Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485848/Gau-16340.inp" -scrdir="/scratch/webmo-13362/485848/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16341. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C2O4(-2) -------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 Variables: B1 1.62927 B2 1.29349 B3 1.29349 B4 1.29349 B5 1.29349 A1 116.56307 A2 116.56307 A3 116.56307 A4 116.56307 D1 180. D2 -24.95846 D3 155.04154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6293 estimate D2E/DX2 ! ! R2 R(1,5) 1.2935 estimate D2E/DX2 ! ! R3 R(1,6) 1.2935 estimate D2E/DX2 ! ! R4 R(2,3) 1.2935 estimate D2E/DX2 ! ! R5 R(2,4) 1.2935 estimate D2E/DX2 ! ! A1 A(2,1,5) 116.5631 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.5631 estimate D2E/DX2 ! ! A3 A(5,1,6) 126.8739 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.5631 estimate D2E/DX2 ! ! A5 A(1,2,4) 116.5631 estimate D2E/DX2 ! ! A6 A(3,2,4) 126.8739 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -24.9585 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 155.0415 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 155.0415 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -24.9585 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= 25 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 1.629274 3 8 0 1.156949 0.000000 2.207699 4 8 0 -1.156949 0.000000 2.207699 5 8 0 1.048906 0.488187 -0.578424 6 8 0 -1.048906 -0.488187 -0.578424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.629274 0.000000 3 O 2.492481 1.293485 0.000000 4 O 2.492481 1.293485 2.313897 0.000000 5 O 1.293485 2.492481 2.830632 3.587004 0.000000 6 O 1.293485 2.492481 3.587004 2.830632 2.313897 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.814637 2 6 0 0.000000 -0.000000 -0.814637 3 8 0 -0.250000 1.129615 -1.393061 4 8 0 0.250000 -1.129615 -1.393061 5 8 0 0.250000 1.129615 1.393061 6 8 0 -0.250000 -1.129615 1.393061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9012933 3.5074782 2.2792811 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.0905075906 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 2.63D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B3) (B1) (B2) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (B2) (A) (B3) (A) Virtual (B3) (B2) (B1) (A) (B2) (B1) (B3) (B1) (B3) (A) (B2) (B3) (B2) (A) (B1) (B2) (A) (B1) (A) (B3) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (B1) (A) (A) (B1) (B2) (B3) (B2) (B3) (A) (B1) (A) (B3) (B2) (B1) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (B2) (B1) (A) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B1) (B2) (A) (B3) (B1) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.007692048 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (B2) (A) (B3) (A) Virtual (B3) (B2) (B1) (A) (B2) (B1) (B3) (B3) (B1) (A) (B2) (B2) (B3) (A) (B2) (B1) (A) (B1) (B1) (A) (B3) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (B1) (A) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B3) (B2) (B1) (B2) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (B1) (A) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B1) (B2) (A) (B3) (B1) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.68117 -18.68117 -18.68116 -18.68116 -9.86509 Alpha occ. eigenvalues -- -9.86498 -0.60065 -0.57440 -0.51462 -0.49936 Alpha occ. eigenvalues -- -0.16678 -0.05074 -0.01824 -0.00085 0.00660 Alpha occ. eigenvalues -- 0.02571 0.05701 0.12125 0.15793 0.16191 Alpha occ. eigenvalues -- 0.16214 0.19498 0.20254 Alpha virt. eigenvalues -- 0.41040 0.51899 0.63217 0.68559 0.74732 Alpha virt. eigenvalues -- 0.76564 0.88917 0.95463 0.97591 1.00251 Alpha virt. eigenvalues -- 1.03007 1.05557 1.07576 1.12597 1.25366 Alpha virt. eigenvalues -- 1.25388 1.25985 1.31775 1.36210 1.36671 Alpha virt. eigenvalues -- 1.37154 1.43334 1.47027 1.47098 1.49313 Alpha virt. eigenvalues -- 1.52968 1.55624 1.71656 1.81850 1.84531 Alpha virt. eigenvalues -- 1.88113 1.97779 1.99763 2.03181 2.09160 Alpha virt. eigenvalues -- 2.13669 2.24985 2.25749 2.26012 2.26175 Alpha virt. eigenvalues -- 2.29331 2.30553 2.31318 2.36779 2.39884 Alpha virt. eigenvalues -- 2.42085 2.45669 2.52963 2.72069 2.75653 Alpha virt. eigenvalues -- 2.80960 2.92180 3.03960 3.09822 3.13813 Alpha virt. eigenvalues -- 3.16305 3.29318 3.31389 3.35456 3.44740 Alpha virt. eigenvalues -- 3.57189 4.06806 4.33687 4.45986 4.48997 Alpha virt. eigenvalues -- 4.72748 4.94645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682900 0.243508 -0.086999 -0.086999 0.421740 0.421740 2 C 0.243508 4.682900 0.421740 0.421740 -0.086999 -0.086999 3 O -0.086999 0.421740 8.439228 -0.080343 0.006276 0.002151 4 O -0.086999 0.421740 -0.080343 8.439228 0.002151 0.006276 5 O 0.421740 -0.086999 0.006276 0.002151 8.439228 -0.080343 6 O 0.421740 -0.086999 0.002151 0.006276 -0.080343 8.439228 Mulliken charges: 1 1 C 0.404108 2 C 0.404108 3 O -0.702054 4 O -0.702054 5 O -0.702054 6 O -0.702054 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.404108 2 C 0.404108 3 O -0.702054 4 O -0.702054 5 O -0.702054 6 O -0.702054 Electronic spatial extent (au): = 511.1944 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= -34.2216 YY= -52.3305 ZZ= -58.7574 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2149 YY= -3.8940 ZZ= -10.3209 XY= -0.0000 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= -5.8645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.6985 YYYY= -235.5398 ZZZZ= -408.8887 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -42.4298 XXZZ= -65.3245 YYZZ= -128.3989 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.030905075906D+02 E-N=-1.315941691305D+03 KE= 3.738677884947D+02 Symmetry A KE= 1.119960135805D+02 Symmetry B1 KE= 1.090297588142D+02 Symmetry B2 KE= 7.626456379168D+01 Symmetry B3 KE= 7.657745230834D+01 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 -0.000000000 -0.000000000 -0.013448909 2 6 0.000000000 0.000000000 0.013448909 3 8 -0.030046193 -0.000808231 -0.009637362 4 8 0.030046193 0.000808231 -0.009637362 5 8 -0.027581341 -0.011945569 0.009637362 6 8 0.027581341 0.011945569 0.009637361 ------------------------------------------------------------------- Cartesian Forces: Max 0.030046193 RMS 0.015540215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031184258 RMS 0.016556308 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21875 R2 0.00000 0.69035 R3 0.00000 0.00000 0.69035 R4 0.00000 0.00000 0.00000 0.69035 R5 0.00000 0.00000 0.00000 0.00000 0.69035 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.25000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.21875 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.69035 0.69035 Eigenvalues --- 0.69035 0.69035 RFO step: Lambda=-6.79307529D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06171986 RMS(Int)= 0.00177658 Iteration 2 RMS(Cart)= 0.00183914 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07888 -0.00583 0.00000 -0.02583 -0.02583 3.05305 R2 2.44433 -0.03118 0.00000 -0.04473 -0.04473 2.39960 R3 2.44433 -0.03118 0.00000 -0.04473 -0.04473 2.39960 R4 2.44433 -0.03118 0.00000 -0.04473 -0.04473 2.39960 R5 2.44433 -0.03118 0.00000 -0.04473 -0.04473 2.39960 A1 2.03441 0.00392 0.00000 0.01528 0.01528 2.04969 A2 2.03441 0.00392 0.00000 0.01528 0.01528 2.04969 A3 2.21437 -0.00785 0.00000 -0.03056 -0.03056 2.18380 A4 2.03441 0.00392 0.00000 0.01528 0.01528 2.04969 A5 2.03441 0.00392 0.00000 0.01528 0.01528 2.04969 A6 2.21437 -0.00785 0.00000 -0.03056 -0.03056 2.18380 D1 -0.43561 -0.00088 0.00000 -0.09716 -0.09716 -0.53277 D2 2.70599 -0.00088 0.00000 -0.09716 -0.09716 2.60882 D3 2.70599 -0.00088 0.00000 -0.09716 -0.09716 2.60882 D4 -0.43561 -0.00088 0.00000 -0.09716 -0.09716 -0.53277 Item Value Threshold Converged? Maximum Force 0.031184 0.000450 NO RMS Force 0.016556 0.000300 NO Maximum Displacement 0.103423 0.001800 NO RMS Displacement 0.061711 0.001200 NO Predicted change in Energy=-3.563769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.006834 2 6 0 0.000000 0.000000 1.622440 3 8 0 1.125637 -0.054729 2.207568 4 8 0 -1.125637 0.054729 2.207568 5 8 0 0.997425 0.524593 -0.578293 6 8 0 -0.997425 -0.524593 -0.578293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.615606 0.000000 3 O 2.472505 1.269815 0.000000 4 O 2.472505 1.269815 2.253934 0.000000 5 O 1.269815 2.472505 2.848346 3.534005 0.000000 6 O 1.269815 2.472505 3.534005 2.848346 2.253934 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.807803 2 6 0 0.000000 -0.000000 -0.807803 3 8 0 -0.296670 1.087217 -1.392931 4 8 0 0.296670 -1.087217 -1.392931 5 8 0 0.296670 1.087217 1.392931 6 8 0 -0.296670 -1.087217 1.392931 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2194626 3.4750902 2.3459671 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.8961633099 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 2.76D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (B2) (A) (B3) (A) Virtual (B3) (B2) (B1) (A) (B2) (B1) (B3) (B3) (B1) (A) (B2) (B2) (B3) (A) (B2) (B1) (A) (B1) (B1) (A) (B3) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (B1) (A) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (A) (B3) (B2) (B1) (B2) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (B1) (A) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B1) (B2) (A) (B3) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.011154122 A.U. after 12 cycles NFock= 12 Conv=0.62D-09 -V/T= 2.0076 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 -0.000000000 -0.000000000 -0.002107882 2 6 0.000000000 0.000000000 0.002107882 3 8 0.001535596 -0.000914398 -0.001853433 4 8 -0.001535596 0.000914398 -0.001853433 5 8 0.001006352 0.001476968 0.001853433 6 8 -0.001006352 -0.001476968 0.001853433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107882 RMS 