09 0.06 -0.00 2 6 0.00 -0.00 0.03 0.02 -0.04 0.00 0.43 -0.26 -0.00 3 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.24 -0.12 0.00 4 8 -0.00 0.00 -0.00 -0.01 0.05 0.00 -0.04 0.28 0.00 5 6 -0.00 -0.00 -0.07 -0.11 0.10 -0.00 -0.09 0.06 0.00 6 6 0.00 -0.00 -0.03 -0.02 0.04 0.00 0.43 -0.26 0.00 7 8 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.24 -0.12 -0.00 8 8 -0.00 0.00 0.00 0.01 -0.05 0.00 -0.04 0.28 -0.00 9 1 -0.18 0.46 0.03 0.35 -0.33 0.08 0.16 -0.05 0.10 10 1 0.18 -0.46 0.03 0.35 -0.33 -0.08 0.16 -0.05 -0.10 11 1 0.18 -0.46 -0.03 -0.35 0.33 -0.08 0.16 -0.05 0.10 12 1 -0.18 0.46 -0.03 -0.35 0.33 0.08 0.16 -0.05 -0.10 22 23 24 AG AG BU Frequencies -- 1359.9096 1453.4236 1462.2834 Red. masses -- 9.9635 1.0957 1.1015 Frc consts -- 10.8563 1.3637 1.3877 IR Inten -- 0.0000 0.0000 18.6244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.00 0.02 0.06 0.00 -0.04 -0.04 0.00 2 6 0.40 -0.23 -0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 3 8 -0.22 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 0.26 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.13 -0.06 0.00 -0.02 -0.06 0.00 -0.04 -0.04 -0.00 6 6 -0.40 0.23 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 7 8 0.22 0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 0.04 -0.26 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 9 1 -0.20 0.07 -0.15 0.25 0.30 0.31 0.27 0.27 0.32 10 1 -0.20 0.07 0.15 0.25 0.30 -0.31 0.27 0.27 -0.32 11 1 0.20 -0.07 0.15 -0.25 -0.30 -0.31 0.27 0.27 0.32 12 1 0.20 -0.07 -0.15 -0.25 -0.30 0.31 0.27 0.27 -0.32 25 26 27 BU AG AG Frequencies -- 1581.9181 1585.1142 3012.6448 Red. masses -- 10.8853 9.9284 1.0604 Frc consts -- 16.0494 14.6977 5.6704 IR Inten -- 1273.3199 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.00 -0.00 -0.05 0.00 -0.04 -0.03 -0.00 2 6 0.29 0.48 -0.00 0.27 0.46 -0.00 0.00 -0.00 0.00 3 8 -0.19 -0.15 0.00 -0.17 -0.14 0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.19 0.00 -0.01 -0.18 -0.00 -0.00 0.00 -0.00 5 6 0.01 -0.04 0.00 0.00 0.05 0.00 0.04 0.03 -0.00 6 6 0.29 0.48 0.00 -0.27 -0.46 -0.00 -0.00 0.00 0.00 7 8 -0.19 -0.15 -0.00 0.17 0.14 0.00 0.00 0.00 -0.00 8 8 -0.01 -0.19 -0.00 0.01 0.18 -0.00 0.00 -0.00 -0.00 9 1 -0.17 0.05 -0.10 0.22 -0.08 0.08 -0.23 -0.18 0.40 10 1 -0.17 0.05 0.10 0.22 -0.08 -0.08 -0.23 -0.18 -0.40 11 1 -0.17 0.05 -0.10 -0.22 0.08 -0.08 0.23 0.18 -0.40 12 1 -0.17 0.05 0.10 -0.22 0.08 0.08 0.23 0.18 0.40 28 29 30 BU BG AU Frequencies -- 3016.4929 3022.8294 3048.8134 Red. masses -- 1.0606 1.0982 1.1017 Frc consts -- 5.6858 5.9122 6.0334 IR Inten -- 82.0046 0.0000 90.2512 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.00 0.00 0.00 0.06 0.00 0.00 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.04 0.03 0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.07 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.23 -0.18 0.40 -0.25 -0.18 0.39 -0.25 -0.19 0.39 10 1 -0.23 -0.18 -0.40 0.25 0.18 0.39 0.25 0.19 0.39 11 1 -0.23 -0.18 0.40 0.25 0.18 -0.39 -0.25 -0.19 0.39 12 1 -0.23 -0.18 -0.40 -0.25 -0.18 -0.39 0.25 0.19 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 116.