0.001402456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003794823 RMS 0.001828379 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.46D-03 DEPred=-3.56D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6568D-01 Trust test= 9.71D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21642 R2 -0.00744 0.68968 R3 -0.00744 -0.00067 0.68968 R4 -0.00744 -0.00067 -0.00067 0.68968 R5 -0.00744 -0.00067 -0.00067 -0.00067 0.68968 A1 -0.00025 -0.00870 -0.00870 -0.00870 -0.00870 A2 -0.00025 -0.00870 -0.00870 -0.00870 -0.00870 A3 0.00050 0.01740 0.01740 0.01740 0.01740 A4 -0.00025 -0.00870 -0.00870 -0.00870 -0.00870 A5 -0.00025 -0.00870 -0.00870 -0.00870 -0.00870 A6 0.00050 0.01740 0.01740 0.01740 0.01740 D1 -0.00020 -0.00111 -0.00111 -0.00111 -0.00111 D2 -0.00020 -0.00111 -0.00111 -0.00111 -0.00111 D3 -0.00020 -0.00111 -0.00111 -0.00111 -0.00111 D4 -0.00020 -0.00111 -0.00111 -0.00111 -0.00111 A1 A2 A3 A4 A5 A1 0.25269 A2 0.00269 0.25269 A3 -0.00537 -0.00537 0.26075 A4 0.00269 0.00269 -0.00537 0.25269 A5 0.00269 0.00269 -0.00537 0.00269 0.25269 A6 -0.00537 -0.00537 0.01075 -0.00537 -0.00537 D1 0.00014 0.00014 -0.00028 0.00014 0.00014 D2 0.00014 0.00014 -0.00028 0.00014 0.00014 D3 0.00014 0.00014 -0.00028 0.00014 0.00014 D4 0.00014 0.00014 -0.00028 0.00014 0.00014 A6 D1 D2 D3 D4 A6 0.26075 D1 -0.00028 0.00229 D2 -0.00028 -0.00001 0.00229 D3 -0.00028 -0.00001 -0.00001 0.00229 D4 -0.00028 -0.00001 -0.00001 -0.00001 0.00229 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00230 0.00230 0.21582 0.25000 Eigenvalues --- 0.25000 0.25000 0.27363 0.69035 0.69035 Eigenvalues --- 0.69035 0.69691 RFO step: Lambda=-1.11459002D-03 EMin= 2.23783461D-03 Quartic linear search produced a step of -0.00772. Iteration 1 RMS(Cart)= 0.11045492 RMS(Int)= 0.03517966 Iteration 2 RMS(Cart)= 0.03763980 RMS(Int)= 0.00061386 Iteration 3 RMS(Cart)= 0.00064481 RMS(Int)= 0.00000011 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.60D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05305 -0.00160 0.00020 -0.00891 -0.00871 3.04434 R2 2.39960 0.00055 0.00035 -0.00234 -0.00200 2.39760 R3 2.39960 0.00055 0.00035 -0.00234 -0.00200 2.39760 R4 2.39960 0.00055 0.00035 -0.00234 -0.00200 2.39760 R5 2.39960 0.00055 0.00035 -0.00234 -0.00200 2.39760 A1 2.04969 -0.00190 -0.00012 -0.00630 -0.00642 2.04327 A2 2.04969 -0.00190 -0.00012 -0.00630 -0.00642 2.04327 A3 2.18380 0.00379 0.00024 0.01260 0.01283 2.19664 A4 2.04969 -0.00190 -0.00012 -0.00630 -0.00642 2.04327 A5 2.04969 -0.00190 -0.00012 -0.00630 -0.00642 2.04327 A6 2.18380 0.00379 0.00024 0.01260 0.01283 2.19664 D1 -0.53277 -0.00089 0.00075 -0.26697 -0.26621 -0.79899 D2 2.60882 -0.00089 0.00075 -0.26697 -0.26621 2.34261 D3 2.60882 -0.00089 0.00075 -0.26697 -0.26621 2.34261 D4 -0.53277 -0.00089 0.00075 -0.26697 -0.26621 -0.79899 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.282342 0.001800 NO RMS Displacement 0.146819 0.001200 NO Predicted change in Energy=-7.075261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.009138 2 6 0 0.000000 0.000000 1.620136 3 8 0 1.111161 -0.204138 2.197538 4 8 0 -1.111161 0.204138 2.197538 5 8 0 0.921256 0.653941 -0.568264 6 8 0 -0.921256 -0.653941 -0.568264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610998 0.000000 3 O 2.462812 1.268757 0.000000 4 O 2.462812 1.268757 2.259514 0.000000 5 O 1.268757 2.462812 2.902072 3.461604 0.000000 6 O 1.268757 2.462812 3.461604 2.902072 2.259514 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.805499 2 6 0 0.000000 0.000000 -0.805499 3 8 0 -0.439421 1.040798 -1.382901 4 8 0 0.439421 -1.040798 -1.382901 5 8 0 0.439421 1.040798 1.382901 6 8 0 -0.439421 -1.040798 1.382901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1887832 3.3628846 2.4386862 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.0447541633 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 3.64D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (B1) (A) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B2) (B1) (B3) (B3) (B1) (A) (B2) (B2) (B3) (A) (B2) (B1) (A) (B1) (B3) (A) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (B1) (A) (B1) (A) (B2) (B3) (B2) (A) (B1) (A) (B3) (B3) (B1) (B2) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (B2) (B1) (A) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B1) (A) (B2) (B3) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.012299362 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0075 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 0.000000000 0.000000000 0.005623623 2 6 -0.000000000 -0.000000000 -0.005623623 3 8 0.002189164 -0.001398187 0.001158979 4 8 -0.002189164 0.001398187 0.001158979 5 8 0.001394747 0.002191358 -0.001158979 6 8 -0.001394747 -0.002191358 -0.001158979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623623 RMS 0.002304737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305664 RMS 0.001709575 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.15D-03 DEPred=-7.08D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 8.4853D-01 1.5989D+00 Trust test= 1.62D+00 RLast= 5.33D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05239 R2 0.19374 0.44040 R3 0.19374 -0.24996 0.44040 R4 0.19374 -0.24996 -0.24996 0.44040 R5 0.19374 -0.24996 -0.24996 -0.24996 0.44040 A1 0.17008 -0.22398 -0.22398 -0.22398 -0.22398 A2 0.17008 -0.22398 -0.22398 -0.22398 -0.22398 A3 -0.34016 0.44796 0.44796 0.44796 0.44796 A4 0.17008 -0.22398 -0.22398 -0.22398 -0.22398 A5 0.17008 -0.22398 -0.22398 -0.22398 -0.22398 A6 -0.34016 0.44796 0.44796 0.44796 0.44796 D1 -0.01579 0.01719 0.01719 0.01719 0.01719 D2 -0.01579 0.01719 0.01719 0.01719 0.01719 D3 -0.01579 0.01719 0.01719 0.01719 0.01719 D4 -0.01579 0.01719 0.01719 0.01719 0.01719 A1 A2 A3 A4 A5 A1 0.05979 A2 -0.19021 0.05979 A3 0.38042 0.38042 -0.51084 A4 -0.19021 -0.19021 0.38042 0.05979 A5 -0.19021 -0.19021 0.38042 -0.19021 0.05979 A6 0.38042 0.38042 -0.76084 0.38042 0.38042 D1 0.01427 0.01427 -0.02855 0.01427 0.01427 D2 0.01427 0.01427 -0.02855 0.01427 0.01427 D3 0.01427 0.01427 -0.02855 0.01427 0.01427 D4 0.01427 0.01427 -0.02855 0.01427 0.01427 A6 D1 D2 D3 D4 A6 -0.51084 D1 -0.02855 0.00055 D2 -0.02855 -0.00175 0.00055 D3 -0.02855 -0.00175 -0.00175 0.00055 D4 -0.02855 -0.00175 -0.00175 -0.00175 0.00055 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -3.10806 0.00001 0.00230 0.00230 0.20678 Eigenvalues --- 0.25000 0.25000 0.25000 0.60697 0.69035 Eigenvalues --- 0.69035 0.69035 RFO step: Lambda=-3.10806449D+00 EMin=-3.10806096D+00 I= 1 Eig= -3.11D+00 Dot1= -1.99D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.99D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.12D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13035848 RMS(Int)= 0.03447440 Iteration 2 RMS(Cart)= 0.05026180 RMS(Int)= 0.00095691 Iteration 3 RMS(Cart)= 0.00097574 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04434 -0.00331 0.00000 -0.13065 -0.13065 2.91370 R2 2.39760 0.00267 0.00000 0.14896 0.14896 2.54656 R3 2.39760 0.00267 0.00000 0.14896 0.14896 2.54656 R4 2.39760 0.00267 0.00000 0.14896 0.14896 2.54656 R5 2.39760 0.00267 0.00000 0.14896 0.14896 2.54656 A1 2.04327 -0.00005 0.00000 0.14537 0.14537 2.18865 A2 2.04327 -0.00005 0.00000 0.14537 0.14537 2.18865 A3 2.19664 0.00010 0.00000 -0.29075 -0.29075 1.90589 A4 2.04327 -0.00005 0.00000 0.14537 0.14537 2.18865 A5 2.04327 -0.00005 0.00000 0.14537 0.14537 2.18865 A6 2.19664 0.00010 0.00000 -0.29075 -0.29075 1.90589 D1 -0.79899 -0.00105 0.00000 -0.01199 -0.01199 -0.81098 D2 2.34261 -0.00105 0.00000 -0.01199 -0.01199 2.33062 D3 2.34261 -0.00105 0.00000 -0.01199 -0.01199 2.33062 D4 -0.79899 -0.00105 0.00000 -0.01199 -0.01199 -0.81098 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.318728 0.001800 NO RMS Displacement 0.169219 0.001200 NO Predicted change in Energy=-5.614360D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.043706 2 6 0 0.000000 0.000000 1.585569 3 8 0 1.079157 -0.204953 2.366202 4 8 0 -1.079157 0.204953 2.366202 5 8 0 0.891897 0.641175 -0.736927 6 8 0 -0.891897 -0.641175 -0.736927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541863 0.000000 3 O 2.569158 1.347581 0.000000 4 O 2.569158 1.347581 2.196894 0.000000 5 O 1.347581 2.569158 3.221865 3.701993 0.000000 6 O 1.347581 2.569158 3.701993 3.221865 2.196894 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.770932 2 6 0 0.000000 -0.000000 -0.770932 3 8 0 -0.433301 1.009374 -1.551565 4 8 0 0.433301 -1.009374 -1.551565 5 8 0 0.433301 1.009374 1.551565 6 8 0 -0.433301 -1.009374 1.551565 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5466216 2.8030231 2.1646383 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.4504075819 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 3.99D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B2) (B1) (B3) (B3) (B1) (B2) (A) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) (B1) (B2) (B2) (B3) (B1) (A) (B3) (A) (B3) (B1) (A) (B1) (B2) (A) (B3) (B2) (B1) (A) (B3) (A) (B3) (B1) (B2) (B2) (B1) (B3) (B2) (A) (B3) (B2) (B1) (B2) (A) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -376.953734006 A.U. after 13 cycles NFock= 13 Conv=0.80D-09 -V/T= 2.0092 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 -0.000000000 -0.000000000 -0.146966063 2 6 0.000000000 0.000000000 0.146966063 3 8 -0.020688821 0.002914743 -0.079115386 4 8 0.020688820 -0.002914744 -0.079115386 5 8 -0.017526865 -0.011372423 0.079115386 6 8 0.017526866 0.011372423 0.079115386 ------------------------------------------------------------------- Cartesian Forces: Max 0.146966063 RMS 0.062352544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088959154 RMS 0.051425399 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20030 R2 0.03025 0.66911 R3 0.03025 -0.02124 0.66911 R4 0.03025 -0.02124 -0.02124 0.66911 R5 0.03025 -0.02124 -0.02124 -0.02124 0.66911 A1 0.00917 -0.01183 -0.01183 -0.01183 -0.01183 A2 0.00917 -0.01183 -0.01183 -0.01183 -0.01183 A3 -0.01834 0.02365 0.02365 0.02365 0.02365 A4 0.00917 -0.01183 -0.01183 -0.01183 -0.01183 A5 0.00917 -0.01183 -0.01183 -0.01183 -0.01183 A6 -0.01834 0.02365 0.02365 0.02365 0.02365 D1 -0.00226 0.00176 0.00176 0.00176 0.00176 D2 -0.00226 0.00176 0.00176 0.00176 0.00176 D3 -0.00226 0.00176 0.00176 0.00176 0.00176 D4 -0.00226 0.00176 0.00176 0.00176 0.00176 A1 A2 A3 A4 A5 A1 0.25934 A2 0.00934 0.25934 A3 -0.01868 -0.01868 0.28736 A4 0.00934 0.00934 -0.01868 0.25934 A5 0.00934 0.00934 -0.01868 0.00934 0.25934 A6 -0.01868 -0.01868 0.03736 -0.01868 -0.01868 D1 -0.00078 -0.00078 0.00155 -0.00078 -0.00078 D2 -0.00078 -0.00078 0.00155 -0.00078 -0.00078 D3 -0.00078 -0.00078 0.00155 -0.00078 -0.00078 D4 -0.00078 -0.00078 0.00155 -0.00078 -0.00078 A6 D1 D2 D3 D4 A6 0.28736 D1 0.00155 0.00179 D2 0.00155 -0.00051 0.00179 D3 0.00155 -0.00051 -0.00051 0.00179 D4 0.00155 -0.00051 -0.00051 -0.00051 0.00179 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00230 0.00230 0.18043 0.25000 Eigenvalues --- 0.25000 0.25000 0.35157 0.63602 0.69035 Eigenvalues --- 0.69035 0.69035 RFO step: Lambda=-2.26729133D-03 EMin= 5.34482101D-06 Quartic linear search produced a step of -0.98501. Iteration 1 RMS(Cart)= 0.18175793 RMS(Int)= 0.14843101 Iteration 2 RMS(Cart)= 0.11549599 RMS(Int)= 0.04386815 Iteration 3 RMS(Cart)= 0.04722663 RMS(Int)= 0.00095798 Iteration 4 RMS(Cart)= 0.00100720 RMS(Int)= 0.00000026 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.51D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91370 -0.01126 0.12869 -0.04167 0.08702 3.00072 R2 2.54656 -0.06284 -0.14672 0.00939 -0.13734 2.40922 R3 2.54656 -0.06284 -0.14672 0.00939 -0.13734 2.40922 R4 2.54656 -0.06284 -0.14672 0.00939 -0.13734 2.40922 R5 2.54656 -0.06284 -0.14672 0.00939 -0.13734 2.40922 A1 2.18865 -0.04448 -0.14320 -0.00415 -0.14734 2.04130 A2 2.18865 -0.04448 -0.14320 -0.00415 -0.14734 2.04130 A3 1.90589 0.08896 0.28639 0.00830 0.29469 2.20058 A4 2.18865 -0.04448 -0.14320 -0.00415 -0.14734 2.04130 A5 2.18865 -0.04448 -0.14320 -0.00415 -0.14734 2.04130 A6 1.90589 0.08896 0.28639 0.00830 0.29469 2.20058 D1 -0.81098 -0.00103 0.01181 -0.48893 -0.47712 -1.28810 D2 2.33062 -0.00103 0.01181 -0.48893 -0.47712 1.85350 D3 2.33062 -0.00103 0.01181 -0.48893 -0.47712 1.85350 D4 -0.81098 -0.00103 0.01181 -0.48893 -0.47712 -1.28810 Item Value Threshold Converged? Maximum Force 0.088959 0.000450 NO RMS Force 0.051425 0.000300 NO Maximum Displacement 0.500562 0.001800 NO RMS Displacement 0.315728 0.001200 NO Predicted change in Energy=-5.438625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.020681 2 6 0 0.000000 0.000000 1.608594 3 8 0 1.034696 -0.469839 2.186556 4 8 0 -1.034696 0.469839 2.186556 5 8 0 0.739816 0.862564 -0.557282 6 8 0 -0.739816 -0.862564 -0.557282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587913 0.000000 3 O 2.445886 1.274906 0.000000 4 O 2.445886 1.274906 2.272746 0.000000 5 O 1.274906 2.445886 3.064457 3.291166 0.000000 6 O 1.274906 2.445886 3.291166 3.064457 2.272746 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.793956 2 6 0 0.000000 -0.000000 -0.793956 3 8 0 -0.682321 0.908725 -1.371919 4 8 0 0.682321 -0.908725 -1.371919 5 8 0 0.682321 0.908725 1.371919 6 8 0 -0.682321 -0.908725 1.371919 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1169303 3.0566895 2.6827343 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.7179408226 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 4.87D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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 (B1) (A) (B2) (B3) (B3) (B2) (A) (B3) (B1) (B2) (A) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) Virtual (B1) (A) (B2) (B3) (B3) (B2) (A) (B3) (B1) (B2) (A) (B1) (A) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.014220932 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0077 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 0.000000000 0.000000000 0.002502814 2 6 -0.000000000 -0.000000000 -0.002502814 3 8 -0.003200768 0.000842140 -0.000674804 4 8 0.003200768 -0.000842140 -0.000674804 5 8 -0.002546510 -0.002114095 0.000674804 6 8 0.002546510 0.002114095 0.000674804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200768 RMS 0.001797623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003852421 RMS 0.002058285 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.92D-03 DEPred=-5.44D-04 R= 3.53D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-01 DXNew= 1.4270D+00 2.9385D+00 Trust test= 3.53D+00 RLast= 9.79D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11823 R2 0.10020 0.64463 R3 0.10020 -0.04573 0.64463 R4 0.10020 -0.04573 -0.04573 0.64463 R5 0.10020 -0.04573 -0.04573 -0.04573 0.64463 A1 0.00502 -0.01262 -0.01262 -0.01262 -0.01262 A2 0.00502 -0.01262 -0.01262 -0.01262 -0.01262 A3 -0.01005 0.02524 0.02524 0.02524 0.02524 A4 0.00502 -0.01262 -0.01262 -0.01262 -0.01262 A5 0.00502 -0.01262 -0.01262 -0.01262 -0.01262 A6 -0.01005 0.02524 0.02524 0.02524 0.02524 D1 -0.00060 -0.00208 -0.00208 -0.00208 -0.00208 D2 -0.00060 -0.00208 -0.00208 -0.00208 -0.00208 D3 -0.00060 -0.00208 -0.00208 -0.00208 -0.00208 D4 -0.00060 -0.00208 -0.00208 -0.00208 -0.00208 A1 A2 A3 A4 A5 A1 0.25966 A2 0.00966 0.25966 A3 -0.01933 -0.01933 0.28865 A4 0.00966 0.00966 -0.01933 0.25966 A5 0.00966 0.00966 -0.01933 0.00966 0.25966 A6 -0.01933 -0.01933 0.03865 -0.01933 -0.01933 D1 -0.00039 -0.00039 0.00079 -0.00039 -0.00039 D2 -0.00039 -0.00039 0.00079 -0.00039 -0.00039 D3 -0.00039 -0.00039 0.00079 -0.00039 -0.00039 D4 -0.00039 -0.00039 0.00079 -0.00039 -0.00039 A6 D1 D2 D3 D4 A6 0.28865 D1 0.00079 0.00192 D2 0.00079 -0.00038 0.00192 D3 0.00079 -0.00038 -0.00038 0.00192 D4 0.00079 -0.00038 -0.00038 -0.00038 0.00192 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00230 0.00230 0.02619 0.25000 Eigenvalues --- 0.25000 0.25000 0.35133 0.61454 0.69035 Eigenvalues --- 0.69035 0.69035 RFO step: Lambda=-3.43862272D-04 EMin= 3.69317555D-04 Quartic linear search produced a step of 0.38221. Iteration 1 RMS(Cart)= 0.11098055 RMS(Int)= 0.08993462 Iteration 2 RMS(Cart)= 0.09631030 RMS(Int)= 0.00398638 Iteration 3 RMS(Cart)= 0.00419415 RMS(Int)= 0.00000437 Iteration 4 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00072 -0.00385 -0.01667 0.03363 0.01695 3.01767 R2 2.40922 -0.00321 0.00444 -0.02090 -0.01646 2.39277 R3 2.40922 -0.00321 0.00444 -0.02090 -0.01646 2.39277 R4 2.40922 -0.00321 0.00444 -0.02090 -0.01646 2.39277 R5 2.40922 -0.00321 0.00444 -0.02090 -0.01646 2.39277 A1 2.04130 0.00070 -0.00075 -0.00143 -0.00218 2.03912 A2 2.04130 0.00070 -0.00075 -0.00143 -0.00218 2.03912 A3 2.20058 -0.00141 0.00151 0.00286 0.00437 2.20495 A4 2.04130 0.00070 -0.00075 -0.00143 -0.00218 2.03912 A5 2.04130 0.00070 -0.00075 -0.00143 -0.00218 2.03912 A6 2.20058 -0.00141 0.00151 0.00286 0.00437 2.20495 D1 -1.28810 -0.00060 -0.18694 -0.18712 -0.37406 -1.66215 D2 1.85350 -0.00060 -0.18694 -0.18712 -0.37406 1.47944 D3 1.85350 -0.00060 -0.18694 -0.18712 -0.37406 1.47944 D4 -1.28810 -0.00060 -0.18694 -0.18712 -0.37406 -1.66215 Item Value Threshold Converged? Maximum Force 0.003852 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.341003 0.001800 NO RMS Displacement 0.206635 0.001200 NO Predicted change in Energy=-8.387953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.016195 2 6 0 0.000000 0.000000 1.613079 3 8 0 0.923966 -0.650290 2.184627 4 8 0 -0.923966 0.650290 2.184627 5 8 0 0.563284 0.979439 -0.555353 6 8 0 -0.563284 -0.979439 -0.555353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.596885 0.000000 3 O 2.445136 1.266198 0.000000 4 O 2.445136 1.266198 2.259725 0.000000 5 O 1.266198 2.445136 3.208364 3.134923 0.000000 6 O 1.266198 2.445136 3.134923 3.208364 2.259725 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.798442 2 6 0 -0.000000 -0.000000 -0.798442 3 8 0 -0.761619 -0.834582 -1.369990 4 8 0 0.761619 0.834582 -1.369990 5 8 0 -0.761619 0.834582 1.369990 6 8 0 0.761619 -0.834582 1.369990 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1876242 2.9298327 2.8085117 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.4173973261 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 4.92D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B2) (B3) (B1) (A) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) Virtual (B2) (B3) (B1) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (A) (A) (B2) (B1) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B1) (A) (B2) (A) (B3) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.014234971 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0074 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 0.000000000 0.000000000 0.015626346 2 6 -0.000000000 -0.000000000 -0.015626346 3 8 0.005849289 -0.003917597 0.004949532 4 8 -0.005849289 0.003917597 0.004949532 5 8 0.003649974 0.006019920 -0.004949532 6 8 -0.003649974 -0.006019920 -0.004949532 ------------------------------------------------------------------- Cartesian Forces: Max 0.015626346 RMS 0.006602204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008514477 RMS 0.004723271 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.40D-05 DEPred=-8.39D-04 R= 1.67D-02 Trust test= 1.67D-02 RLast= 7.49D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07995 R2 0.05538 0.68638 R3 0.05538 -0.00398 0.68638 R4 0.05538 -0.00398 -0.00398 0.68638 R5 0.05538 -0.00398 -0.00398 -0.00398 0.68638 A1 0.01215 -0.00472 -0.00472 -0.00472 -0.00472 A2 0.01215 -0.00472 -0.00472 -0.00472 -0.00472 A3 -0.02429 0.00944 0.00944 0.00944 0.00944 A4 0.01215 -0.00472 -0.00472 -0.00472 -0.00472 A5 0.01215 -0.00472 -0.00472 -0.00472 -0.00472 A6 -0.02429 0.00944 0.00944 