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 324.012746 1942.669891 2245.195610 X 0.708735 0.705475 0.000000 Y -0.705475 0.708735 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26732 0.04458 0.03858 Rotational constants (GHZ): 5.56997 0.92900 0.80382 1 imaginary frequencies ignored. Zero-point vibrational energy 205976.9 (Joules/Mol) 49.22966 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.56 114.89 197.59 339.25 542.39 (Kelvin) 777.82 804.29 855.33 898.15 1022.98 1166.79 1255.47 1289.98 1484.81 1542.65 1658.75 1755.09 1858.46 1894.54 1941.22 1956.61 2091.15 2103.90 2276.03 2280.63 4334.52 4340.06 4349.18 4386.56 Zero-point correction= 0.078452 (Hartree/Particle) Thermal correction to Energy= 0.085608 Thermal correction to Enthalpy= 0.086552 Thermal correction to Gibbs Free Energy= 0.045219 Sum of electronic and zero-point Energies= -455.833163 Sum of electronic and thermal Energies= -455.826008 Sum of electronic and thermal Enthalpies= -455.825064 Sum of electronic and thermal Free Energies= -455.866397 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.720 23.823 86.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.161 Rotational 0.889 2.981 27.360 Vibrational 51.942 17.862 19.471 Vibration 1 0.593 1.986 6.720 Vibration 2 0.600 1.963 3.895 Vibration 3 0.614 1.916 2.841 Vibration 4 0.655 1.786 1.834 Vibration 5 0.748 1.519 1.051 Vibration 6 0.896 1.160 0.564 Vibration 7 0.915 1.120 0.526 Vibration 8 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.158718D-20 -20.799372 -47.892325 Total V=0 0.193295D+16 15.286220 35.197823 Vib (Bot) 0.151880D-33 -33.818498 -77.869970 Vib (Bot) 1 0.108163D+02 1.034079 2.381056 Vib (Bot) 2 0.257918D+01 0.411481 0.947470 Vib (Bot) 3 0.148166D+01 0.170750 0.393165 Vib (Bot) 4 0.833170D+00 -0.079266 -0.182518 Vib (Bot) 5 0.480629D+00 -0.318190 -0.732659 Vib (Bot) 6 0.292896D+00 -0.533287 -1.227938 Vib (Bot) 7 0.278297D+00 -0.555492 -1.279067 Vib (Bot) 8 0.252600D+00 -0.597567 -1.375949 Vib (V=0) 0.184967D+03 2.267095 5.220179 Vib (V=0) 1 0.113279D+02 1.054148 2.427266 Vib (V=0) 2 0.312719D+01 0.495155 1.140136 Vib (V=0) 3 0.206375D+01 0.314658 0.724527 Vib (V=0) 4 0.147169D+01 0.167815 0.386408 Vib (V=0) 5 0.119355D+01 0.076839 0.176928 Vib (V=0) 6 0.107947D+01 0.033211 0.076472 Vib (V=0) 7 0.107223D+01 0.030289 0.069742 Vib (V=0) 8 0.106018D+01 0.025381 0.058443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491137D+08 7.691202 17.709648 Rotational 0.212776D+06 5.327923 12.267997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006678 0.000000000 0.000129013 2 6 -0.000045912 -0.000000000 -0.000095464 3 8 0.000046712 0.000000000 0.000023150 4 8 -0.000011596 -0.000000000 0.000003359 5 6 0.000006678 0.000000000 -0.000129013 6 6 0.000045912 -0.000000000 0.000095464 7 8 -0.000046712 -0.000000000 -0.000023150 8 8 0.000011596 -0.000000000 -0.000003359 9 1 0.000001836 0.000001096 0.000011673 10 1 0.000001836 -0.000001096 0.000011673 11 1 -0.000001836 -0.000001096 -0.000011673 12 1 -0.000001836 0.000001096 -0.000011673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129013 RMS 0.000041537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067178 RMS 0.000018927 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 --- -0.00104 0.00006 0.00162 0.03190 0.03375 Eigenvalues --- 0.03931 0.03997 0.07548 0.07695 0.07727 Eigenvalues --- 0.07931 0.10517 0.13192 0.18130 0.18341 Eigenvalues --- 0.19992 0.20508 0.22501 0.23214 0.27874 Eigenvalues --- 0.31896 0.31974 0.32229 0.33265 0.33348 Eigenvalues --- 0.33983 0.49751 0.50075 0.69844 0.70426 Eigenvalue 1 is -1.04D-03 should be greater than 0.000000 Eigenvector: D5 D18 D3 D20 D1 1 0.29100 0.29100 0.29100 0.29100 0.27589 D16 D6 D19 D4 D21 1 0.27589 0.26677 0.26677 0.26677 0.26677 Angle between quadratic step and forces= 41.