0.00944 0.00944 D1 -0.00300 0.00113 0.00113 0.00113 0.00113 D2 -0.00300 0.00113 0.00113 0.00113 0.00113 D3 -0.00300 0.00113 0.00113 0.00113 0.00113 D4 -0.00300 0.00113 0.00113 0.00113 0.00113 A1 A2 A3 A4 A5 A1 0.25834 A2 0.00834 0.25834 A3 -0.01668 -0.01668 0.28336 A4 0.00834 0.00834 -0.01668 0.25834 A5 0.00834 0.00834 -0.01668 0.00834 0.25834 A6 -0.01668 -0.01668 0.03336 -0.01668 -0.01668 D1 0.00002 0.00002 -0.00005 0.00002 0.00002 D2 0.00002 0.00002 -0.00005 0.00002 0.00002 D3 0.00002 0.00002 -0.00005 0.00002 0.00002 D4 0.00002 0.00002 -0.00005 0.00002 0.00002 A6 D1 D2 D3 D4 A6 0.28336 D1 -0.00005 0.00216 D2 -0.00005 -0.00014 0.00216 D3 -0.00005 -0.00014 -0.00014 0.00216 D4 -0.00005 -0.00014 -0.00014 -0.00014 0.00216 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00230 0.00230 0.05333 0.25000 Eigenvalues --- 0.25000 0.25000 0.35582 0.69035 0.69035 Eigenvalues --- 0.69035 0.69621 RFO step: Lambda=-1.31866479D-03 EMin= 8.48084964D-04 Quartic linear search produced a step of -0.49925. Iteration 1 RMS(Cart)= 0.05895591 RMS(Int)= 0.00082998 Iteration 2 RMS(Cart)= 0.00090313 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01767 -0.00573 -0.00846 -0.16963 -0.17810 2.83958 R2 2.39277 0.00851 0.00822 0.02036 0.02858 2.42135 R3 2.39277 0.00851 0.00822 0.02036 0.02858 2.42135 R4 2.39277 0.00851 0.00822 0.02036 0.02858 2.42135 R5 2.39277 0.00851 0.00822 0.02036 0.02858 2.42135 A1 2.03912 0.00099 0.00109 0.00944 0.01053 2.04965 A2 2.03912 0.00099 0.00109 0.00944 0.01053 2.04965 A3 2.20495 -0.00198 -0.00218 -0.01888 -0.02106 2.18389 A4 2.03912 0.00099 0.00109 0.00944 0.01053 2.04965 A5 2.03912 0.00099 0.00109 0.00944 0.01053 2.04965 A6 2.20495 -0.00198 -0.00218 -0.01888 -0.02106 2.18389 D1 -1.66215 0.00017 0.18675 -0.25924 -0.07250 -1.73465 D2 1.47944 0.00017 0.18675 -0.25924 -0.07250 1.40694 D3 1.47944 0.00017 0.18675 -0.25924 -0.07250 1.40694 D4 -1.66215 0.00017 0.18675 -0.25924 -0.07250 -1.73465 Item Value Threshold Converged? Maximum Force 0.008514 0.000450 NO RMS Force 0.004723 0.000300 NO Maximum Displacement 0.089049 0.001800 NO RMS Displacement 0.058976 0.001200 NO Predicted change in Energy=-1.109235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.063318 2 6 0 0.000000 0.000000 1.565957 3 8 0 0.905640 -0.687787 2.156339 4 8 0 -0.905640 0.687787 2.156339 5 8 0 0.530846 1.005702 -0.527064 6 8 0 -0.530846 -1.005702 -0.527064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502639 0.000000 3 O 2.382010 1.281322 0.000000 4 O 2.382010 1.281322 2.274409 0.000000 5 O 1.281322 2.382010 3.195157 3.060264 0.000000 6 O 1.281322 2.382010 3.060264 3.195157 2.274409 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.751320 2 6 0 -0.000000 -0.000000 -0.751320 3 8 0 -0.735622 -0.867234 -1.341702 4 8 0 0.735622 0.867234 -1.341702 5 8 0 -0.735622 0.867234 1.341702 6 8 0 0.735622 -0.867234 1.341702 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1079858 3.0939676 2.8578304 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.7405512411 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 4.80D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B2) (B1) (B3) (B2) (B3) (A) (A) (A) (B1) (B3) (B1) (B2) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.012552256 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0075 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 -0.000000000 -0.000000000 -0.035422198 2 6 0.000000000 0.000000000 0.035422198 3 8 -0.004377203 0.003995252 -0.003585297 4 8 0.004377203 -0.003995252 -0.003585297 5 8 -0.002282592 -0.005469160 0.003585297 6 8 0.002282592 0.005469160 0.003585297 ------------------------------------------------------------------- Cartesian Forces: Max 0.035422198 RMS 0.012250554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028251604 RMS 0.008128351 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.68D-03 DEPred=-1.11D-03 R=-1.52D+00 Trust test=-1.52D+00 RLast= 2.39D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20667 R2 0.01513 0.67809 R3 0.01513 -0.01226 0.67809 R4 0.01513 -0.01226 -0.01226 0.67809 R5 0.01513 -0.01226 -0.01226 -0.01226 0.67809 A1 0.00924 -0.00646 -0.00646 -0.00646 -0.00646 A2 0.00924 -0.00646 -0.00646 -0.00646 -0.00646 A3 -0.01847 0.01291 0.01291 0.01291 0.01291 A4 0.00924 -0.00646 -0.00646 -0.00646 -0.00646 A5 0.00924 -0.00646 -0.00646 -0.00646 -0.00646 A6 -0.01847 0.01291 0.01291 0.01291 0.01291 D1 0.00024 -0.00202 -0.00202 -0.00202 -0.00202 D2 0.00024 -0.00202 -0.00202 -0.00202 -0.00202 D3 0.00024 -0.00202 -0.00202 -0.00202 -0.00202 D4 0.00024 -0.00202 -0.00202 -0.00202 -0.00202 A1 A2 A3 A4 A5 A1 0.25807 A2 0.00807 0.25807 A3 -0.01614 -0.01614 0.28229 A4 0.00807 0.00807 -0.01614 0.25807 A5 0.00807 0.00807 -0.01614 0.00807 0.25807 A6 -0.01614 -0.01614 0.03229 -0.01614 -0.01614 D1 -0.00032 -0.00032 0.00064 -0.00032 -0.00032 D2 -0.00032 -0.00032 0.00064 -0.00032 -0.00032 D3 -0.00032 -0.00032 0.00064 -0.00032 -0.00032 D4 -0.00032 -0.00032 0.00064 -0.00032 -0.00032 A6 D1 D2 D3 D4 A6 0.28229 D1 0.00064 0.00202 D2 0.00064 -0.00028 0.00202 D3 0.00064 -0.00028 -0.00028 0.00202 D4 0.00064 -0.00028 -0.00028 -0.00028 0.00202 ITU= -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00230 0.00230 0.19623 0.25000 Eigenvalues --- 0.25000 0.25000 0.34925 0.64949 0.69035 Eigenvalues --- 0.69035 0.69035 RFO step: Lambda=-2.08404798D-04 EMin= 1.06357133D-03 Quartic linear search produced a step of -0.69867. Iteration 1 RMS(Cart)= 0.04418880 RMS(Int)= 0.00031235 Iteration 2 RMS(Cart)= 0.00033656 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.78D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83958 0.02825 0.12443 0.01439 0.13882 2.97840 R2 2.42135 -0.00689 -0.01997 0.00496 -0.01501 2.40633 R3 2.42135 -0.00689 -0.01997 0.00496 -0.01501 2.40633 R4 2.42135 -0.00689 -0.01997 0.00496 -0.01501 2.40633 R5 2.42135 -0.00689 -0.01997 0.00496 -0.01501 2.40633 A1 2.04965 -0.00037 -0.00736 0.00150 -0.00586 2.04379 A2 2.04965 -0.00037 -0.00736 0.00150 -0.00586 2.04379 A3 2.18389 0.00075 0.01471 -0.00299 0.01172 2.19561 A4 2.04965 -0.00037 -0.00736 0.00150 -0.00586 2.04379 A5 2.04965 -0.00037 -0.00736 0.00150 -0.00586 2.04379 A6 2.18389 0.00075 0.01471 -0.00299 0.01172 2.19561 D1 -1.73465 0.00057 0.05065 -0.09605 -0.04540 -1.78005 D2 1.40694 0.00057 0.05065 -0.09605 -0.04540 1.36155 D3 1.40694 0.00057 0.05065 -0.09605 -0.04540 1.36155 D4 -1.73465 0.00057 0.05065 -0.09605 -0.04540 -1.78005 Item Value Threshold Converged? Maximum Force 0.028252 0.000450 NO RMS Force 0.008128 0.000300 NO Maximum Displacement 0.069412 0.001800 NO RMS Displacement 0.044193 0.001200 NO Predicted change in Energy=-4.937557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.026586 2 6 0 0.000000 0.000000 1.602688 3 8 0 0.886955 -0.705903 2.182776 4 8 0 -0.886955 0.705903 2.182776 5 8 0 0.506262 1.014242 -0.553502 6 8 0 -0.506262 -1.014242 -0.553502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576102 0.000000 3 O 2.436010 1.273377 0.000000 4 O 2.436010 1.273377 2.267146 0.000000 5 O 1.273377 2.436010 3.254388 3.085992 0.000000 6 O 1.273377 2.436010 3.085992 3.254388 2.267146 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.788051 2 6 0 -0.000000 0.000000 -0.788051 3 8 0 -0.713464 -0.880884 -1.368139 4 8 0 0.713464 0.880884 -1.368139 5 8 0 -0.713464 0.880884 1.368139 6 8 0 0.713464 -0.880884 1.368139 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1471862 3.0220658 2.7420440 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.2238707124 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 4.89D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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 (B2) (B3) (A) (B1) (B3) (A) (B2) (B1) (B1) (B2) (B3) (A) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B1) (A) Virtual (B2) (B3) (A) (B1) (B3) (A) (B2) (B1) (B1) (B2) (B3) (A) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B1) (A) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.014459787 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0076 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 0.000000000 0.000000000 0.000234267 2 6 -0.000000000 -0.000000000 -0.000234267 3 8 0.000013503 0.000554280 -0.000137556 4 8 -0.000013503 -0.000554280 -0.000137556 5 8 0.000246127 -0.000496821 0.000137556 6 8 -0.000246127 0.000496821 0.000137556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554280 RMS 0.000280385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509379 RMS 0.000334984 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 DE= -2.25D-04 DEPred=-4.94D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 2.41D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19311 R2 0.03003 0.68783 R3 0.03003 -0.00252 0.68783 R4 0.03003 -0.00252 -0.00252 0.68783 R5 0.03003 -0.00252 -0.00252 -0.00252 0.68783 A1 0.01133 -0.00658 -0.00658 -0.00658 -0.00658 A2 0.01133 -0.00658 -0.00658 -0.00658 -0.00658 A3 -0.02267 0.01317 0.01317 0.01317 0.01317 A4 0.01133 -0.00658 -0.00658 -0.00658 -0.00658 A5 0.01133 -0.00658 -0.00658 -0.00658 -0.00658 A6 -0.02267 0.01317 0.01317 0.01317 0.01317 D1 -0.00021 -0.00253 -0.00253 -0.00253 -0.00253 D2 -0.00021 -0.00253 -0.00253 -0.00253 -0.00253 D3 -0.00021 -0.00253 -0.00253 -0.00253 -0.00253 D4 -0.00021 -0.00253 -0.00253 -0.00253 -0.00253 A1 A2 A3 A4 A5 A1 0.25788 A2 0.00788 0.25788 A3 -0.01577 -0.01577 0.28153 A4 0.00788 0.00788 -0.01577 0.25788 A5 0.00788 0.00788 -0.01577 0.00788 0.25788 A6 -0.01577 -0.01577 0.03153 -0.01577 -0.01577 D1 -0.00034 -0.00034 0.00067 -0.00034 -0.00034 D2 -0.00034 -0.00034 0.00067 -0.00034 -0.00034 D3 -0.00034 -0.00034 0.00067 -0.00034 -0.00034 D4 -0.00034 -0.00034 0.00067 -0.00034 -0.00034 A6 D1 D2 D3 D4 A6 0.28153 D1 0.00067 0.00205 D2 0.00067 -0.00025 0.00205 D3 0.00067 -0.00025 -0.00025 0.00205 D4 0.00067 -0.00025 -0.00025 -0.00025 0.00205 ITU= 0 -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00230 0.00230 0.17401 0.25000 Eigenvalues --- 0.25000 0.25000 0.35166 0.69035 0.69035 Eigenvalues --- 0.69035 0.69248 RFO step: Lambda=-5.00831863D-04 EMin= 1.10689648D-03 Quartic linear search produced a step of -0.24441. Iteration 1 RMS(Cart)= 0.11063913 RMS(Int)= 0.04888804 Iteration 2 RMS(Cart)= 0.05254218 RMS(Int)= 0.00118393 Iteration 3 RMS(Cart)= 0.00124681 RMS(Int)= 0.00000039 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.15D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97840 -0.00051 0.00960 -0.01476 -0.00517 2.97323 R2 2.40633 -0.00036 -0.00332 0.00758 0.00426 2.41059 R3 2.40633 -0.00036 -0.00332 0.00758 0.00426 2.41059 R4 2.40633 -0.00036 -0.00332 0.00758 0.00426 2.41059 R5 2.40633 -0.00036 -0.00332 0.00758 0.00426 2.41059 A1 2.04379 0.00002 -0.00114 0.00284 0.00170 2.04549 A2 2.04379 0.00002 -0.00114 0.00284 0.00170 2.04549 A3 2.19561 -0.00005 0.00228 -0.00569 -0.00341 2.19220 A4 2.04379 0.00002 -0.00114 0.00284 0.00170 2.04549 A5 2.04379 0.00002 -0.00114 0.00284 0.00170 2.04549 A6 2.19561 -0.00005 0.00228 -0.00569 -0.00341 2.19220 D1 -1.78005 0.00047 0.02881 0.26447 0.29329 -1.48676 D2 1.36155 0.00047 0.02881 0.26447 0.29329 1.65483 D3 1.36155 0.00047 0.02881 0.26447 0.29329 1.65483 D4 -1.78005 0.00047 0.02881 0.26447 0.29329 -1.48676 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.270887 0.001800 NO RMS Displacement 0.162158 0.001200 NO Predicted change in Energy=-3.610643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.027953 2 6 0 0.000000 0.000000 1.601321 3 8 0 0.981459 -0.569235 2.184370 4 8 0 -0.981459 0.569235 2.184370 5 8 0 0.649609 0.930213 -0.555095 6 8 0 -0.649609 -0.930214 -0.555095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573368 0.000000 3 O 2.436683 1.275631 0.000000 4 O 2.436683 1.275631 2.269175 0.000000 5 O 1.275631 2.436683 3.140564 3.208638 0.000000 6 O 1.275631 2.436683 3.208638 3.140564 2.269175 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.786684 2 6 0 0.000000 -0.000000 -0.786684 3 8 0 -0.767865 0.835268 -1.369733 4 8 0 0.767865 -0.835268 -1.369733 5 8 0 0.767865 0.835268 1.369733 6 8 0 -0.767865 -0.835268 1.369733 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1361949 2.9278155 2.8150696 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9810209097 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 5.03D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.000000 0.000000 0.707107 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B2) (B3) (B1) (A) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) Virtual (B2) (B3) (B1) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (A) (A) (B2) (B1) (B1) (B3) (B2) (A) (B3) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (A) (B2) (A) (B3) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.014597951 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0076 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 -0.000000000 -0.000000000 -0.003085802 2 6 0.000000000 0.000000000 0.003085802 3 8 -0.002217956 0.001075009 -0.001935797 4 8 0.002217956 -0.001075009 -0.001935797 5 8 -0.001557218 -0.001910509 0.001935797 6 8 0.001557218 0.001910509 0.001935797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085802 RMS 0.001800208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003070972 RMS 0.001658679 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -1.38D-04 DEPred=-3.61D-04 R= 3.83D-01 Trust test= 3.83D-01 RLast= 5.87D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20385 R2 0.04090 0.70687 R3 0.04090 0.01651 0.70687 R4 0.04090 0.01651 0.01651 0.70687 R5 0.04090 0.01651 0.01651 0.01651 0.70687 A1 0.00777 -0.00138 -0.00138 -0.00138 -0.00138 A2 0.00777 -0.00138 -0.00138 -0.00138 -0.00138 A3 -0.01554 0.00276 0.00276 0.00276 0.00276 A4 0.00777 -0.00138 -0.00138 -0.00138 -0.00138 A5 0.00777 -0.00138 -0.00138 -0.00138 -0.00138 A6 -0.01554 0.00276 0.00276 0.00276 0.00276 D1 0.00040 -0.00023 -0.00023 -0.00023 -0.00023 D2 0.00040 -0.00023 -0.00023 -0.00023 -0.00023 D3 0.00040 -0.00023 -0.00023 -0.00023 -0.00023 D4 0.00040 -0.00023 -0.00023 -0.00023 -0.00023 A1 A2 A3 A4 A5 A1 0.25788 A2 0.00788 0.25788 A3 -0.01575 -0.01575 0.28151 A4 0.00788 0.00788 -0.01575 0.25788 A5 0.00788 0.00788 -0.01575 0.00788 0.25788 A6 -0.01575 -0.01575 0.03151 -0.01575 -0.01575 D1 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 D2 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 D3 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 D4 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 A6 D1 D2 D3 D4 A6 0.28151 D1 0.00003 0.00230 D2 0.00003 0.00000 0.00230 D3 0.00003 0.00000 0.00000 0.00230 D4 0.00003 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.18701 0.25000 Eigenvalues --- 0.25000 0.25000 0.34943 0.69035 0.69035 Eigenvalues --- 0.69035 0.76833 RFO step: Lambda=-3.03786751D-05 EMin= 2.29894355D-03 Quartic linear search produced a step of -0.33325. Iteration 1 RMS(Cart)= 0.04673370 RMS(Int)= 0.00093545 Iteration 2 RMS(Cart)= 0.00098663 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.34D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97323 -0.00079 0.00172 -0.00082 0.00091 2.97414 R2 2.41059 -0.00307 -0.00142 -0.00283 -0.00424 2.40635 R3 2.41059 -0.00307 -0.00142 -0.00283 -0.00424 2.40635 R4 2.41059 -0.00307 -0.00142 -0.00283 -0.00424 2.40635 R5 2.41059 -0.00307 -0.00142 -0.00283 -0.00424 2.40635 A1 2.04549 -0.00048 -0.00057 -0.00093 -0.00150 2.04399 A2 2.04549 -0.00048 -0.00057 -0.00093 -0.00150 2.04399 A3 2.19220 0.00096 0.00114 0.00186 0.00300 2.19520 A4 2.04549 -0.00048 -0.00057 -0.00093 -0.00150 2.04399 A5 2.04549 -0.00048 -0.00057 -0.00093 -0.00150 2.04399 A6 2.19220 0.00096 0.00114 0.00186 0.00300 2.19520 D1 -1.48676 -0.00020 -0.09774 0.01345 -0.08429 -1.57105 D2 1.65483 -0.00020 -0.09774 0.01345 -0.08429 1.57055 D3 1.65483 -0.00020 -0.09774 0.01345 -0.08429 1.57055 D4 -1.48676 -0.00020 -0.09774 0.01345 -0.08429 -1.57105 Item Value Threshold Converged? Maximum Force 0.003071 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.076295 0.001800 NO RMS Displacement 0.046711 0.001200 NO Predicted change in Energy=-6.415797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.027714 2 6 0 0.000000 0.000000 1.601561 3 8 0 0.955655 -0.609474 2.181884 4 8 0 -0.955655 0.609474 2.181884 5 8 0 0.609236 0.955806 -0.552610 6 8 0 -0.609236 -0.955806 -0.552610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573847 0.000000 3 O 2.434170 1.273385 0.000000 4 O 2.434170 1.273385 2.266922 0.000000 5 O 1.273385 2.434170 3.169789 3.169588 0.000000 6 O 1.273385 2.434170 3.169588 3.169789 2.266922 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.786924 2 6 0 -0.000000 -0.000000 -0.786924 3 8 0 -0.801378 -0.801578 -1.367247 4 8 0 0.801378 0.801578 -1.367247 5 8 0 -0.801378 0.801578 1.367247 6 8 0 0.801378 -0.801578 1.367247 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1483992 2.8788085 2.8784732 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.2517675281 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 5.04D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.707107 0.000000 -0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B2) (B3) (B1) (A) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) Virtual (B2) (B3) (B1) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) (B1) (B3) (B2) (B3) (B2) (A) (A) (A) (B1) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.014662026 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0075 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 0.000000000 0.000000000 0.000230360 2 6 -0.000000000 -0.000000000 -0.000230360 3 8 -0.000049117 0.000031961 -0.000110044 4 8 0.000049117 -0.000031961 -0.000110044 5 8 -0.000031044 -0.000049701 0.000110044 6 8 0.000031044 0.000049701 0.000110044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230360 RMS 0.000096697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450448 RMS 0.000137590 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= -6.41D-05 DEPred=-6.42D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 6.0000D-01 5.0661D-01 Trust test= 9.99D-01 RLast= 1.69D-01 DXMaxT set to 5.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19638 R2 0.02527 0.70367 R3 0.02527 0.01332 0.70367 R4 0.02527 0.01332 0.01332 0.70367 R5 0.02527 0.01332 0.01332 0.01332 0.70367 A1 0.00938 -0.00435 -0.00435 -0.00435 -0.00435 A2 0.00938 -0.00435 -0.00435 -0.00435 -0.00435 A3 -0.01876 0.00870 0.00870 0.00870 0.00870 A4 0.00938 -0.00435 -0.00435 -0.00435 -0.00435 A5 0.00938 -0.00435 -0.00435 -0.00435 -0.00435 A6 -0.01876 0.00870 0.00870 0.00870 0.00870 D1 -0.00025 -0.00026 -0.00026 -0.00026 -0.00026 D2 -0.00025 -0.00026 -0.00026 -0.00026 -0.00026 D3 -0.00025 -0.00026 -0.00026 -0.00026 -0.00026 D4 -0.00025 -0.00026 -0.00026 -0.00026 -0.00026 A1 A2 A3 A4 A5 A1 0.25748 A2 0.00748 0.25748 A3 -0.01495 -0.01495 0.27991 A4 0.00748 0.00748 -0.01495 0.25748 A5 0.00748 0.00748 -0.01495 0.00748 0.25748 A6 -0.01495 -0.01495 0.02991 -0.01495 -0.01495 D1 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 D2 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 D3 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 D4 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 A6 D1 D2 D3 D4 A6 0.27991 D1 0.00002 0.00232 D2 0.00002 0.00002 0.00232 D3 0.00002 0.00002 0.00002 0.00232 D4 0.00002 0.00002 0.00002 0.00002 0.00232 ITU= 1 0 0 -1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00238 0.18379 0.25000 Eigenvalues --- 0.25000 0.25000 0.34590 0.69035 0.69035 Eigenvalues --- 0.69035 0.75004 RFO step: Lambda=-1.05528701D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01753. Iteration 1 RMS(Cart)= 0.00081271 