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007957 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95259 -0.00007 0.00000 -0.00042 -0.00042 2.95218 R2 2.88989 0.00003 0.00000 0.00018 0.00018 2.89007 R3 2.06931 0.00001 0.00000 0.00003 0.00003 2.06934 R4 2.06931 0.00001 0.00000 0.00003 0.00003 2.06934 R5 2.37931 0.00005 0.00000 0.00012 0.00012 2.37942 R6 2.39220 0.00001 0.00000 0.00002 0.00002 2.39222 R7 2.95259 -0.00007 0.00000 -0.00042 -0.00042 2.95218 R8 2.06931 0.00001 0.00000 0.00003 0.00003 2.06934 R9 2.06931 0.00001 0.00000 0.00003 0.00003 2.06934 R10 2.37931 0.00005 0.00000 0.00012 0.00012 2.37942 R11 2.39220 0.00001 0.00000 0.00002 0.00002 2.39222 A1 2.05799 0.00002 0.00000 0.00014 0.00014 2.05812 A2 1.86835 -0.00000 0.00000 0.00012 0.00012 1.86846 A3 1.86835 -0.00000 0.00000 0.00012 0.00012 1.86846 A4 1.91770 -0.00001 0.00000 -0.00013 -0.00013 1.91756 A5 1.91770 -0.00001 0.00000 -0.00013 -0.00013 1.91756 A6 1.81805 0.00000 0.00000 -0.00014 -0.00014 1.81791 A7 2.07161 -0.00001 0.00000 -0.00003 -0.00003 2.07158 A8 2.00495 0.00001 0.00000 0.00007 0.00007 2.00501 A9 2.20663 0.00000 0.00000 -0.00004 -0.00004 2.20659 A10 2.05799 0.00002 0.00000 0.00014 0.00014 2.05812 A11 1.91770 -0.00001 0.00000 -0.00013 -0.00013 1.91756 A12 1.91770 -0.00001 0.00000 -0.00013 -0.00013 1.91756 A13 1.86835 -0.00000 0.00000 0.00012 0.00012 1.86846 A14 1.86835 -0.00000 0.00000 0.00012 0.00012 1.86846 A15 1.81805 0.00000 0.00000 -0.00014 -0.00014 1.81791 A16 2.07161 -0.00001 0.00000 -0.00003 -0.00003 2.07158 A17 2.00495 0.00001 0.00000 0.00007 0.00007 2.00501 A18 2.20663 0.00000 0.00000 -0.00004 -0.00004 2.20659 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 2.17110 -0.00000 0.00000 0.00003 0.00003 2.17112 D4 -0.97050 -0.00000 0.00000 0.00003 0.00003 -0.97047 D5 -2.17110 0.00000 0.00000 -0.00003 -0.00003 -2.17112 D6 0.97050 0.00000 0.00000 -0.00003 -0.00003 0.97047 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.99522 0.00001 0.00000 0.00016 0.00016 -0.99506 D9 0.99522 -0.00001 0.00000 -0.00016 -0.00016 0.99506 D10 0.99522 -0.00001 0.00000 -0.00016 -0.00016 0.99506 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.15116 -0.00001 0.00000 -0.00031 -0.00031 -1.15147 D13 -0.99522 0.00001 0.00000 0.00016 0.00016 -0.99506 D14 1.15116 0.00001 0.00000 0.00031 0.00031 1.15147 D15 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.17110 0.00000 0.00000 -0.00003 -0.00003 -2.17112 D19 0.97050 0.00000 0.00000 -0.00003 -0.00003 0.97047 D20 2.17110 -0.00000 0.00000 0.00003 0.00003 2.17112 D21 -0.97050 -0.00000 0.00000 0.00003 0.00003 -0.97047 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.852473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5624 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.5293 -DE/DX = 0.0 ! ! R3 R(1,11) 1.095 -DE/DX = 0.0 ! ! R4 R(1,12) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2591 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.2659 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5624 -DE/DX = -0.0001 ! ! R8 R(5,9) 1.095 -DE/DX = 0.0 ! ! R9 R(5,10) 1.095 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2591 -DE/DX = 0.0001 ! ! R11 R(6,8) 1.2659 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.9139 -DE/DX = 0.0 ! ! A2 A(2,1,11) 107.0483 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.0483 -DE/DX = 0.0 ! ! A4 A(5,1,11) 109.8758 -DE/DX = 0.0 ! ! A5 A(5,1,12) 109.8758 -DE/DX = 0.0 ! ! A6 A(11,1,12) 104.1668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6944 -DE/DX = 0.0 ! ! A8 A(1,2,4) 114.875 -DE/DX = 0.0 ! ! A9 A(3,2,4) 126.4306 -DE/DX = 0.0 ! ! A10 A(1,5,6) 117.9139 -DE/DX = 0.0 ! ! A11 A(1,5,9) 109.8758 -DE/DX = 0.0 ! ! A12 A(1,5,10) 109.8758 -DE/DX = 0.0 ! ! A13 A(6,5,9) 107.0483 -DE/DX = 0.0 ! ! A14 A(6,5,10) 107.0483 -DE/DX = 0.0 ! ! A15 A(9,5,10) 104.1668 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.6944 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.875 -DE/DX = 0.0 ! ! A18 A(7,6,8) 126.4306 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 124.3947 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -55.6053 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -124.3947 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) 55.6053 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,9) -57.0217 -DE/DX = 0.0 ! ! D9 D(2,1,5,10) 57.0217 -DE/DX = 0.0 ! ! D10 D(11,1,5,6) 57.0217 -DE/DX = 0.0 ! ! D11 D(11,1,5,9) 180.0 -DE/DX = 0.0 ! ! D12 D(11,1,5,10) -65.9566 -DE/DX = 0.0 ! ! D13 D(12,1,5,6) -57.0217 -DE/DX = 0.0 ! ! D14 D(12,1,5,9) 65.9566 -DE/DX = 0.0 ! ! D15 D(12,1,5,10) 180.0 -DE/DX = 0.0 ! ! D16 D(1,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(1,5,6,8) 180.0 -DE/DX = 0.0 ! ! D18 D(9,5,6,7) -124.3947 -DE/DX = 0.0 ! ! D19 D(9,5,6,8) 55.6053 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) 124.3947 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) -55.6053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 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 0.831371D+02 0.123196D+02 0.137075D+02 aniso 0.393655D+02 0.583337D+01 0.649050D+01 xx 0.924630D+02 0.137016D+02 0.152451D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.578915D+02 0.857864D+01 0.954503D+01 zx -0.526075D+01 -0.779562D+00 -0.867380D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.990567D+02 0.146787D+02 0.163322D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H4O4(2-)\BESSELMAN\25 -May-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C4H4O4(-2) succinate\\-2,1\C,0.0067847028,0.,0.02549 11428\C,-0.0898343812,0.,1.5849445645\O,0.9751202556,0.,2.256615411\O, -1.2690232899,0.,2.0453941138\C,1.3998063579,0.,-0.6054909194\C,1.4964 254418,0.,-2.1649443411\O,0.431470805,0.,-2.8366151876\O,2.6756143505, 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UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 7 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 9.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:01:27 2024.