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.90D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97414 -0.00045 0.00002 -0.00221 -0.00219 2.97195 R2 2.40635 -0.00010 -0.00007 0.00000 -0.00007 2.40628 R3 2.40635 -0.00010 -0.00007 0.00000 -0.00007 2.40628 R4 2.40635 -0.00010 -0.00007 0.00000 -0.00007 2.40628 R5 2.40635 -0.00010 -0.00007 0.00000 -0.00007 2.40628 A1 2.04399 -0.00006 -0.00003 -0.00009 -0.00011 2.04388 A2 2.04399 -0.00006 -0.00003 -0.00009 -0.00011 2.04388 A3 2.19520 0.00011 0.00005 0.00017 0.00022 2.19542 A4 2.04399 -0.00006 -0.00003 -0.00009 -0.00011 2.04388 A5 2.04399 -0.00006 -0.00003 -0.00009 -0.00011 2.04388 A6 2.19520 0.00011 0.00005 0.00017 0.00022 2.19542 D1 -1.57105 0.00000 -0.00148 0.00144 -0.00004 -1.57108 D2 1.57055 0.00000 -0.00148 0.00144 -0.00004 1.57051 D3 1.57055 0.00000 -0.00148 0.00144 -0.00004 1.57051 D4 -1.57105 0.00000 -0.00148 0.00144 -0.00004 -1.57108 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-5.466882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.028294 2 6 0 0.000000 0.000000 1.600980 3 8 0 0.955669 -0.609509 2.181161 4 8 0 -0.955669 0.609509 2.181161 5 8 0 0.609234 0.955844 -0.551886 6 8 0 -0.609234 -0.955844 -0.551886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572686 0.000000 3 O 2.433031 1.273347 0.000000 4 O 2.433031 1.273347 2.266985 0.000000 5 O 1.273347 2.433031 3.168579 3.168346 0.000000 6 O 1.273347 2.433031 3.168346 3.168579 2.266985 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.786343 2 6 0 -0.000000 0.000000 -0.786343 3 8 0 -0.801385 -0.801615 -1.366523 4 8 0 0.801385 0.801615 -1.366523 5 8 0 -0.801385 0.801615 1.366523 6 8 0 0.801385 -0.801615 1.366523 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1480610 2.8812347 2.8808463 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.2983201590 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 5.04D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) (B2) (B3) (A) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. 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) = -377.014662608 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0075 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 0.000000000 0.000000000 0.000031530 2 6 -0.000000000 -0.000000000 -0.000031530 3 8 0.000001974 -0.000000516 0.000000133 4 8 -0.000001974 0.000000516 0.000000133 5 8 0.000001572 0.000001301 -0.000000133 6 8 -0.000001572 -0.000001301 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031530 RMS 0.000010554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031264 RMS 0.000008151 Search for a local minimum. Step number 11 out of a maximum of 25 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 5 7 6 8 9 10 11 DE= -5.82D-07 DEPred=-5.47D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.23D-03 DXMaxT set to 5.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18242 R2 0.02582 0.70528 R3 0.02582 0.01493 0.70528 R4 0.02582 0.01493 0.01493 0.70528 R5 0.02582 0.01493 0.01493 0.01493 0.70528 A1 0.00876 -0.00427 -0.00427 -0.00427 -0.00427 A2 0.00876 -0.00427 -0.00427 -0.00427 -0.00427 A3 -0.01753 0.00853 0.00853 0.00853 0.00853 A4 0.00876 -0.00427 -0.00427 -0.00427 -0.00427 A5 0.00876 -0.00427 -0.00427 -0.00427 -0.00427 A6 -0.01753 0.00853 0.00853 0.00853 0.00853 D1 0.00000 -0.00019 -0.00019 -0.00019 -0.00019 D2 0.00000 -0.00019 -0.00019 -0.00019 -0.00019 D3 0.00000 -0.00019 -0.00019 -0.00019 -0.00019 D4 0.00000 -0.00019 -0.00019 -0.00019 -0.00019 A1 A2 A3 A4 A5 A1 0.25800 A2 0.00800 0.25800 A3 -0.01601 -0.01601 0.28201 A4 0.00800 0.00800 -0.01601 0.25800 A5 0.00800 0.00800 -0.01601 0.00800 0.25800 A6 -0.01601 -0.01601 0.03201 -0.01601 -0.01601 D1 0.00004 0.00004 -0.00007 0.00004 0.00004 D2 0.00004 0.00004 -0.00007 0.00004 0.00004 D3 0.00004 0.00004 -0.00007 0.00004 0.00004 D4 0.00004 0.00004 -0.00007 0.00004 0.00004 A6 D1 D2 D3 D4 A6 0.28201 D1 -0.00007 0.00232 D2 -0.00007 0.00002 0.00232 D3 -0.00007 0.00002 0.00002 0.00232 D4 -0.00007 0.00002 0.00002 0.00002 0.00232 ITU= 0 1 0 0 -1 -1 1 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.17152 0.25000 Eigenvalues --- 0.25000 0.25000 0.35054 0.69035 0.69035 Eigenvalues --- 0.69035 0.75647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-4.44274149D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06818 -0.06818 Iteration 1 RMS(Cart)= 0.00016628 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.78D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97195 -0.00003 -0.00015 -0.00003 -0.00018 2.97177 R2 2.40628 0.00000 -0.00000 0.00001 0.00001 2.40629 R3 2.40628 0.00000 -0.00000 0.00001 0.00001 2.40629 R4 2.40628 0.00000 -0.00000 0.00001 0.00001 2.40629 R5 2.40628 0.00000 -0.00000 0.00001 0.00001 2.40629 A1 2.04388 -0.00000 -0.00001 0.00001 0.00000 2.04388 A2 2.04388 -0.00000 -0.00001 0.00001 0.00000 2.04388 A3 2.19542 0.00000 0.00002 -0.00002 -0.00001 2.19542 A4 2.04388 -0.00000 -0.00001 0.00001 0.00000 2.04388 A5 2.04388 -0.00000 -0.00001 0.00001 0.00000 2.04388 A6 2.19542 0.00000 0.00002 -0.00002 -0.00001 2.19542 D1 -1.57108 0.00000 -0.00000 0.00029 0.00029 -1.57080 D2 1.57051 0.00000 -0.00000 0.00029 0.00029 1.57079 D3 1.57051 0.00000 -0.00000 0.00029 0.00029 1.57079 D4 -1.57108 0.00000 -0.00000 0.00029 0.00029 -1.57080 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.190860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5727 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2733 -DE/DX = 0.0 ! ! R3 R(1,6) 1.2733 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2733 -DE/DX = 0.0 ! ! R5 R(2,4) 1.2733 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.1057 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.1057 -DE/DX = 0.0 ! ! A3 A(5,1,6) 125.7886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1057 -DE/DX = 0.0 ! ! A5 A(1,2,4) 117.1057 -DE/DX = 0.0 ! ! A6 A(3,2,4) 125.7886 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -90.0165 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 89.9835 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 89.9835 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -90.0165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.028294 2 6 0 0.000000 0.000000 1.600980 3 8 0 0.955669 -0.609509 2.181161 4 8 0 -0.955669 0.609509 2.181161 5 8 0 0.609234 0.955844 -0.551886 6 8 0 -0.609234 -0.955844 -0.551886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572686 0.000000 3 O 2.433031 1.273347 0.000000 4 O 2.433031 1.273347 2.266985 0.000000 5 O 1.273347 2.433031 3.168579 3.168346 0.000000 6 O 1.273347 2.433031 3.168346 3.168579 2.266985 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.786343 2 6 0 -0.000000 0.000000 -0.786343 3 8 0 -0.801385 -0.801615 -1.366523 4 8 0 0.801385 0.801615 -1.366523 5 8 0 -0.801385 0.801615 1.366523 6 8 0 0.801385 -0.801615 1.366523 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1480610 2.8812347 2.8808463 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) (B2) (B3) (A) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.67689 -18.67689 -18.67689 -18.67689 -9.85697 Alpha occ. eigenvalues -- -9.85682 -0.61220 -0.58432 -0.51267 -0.51267 Alpha occ. eigenvalues -- -0.17612 -0.05131 -0.02059 -0.00202 -0.00202 Alpha occ. eigenvalues -- 0.03959 0.03960 0.11107 0.15539 0.16499 Alpha occ. eigenvalues -- 0.17767 0.17767 0.21188 Alpha virt. eigenvalues -- 0.47063 0.47066 0.64288 0.70503 0.78879 Alpha virt. eigenvalues -- 0.82255 0.82257 0.98025 0.99187 0.99189 Alpha virt. eigenvalues -- 1.02021 1.08391 1.08392 1.12314 1.22320 Alpha virt. eigenvalues -- 1.26159 1.26661 1.28509 1.28511 1.34050 Alpha virt. eigenvalues -- 1.39931 1.43339 1.43361 1.43361 1.52033 Alpha virt. eigenvalues -- 1.52036 1.55033 1.84569 1.86016 1.89765 Alpha virt. eigenvalues -- 1.90877 1.90884 1.91219 2.15093 2.16693 Alpha virt. eigenvalues -- 2.16707 2.23886 2.23888 2.25966 2.26140 Alpha virt. eigenvalues -- 2.32103 2.33503 2.33504 2.35078 2.38356 Alpha virt. eigenvalues -- 2.42220 2.42228 2.62115 2.73052 2.73053 Alpha virt. eigenvalues -- 2.75623 3.02655 3.16261 3.16339 3.19380 Alpha virt. eigenvalues -- 3.19381 3.31423 3.34250 3.34259 3.50197 Alpha virt. eigenvalues -- 3.56646 4.23537 4.35572 4.47707 4.47724 Alpha virt. eigenvalues -- 4.52509 4.96443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574028 0.279016 -0.082646 -0.082646 0.442199 0.442199 2 C 0.279016 4.574028 0.442199 0.442199 -0.082646 -0.082646 3 O -0.082646 0.442199 8.441464 -0.091263 0.002085 0.002086 4 O -0.082646 0.442199 -0.091263 8.441464 0.002086 0.002085 5 O 0.442199 -0.082646 0.002085 0.002086 8.441464 -0.091263 6 O 0.442199 -0.082646 0.002086 0.002085 -0.091263 8.441464 Mulliken charges: 1 1 C 0.427851 2 C 0.427851 3 O -0.713925 4 O -0.713925 5 O -0.713925 6 O -0.713925 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.427851 2 C 0.427851 3 O -0.713925 4 O -0.713925 5 O -0.713925 6 O -0.713925 Electronic spatial extent (au): = 493.8283 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= -43.1110 YY= -43.1167 ZZ= -57.8485 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9144 YY= 4.9087 ZZ= -9.8231 XY= -0.0000 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= 13.3582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.6435 YYYY= -126.7047 ZZZZ= -390.0148 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -46.4578 XXZZ= -92.9883 YYZZ= -93.0072 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.062983201590D+02 E-N=-1.322594145912D+03 KE= 3.741919850643D+02 Symmetry A KE= 1.122023575278D+02 Symmetry B1 KE= 1.090673101438D+02 Symmetry B2 KE= 7.646112255585D+01 Symmetry B3 KE= 7.646119483678D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 Variables: B1=1.57268623 B2=1.27334745 B3=1.27334745 B4=1.27334745 B5=1.27334745 A1=117.10572385 A2=117.10572385 A3=117.10572385 A4=117.10572385 D1=180. D2=-90.01648082 D3=89.98351918 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C2O4(2-)\CESCHWARZ\16-Jun-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2O4(-2)\\-2,1\C, -0.0000000006,0.0000000008,0.0282940964\C,0.0000000007,0.0000000058,1. 6009803246\O,0.9556691694,-0.6095089156,2.1811605117\O,-0.9556691672,0 .6095089309,2.1811605094\O,0.6092340039,0.9558444496,-0.5518860931\O,- 0.6092340061,-0.9558444518,-0.551886086\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-377.0146626\RMSD=6.553e-09\RMSF=1.055e-05\Dipole=0.,0.,0.\Qu adrupole=3.6535412,3.6496917,-7.3032329,0.0008958,0.,0.\PG=D02 [C2(C1. C1),X(O4)]\\@ The archive entry for this job was punched. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:15:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.chk" -------- C2O4(-2) -------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000000006,0.0000000008,0.0282940964 C,0,0.0000000007,0.0000000058,1.6009803246 O,0,0.9556691694,-0.6095089156,2.1811605117 O,0,-0.9556691672,0.6095089309,2.1811605094 O,0,0.6092340039,0.9558444496,-0.5518860931 O,0,-0.6092340061,-0.9558444518,-0.551886086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5727 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2733 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.2733 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2733 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.2733 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 117.1057 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.1057 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 125.7886 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1057 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 117.1057 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 125.7886 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -90.0165 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 89.9835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 89.9835 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -90.0165 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 -0.000000 0.000000 0.028294 2 6 0 0.000000 0.000000 1.600980 3 8 0 0.955669 -0.609509 2.181161 4 8 0 -0.955669 0.609509 2.181161 5 8 0 0.609234 0.955844 -0.551886 6 8 0 -0.609234 -0.955844 -0.551886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572686 0.000000 3 O 2.433031 1.273347 0.000000 4 O 2.433031 1.273347 2.266985 0.000000 5 O 1.273347 2.433031 3.168579 3.168346 0.000000 6 O 1.273347 2.433031 3.168346 3.168579 2.266985 6 6 O 0.000000 Stoichiometry C2O4(2-) Framework group D2[C2(C.C),X(O4)] Deg. of freedom 4 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.786343 2 6 0 -0.000000 0.000000 -0.786343 3 8 0 -0.801385 -0.801615 -1.366523 4 8 0 0.801385 0.801615 -1.366523 5 8 0 -0.801385 0.801615 1.366523 6 8 0 0.801385 -0.801615 1.366523 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1480610 2.8812347 2.8808463 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 168 primitive gaussians, 90 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 206.2983201590 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 90 RedAO= T EigKep= 5.04D-03 NBF= 24 24 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/485848/Gau-16341.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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) (B2) (B3) (A) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=10496553. 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) = -377.014662608 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0075 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 90 NOA= 23 NOB= 23 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=10499310. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.71D-14 1.11D-08 XBig12= 2.82D+01 3.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.71D-14 1.11D-08 XBig12= 1.00D+01 7.17D-01. 9 vectors produced by pass 2 Test12= 1.71D-14 1.11D-08 XBig12= 8.17D-01 3.06D-01. 9 vectors produced by pass 3 Test12= 1.71D-14 1.11D-08 XBig12= 1.50D-02 3.00D-02. 9 vectors produced by pass 4 Test12= 1.71D-14 1.11D-08 XBig12= 2.75D-04 4.32D-03. 9 vectors produced by pass 5 Test12= 1.71D-14 1.11D-08 XBig12= 3.61D-06 5.93D-04. 9 vectors produced by pass 6 Test12= 1.71D-14 1.11D-08 XBig12= 1.88D-08 3.45D-05. 5 vectors produced by pass 7 Test12= 1.71D-14 1.11D-08 XBig12= 5.73D-11 1.70D-06. 3 vectors produced by pass 8 Test12= 1.71D-14 1.11D-08 XBig12= 1.32D-13 7.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 71 with 9 vectors. Isotropic polarizability for W= 0.000000 30.69 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 (B3) (B2) (B1) (A) (A) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B3) (B2) (B1) (A) (B1) (B2) (B3) (A) Virtual (B3) (B2) (B1) (A) (B1) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (A) (B1) (B1) (A) (B2) (B3) (A) (B1) (B1) (B2) (B3) (B2) (B3) (A) (A) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B2) (B3) (B1) (A) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (A) (B1) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.67689 -18.67689 -18.67689 -18.67689 -9.85697 Alpha occ. eigenvalues -- -9.85682 -0.61220 -0.58432 -0.51267 -0.51267 Alpha occ. eigenvalues -- -0.17612 -0.05131 -0.02059 -0.00202 -0.00202 Alpha occ. eigenvalues -- 0.03959 0.03960 0.11107 0.15539 0.16499 Alpha occ. eigenvalues -- 0.17767 0.17767 0.21188 Alpha virt. eigenvalues -- 0.47063 0.47066 0.64288 0.70503 0.78879 Alpha virt. eigenvalues -- 0.82255 0.82257 0.98025 0.99187 0.99189 Alpha virt. eigenvalues -- 1.02021 1.08391 1.08392 1.12314 1.22320 Alpha virt. eigenvalues -- 1.26159 1.26661 1.28509 1.28511 1.34050 Alpha virt. eigenvalues -- 1.39931 1.43339 1.43361 1.43361 1.52033 Alpha virt. eigenvalues -- 1.52036 1.55033 1.84569 1.86016 1.89765 Alpha virt. eigenvalues -- 1.90877 1.90884 1.91219 2.15093 2.16693 Alpha virt. eigenvalues -- 2.16707 2.23886 2.23888 2.25966 2.26140 Alpha virt. eigenvalues -- 2.32103 2.33503 2.33504 2.35078 2.38356 Alpha virt. eigenvalues -- 2.42220 2.42228 2.62115 2.73052 2.73053 Alpha virt. eigenvalues -- 2.75623 3.02655 3.16261 3.16339 3.19380 Alpha virt. eigenvalues -- 3.19381 3.31423 3.34250 3.34259 3.50197 Alpha virt. eigenvalues -- 3.56646 4.23537 4.35572 4.47707 4.47724 Alpha virt. eigenvalues -- 4.52509 4.96443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574028 0.279016 -0.082646 -0.082646 0.442199 0.442199 2 C 0.279016 4.574028 0.442199 0.442199 -0.082646 -0.082646 3 O -0.082646 0.442199 8.441464 -0.091263 0.002085 0.002086 4 O -0.082646 0.442199 -0.091263 8.441464 0.002086 0.002085 5 O 0.442199 -0.082646 0.002085 0.002086 8.441464 -0.091263 6 O 0.442199 -0.082646 0.002086 0.002085 -0.091263 8.441464 Mulliken charges: 1 1 C 0.427851 2 C 0.427851 3 O -0.713925 4 O -0.713925 5 O -0.713925 6 O -0.713925 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.427851 2 C 0.427851 3 O -0.713925 4 O -0.713925 5 O -0.713925 6 O -0.713925 APT charges: 1 1 C 1.002074 2 C 1.002074 3 O -1.001037 4 O -1.001037 5 O -1.001037 6 O -1.001037 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.002074 2 C 1.002074 3 O -1.001037 4 O -1.001037 5 O -1.001037 6 O -1.001037 Electronic spatial extent (au): = 493.8283 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= -43.1110 YY= -43.1167 ZZ= -57.8485 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9144 YY= 4.9087 ZZ= -9.8231 XY= -0.0000 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= 13.3582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.6435 YYYY= -126.7047 ZZZZ= -390.0148 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -46.4578 XXZZ= -92.9883 YYZZ= -93.0072 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.062983201590D+02 E-N=-1.322594144820D+03 KE= 3.741919844736D+02 Symmetry A KE= 1.122023573786D+02 Symmetry B1 KE= 1.090673100144D+02 Symmetry B2 KE= 7.646112240463D+01 Symmetry B3 KE= 7.646119467595D+01 Exact polarizability: 29.237 0.000 29.243 -0.000 -0.000 33.601 Approx polarizability: 52.250 0.000 52.265 0.000 0.000 45.174 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 --- -3.7345 -1.4484 -1.3667 -0.0004 0.0005 0.0012 Low frequencies --- 57.8797 267.9235 267.9396 Diagonal vibrational polarizability: 7.1889090 7.1897399 9.3297363 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B2 B3 Frequencies -- 57.8797 267.9235 267.9396 Red. masses -- 15.9949 15.3311 15.3307 Frc consts -- 0.0316 0.6484 0.6485 IR Inten -- 0.0000 3.7161 3.7197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.12 0.26 -0.00 0.26 -0.12 -0.00 2 6 -0.00 -0.00 -0.00 0.12 0.26 0.00 0.26 0.12 -0.00 3 8 0.35 -0.35 -0.00 0.21 -0.10 0.40 -0.10 0.21 0.40 4 8 -0.35 0.35 -0.00 0.21 -0.10 -0.40 -0.10 0.21 -0.40 5 8 0.35 0.35 0.00 -0.21 -0.10 0.40 -0.10 -0.21 -0.40 6 8 -0.35 -0.35 0.00 -0.21 -0.10 -0.40 -0.10 -0.21 0.40 4 5 6 A B1 B3 Frequencies -- 397.9633 755.3294 827.4529 Red. masses -- 15.4472 14.7749 12.5861 Frc consts -- 1.4414 4.9665 5.0772 IR Inten -- 0.0000 72.2557 20.4626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.26 0.00 0.00 0.39 0.40 0.51 -0.00 2 6 -0.00 -0.00 0.26 0.00 -0.00 0.39 0.40 -0.51 -0.00 3 8 -0.07 -0.07 0.45 0.28 0.28 -0.15 -0.15 0.05 -0.11 4 8 0.07 0.07 0.45 -0.28 -0.28 -0.15 -0.15 0.05 0.11 5 8 -0.07 0.07 -0.45 -0.28 0.28 -0.15 -0.15 -0.05 0.11 6 8 0.07 -0.07 -0.45 0.28 -0.28 -0.15 -0.15 -0.05 -0.11 7 8 9 B2 A B1 Frequencies -- 827.5154 868.0021 1323.2246 Red. masses -- 12.5858 14.7975 13.7944 Frc consts -- 5.0779 6.5687 14.2305 IR Inten -- 20.4484 0.0000 385.2693 Atom AN X Y Z X Y Z X Y Z 1 6 0.51 0.40 -0.00 -0.00 -0.00 0.39 -0.00 0.00 0.52 2 6 -0.51 0.40 0.00 0.00 -0.00 -0.39 -0.00 -0.00 0.52 3 8 0.05 -0.15 -0.11 -0.30 -0.30 -0.01 -0.19 -0.19 -0.20 4 8 0.05 -0.15 0.11 0.30 0.30 -0.01 0.19 0.19 -0.20 5 8 -0.05 -0.15 -0.11 -0.30 0.30 0.01 0.19 -0.19 -0.20 6 8 -0.05 -0.15 0.11 0.30 -0.30 0.01 -0.19 0.19 -0.20 10 11 12 A B3 B2 Frequencies -- 1471.8644 1628.6503 1628.6631 Red. masses -- 13.1479 12.9758 12.9758 Frc consts -- 16.7820 20.2787 20.2791 IR Inten -- 0.0000 491.8683 492.1429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.60 -0.41 0.46 -0.00 0.46 -0.41 -0.00 2 6 -0.00 -0.00 -0.60 -0.41 -0.46 -0.00 -0.46 -0.41 0.00 3 8 0.14 0.14 0.17 0.15 0.16 0.11 0.16 0.15 0.11 4 8 -0.14 -0.14 0.17 0.15 0.16 -0.11 0.16 0.15 -0.11 5 8 0.14 -0.14 -0.17 0.15 -0.16 -0.11 -0.16 0.15 0.11 6 8 -0.14 0.14 -0.17 0.15 -0.16 0.11 -0.16 0.15 -0.11 ------------------- - 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 87.97966 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 293.546404 626.377720 626.462157 X -0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 0.29506 0.13828 0.13826 Rotational constants (GHZ): 6.14806 2.88123 2.88085 Zero-point vibrational energy 61741.7 (Joules/Mol) 14.75662 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.28 385.48 385.51 572.58 1086.75 (Kelvin) 1190.52 1190.61 1248.86 1903.83 2117.68 2343.26 2343.28 Zero-point correction= 0.023516 (Hartree/Particle) Thermal correction to Energy= 0.028718 Thermal correction to Enthalpy= 0.029663 Thermal correction to Gibbs Free Energy= -0.004725 Sum of electronic and zero-point Energies= -376.991146 Sum of electronic and thermal Energies= -376.985944 Sum of electronic and thermal Enthalpies= -376.985000 Sum of electronic and thermal Free Energies= -377.019387 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.021 15.674 72.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.336 Rotational 0.889 2.981 23.491 Vibrational 16.244 9.713 9.547 Vibration 1 0.596 1.974 4.528 Vibration 2 0.673 1.732 1.610 Vibration 3 0.673 1.732 1.609 Vibration 4 0.764 1.474 0.970 Q Log10(Q) Ln(Q) Total Bot 0.149008D+03 2.173211 5.004003 Total V=0 0.976993D+13 12.989892 29.910331 Vib (Bot) 0.151249D-09 -9.820306 -22.612091 Vib (Bot) 1 0.356865D+01 0.552504 1.272187 Vib (Bot) 2 0.722091D+00 -0.141408 -0.325604 Vib (Bot) 3 0.722042D+00 -0.141438 -0.325672 Vib (Bot) 4 0.448537D+00 -0.348201 -0.801763 Vib (V=0) 0.991687D+01 0.996375 2.294238 Vib (V=0) 1 0.410351D+01 0.613155 1.411842 Vib (V=0) 2 0.137830D+01 0.139345 0.320853 Vib (V=0) 3 0.137826D+01 0.139332 0.320823 Vib (V=0) 4 0.117170D+01 0.068818 0.158459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324360D+08 7.511027 17.294779 Rotational 0.303731D+05 4.482490 10.321314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000031505 2 6 -0.000000000 -0.000000000 -0.000031505 3 8 0.000001972 -0.000000516 0.000000125 4 8 -0.000001972 0.000000516 0.000000125 5 8 0.000001570 0.000001300 -0.000000125 6 8 -0.000001570 -0.000001300 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031505 RMS 0.000010546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031256 RMS 0.000008149 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18265 R2 0.02616 0.60422 R3 0.02616 0.08306 0.60422 R4 0.02616 0.01539 0.01540 0.60422 R5 0.02616 0.01540 0.01539 0.08306 0.60422 A1 0.00942 0.00787 -0.03217 0.00596 0.00595 A2 0.00942 -0.03217 0.00787 0.00595 0.00596 A3 -0.01883 0.02430 0.02430 -0.01192 -0.01192 A4 0.00942 0.00596 0.00595 0.00787 -0.03217 A5 0.00942 0.00595 0.00596 -0.03217 0.00787 A6 -0.01883 -0.01192 -0.01192 0.02430 0.02430 D1 0.00000 0.00635 -0.00635 0.00635 -0.00635 D2 0.00000 -0.00635 0.00635 0.00635 -0.00635 D3 0.00000 0.00635 -0.00635 -0.00635 0.00635 D4 0.00000 -0.00635 0.00635 -0.00635 0.00635 A1 A2 A3 A4 A5 A1 0.12954 A2 -0.02455 0.12954 A3 -0.10499 -0.10499 0.20998 A4 0.00257 0.00257 -0.00514 0.12954 A5 0.00257 0.00257 -0.00514 -0.02455 0.12954 A6 -0.00514 -0.00514 0.01029 -0.10499 -0.10499 D1 0.00813 -0.00813 -0.00000 0.00813 -0.00813 D2 -0.00812 0.00812 -0.00000 0.00812 -0.00812 D3 0.00812 -0.00812 -0.00000 -0.00812 0.00812 D4 -0.00813 0.00813 -0.00000 -0.00813 0.00813 A6 D1 D2 D3 D4 A6 0.20998 D1 -0.00000 0.05875 D2 -0.00000 0.00058 0.05875 D3 -0.00000 0.00058 -0.05759 0.05875 D4 -0.00000 -0.05758 0.00058 0.00058 0.05875 ITU= 0 Eigenvalues --- 0.00233 0.10545 0.10548 0.15963 0.15964 Eigenvalues --- 0.17011 0.28883 0.33702 0.52649 0.52649 Eigenvalues --- 0.66719 0.72398 Angle between quadratic step and forces= 70.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97195 -0.00003 0.00000 -0.00018 -0.00018 2.97177 R2 2.40628 0.00000 0.00000 0.00001 0.00001 2.40629 R3 2.40628 0.00000 0.00000 0.00001 0.00001 2.40629 R4 2.40628 0.00000 0.00000 0.00001 0.00001 2.40629 R5 2.40628 0.00000 0.00000 0.00001 0.00001 2.40629 A1 2.04388 -0.00000 0.00000 0.00000 0.00000 2.04388 A2 2.04388 -0.00000 0.00000 0.00000 0.00000 2.04388 A3 2.19542 0.00000 0.00000 -0.00001 -0.00001 2.19542 A4 2.04388 -0.00000 0.00000 0.00000 0.00000 2.04388 A5 2.04388 -0.00000 0.00000 0.00000 0.00000 2.04388 A6 2.19542 0.00000 0.00000 -0.00001 -0.00001 2.19542 D1 -1.57108 0.00000 0.00000 0.00029 0.00029 -1.57080 D2 1.57051 0.00000 0.00000 0.00029 0.00029 1.57080 D3 1.57051 0.00000 0.00000 0.00029 0.00029 1.57080 D4 -1.57108 0.00000 0.00000 0.00029 0.00029 -1.57080 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.196243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5727 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2733 -DE/DX = 0.0 ! ! R3 R(1,6) 1.2733 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2733 -DE/DX = 0.0 ! ! R5 R(2,4) 1.2733 -DE/DX = 0.0 ! ! A1 A(2,1,5) 117.1057 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.1057 -DE/DX = 0.0 ! ! A3 A(5,1,6) 125.7886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1057 -DE/DX = 0.0 ! ! A5 A(1,2,4) 117.1057 -DE/DX = 0.0 ! ! A6 A(3,2,4) 125.7886 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -90.0165 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 89.9835 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 89.9835 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -90.0165 -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 0.306935D+02 0.454831D+01 0.506068D+01 aniso 0.436066D+01 0.646184D+00 0.718976D+00 xx 0.292369D+02 0.433246D+01 0.482051D+01 yx -0.143117D-02 -0.212078D-03 -0.235968D-03 yy 0.292430D+02 0.433337D+01 0.482152D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.336006D+02 0.497910D+01 0.553999D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C2O4(2-)\CESCHWARZ\16-Jun-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C2O4(-2)\\-2,1\C,-0.0000000006,0.0000000008,0.0282940964\C,0.00 00000007,0.0000000058,1.6009803246\O,0.9556691694,-0.6095089156,2.1811 605117\O,-0.9556691672,0.6095089309,2.1811605094\O,0.6092340039,0.9558 444496,-0.5518860931\O,-0.6092340061,-0.9558444518,-0.551886086\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-377.0146626\RMSD=1.494e-09\RMSF=1.05 5e-05\ZeroPoint=0.0235162\Thermal=0.0287185\ETot=-376.9859442\HTot=-37 6.985\GTot=-377.0193873\Dipole=0.,0.,0.\DipoleDeriv=0.5779963,0.778300 6,0.,0.7782987,1.3029703,0.,0.,0.,1.1252546,1.3025647,-0.7784893,0.,-0 .7784874,0.5784018,0.,0.,0.,1.1252546,-1.1504118,0.3873744,-0.2464176, 0.3873729,-0.7900715,0.1571608,-0.3663403,0.2336467,-1.0626273,-1.1504 118,0.3873744,0.2464176,0.3873729,-0.7900715,-0.1571608,0.3663403,-0.2 336467,-1.0626273,-0.7898687,-0.38728,0.1570899,-0.3872785,-1.1506145, 0.2464628,0.2335394,0.3664087,-1.0626273,-0.7898687,-0.38728,-0.157089 9,-0.3872785,-1.1506145,-0.2464628,-0.2335394,-0.3664087,-1.0626273\Po lar=29.236875,-0.0014312,29.2430249,0.,0.,33.6006096\Quadrupole=3.6535 407,3.6496911,-7.3032318,0.0008958,0.,0.\PG=D02 [C2(C1.C1),X(O4)]\NIma g=0\\0.42430509,0.26888414,0.67481563,0.,0.,0.58799222,-0.07849483,-0. 00001201,0.,0.67463513,0.00000042,-0.07846993,0.,-0.26896815,0.4244856 0,0.,0.,-0.14272685,0.,0.,0.58799222,-0.00436025,0.01307109,-0.0000042 6,-0.30587322,0.14754868,-0.14915630,0.36576128,0.01306896,0.00778958, 0.00000013,0.14755277,-0.16863410,0.09513185,-0.21678417,0.16412219,-0 .03406677,0.02172281,0.00240907,-0.15254906,0.09728956,-0.22504175,0.1 7080165,-0.10893314,0.19509324,-0.00436025,0.01307109,0.00000426,-0.30 587322,0.14754868,0.14915630,-0.06321331,0.05616504,0.00652226,0.36576 128,0.01306897,0.00778958,-0.00000013,0.14755277,-0.16863410,-0.095131 86,0.05616504,-0.01097016,-0.00415856,-0.21678417,0.16412219,0.0340667 7,-0.02172281,0.00240907,0.15254906,-0.09728956,-0.22504175,-0.0065222 6,0.00415856,0.05231827,-0.17080165,0.10893314,0.19509324,-0.16854488, -0.14750716,0.09508525,0.00780307,-0.01306481,0.00000381,0.00724712,-0 .00166372,0.00946504,0.00043838,0.00166112,0.00017311,0.16399515,-0.14 751125,-0.30596243,0.14918601,-0.01306269,-0.00437374,0.00000191,0.004 83240,0.00043898,0.00460050,-0.00483305,0.00725350,0.01052117,0.216725 04,0.36588831,0.09725071,0.15257384,-0.22504175,0.02171923,0.03406905, 0.00240907,-0.01052237,0.00017700,-0.01239093,0.00459647,-0.00946559,- 0.01238789,-0.10888562,-0.17083194,0.19509324,-0.16854488,-0.14750716, -0.09508525,0.00780307,-0.01306481,-0.00000381,0.00043838,0.00166112,- 0.00017311,0.00724712,-0.00166372,-0.00946504,-0.01093884,-0.05615046, -0.00415842,0.16399515,-0.14751125,-0.30596243,-0.14918601,-0.01306269 ,-0.00437374,-0.00000191,-0.00483305,0.00725350,-0.01052117,0.00483240 ,0.00043898,-0.00460050,-0.05615046,-0.06324463,-0.00652235,0.21672504 ,0.36588832,-0.09725070,-0.15257383,-0.22504175,-0.02171923,-0.0340690 5,0.00240907,-0.00459647,0.00946559,-0.01238789,0.01052237,-0.00017700 ,-0.01239093,0.00415842,0.00652235,0.05231827,0.10888562,0.17083194,0. 19509324\\0.,0.,-0.00003151,0.,0.,0.00003151,-0.00000197,0.00000052,-0 .00000012,0.00000197,-0.00000052,-0.00000012,-0.00000157,-0.00000130,0 .00000012,0.00000157,0.00000130,0.00000012\\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:16:39 2020.