Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135322/Gau-1959342.inp" -scrdir="/scratch/webmo-1704971/135322/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1959343. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C4H2O4(-2) maleate ------------------ Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 O 7 B7 1 A6 2 D5 0 O 7 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.3684 B2 1.49658 B3 1.20786 B4 1.32802 B5 1.05982 B6 1.49658 B7 1.32802 B8 1.20786 B9 1.05982 A1 132.05142 A2 116.50527 A3 121.5466 A4 116.11983 A5 132.05142 A6 121.5466 A7 116.50527 A8 116.11983 D1 -180. D2 0. D3 -180. D4 0. D5 0. D6 180. D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 estimate D2E/DX2 ! ! R2 R(1,7) 1.4966 estimate D2E/DX2 ! ! R3 R(1,10) 1.0598 estimate D2E/DX2 ! ! R4 R(2,3) 1.4966 estimate D2E/DX2 ! ! R5 R(2,6) 1.0598 estimate D2E/DX2 ! ! R6 R(3,4) 1.2079 estimate D2E/DX2 ! ! R7 R(3,5) 1.328 estimate D2E/DX2 ! ! R8 R(7,8) 1.328 estimate D2E/DX2 ! ! R9 R(7,9) 1.2079 estimate D2E/DX2 ! ! A1 A(2,1,7) 132.0514 estimate D2E/DX2 ! ! A2 A(2,1,10) 116.1198 estimate D2E/DX2 ! ! A3 A(7,1,10) 111.8288 estimate D2E/DX2 ! ! A4 A(1,2,3) 132.0514 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.1198 estimate D2E/DX2 ! ! A6 A(3,2,6) 111.8288 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.5053 estimate D2E/DX2 ! ! A8 A(2,3,5) 121.5466 estimate D2E/DX2 ! ! A9 A(4,3,5) 121.9481 estimate D2E/DX2 ! ! A10 A(1,7,8) 121.5466 estimate D2E/DX2 ! ! A11 A(1,7,9) 116.5053 estimate D2E/DX2 ! ! A12 A(8,7,9) 121.9481 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,7,9) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,3,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 43 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 1.368402 3 6 0 1.111274 0.000000 2.370805 4 8 0 0.787551 0.000000 3.534471 5 8 0 2.385246 0.000000 1.995806 6 1 0 -0.951585 0.000000 1.834988 7 6 0 1.111274 0.000000 -1.002402 8 8 0 2.385246 0.000000 -0.627404 9 8 0 0.787551 0.000000 -2.166068 10 1 0 -0.951585 0.000000 -0.466585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368402 0.000000 3 C 2.618328 1.496576 0.000000 4 O 3.621149 2.304797 1.207855 0.000000 5 O 3.110087 2.466380 1.328017 2.218133 0.000000 6 H 2.067050 1.059819 2.131311 2.431633 3.340704 7 C 1.496576 2.618328 3.373207 4.548408 3.257647 8 O 2.466380 3.110087 3.257647 4.458007 2.623211 9 O 2.304797 3.621149 4.548408 5.700539 4.458007 10 H 1.059819 2.067050 3.508015 4.362688 4.147025 6 7 8 9 10 6 H 0.000000 7 C 3.508015 0.000000 8 O 4.147025 1.328017 0.000000 9 O 4.362688 1.207855 2.218133 0.000000 10 H 2.301573 2.131311 3.340704 2.431633 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.684201 -1.072360 2 6 0 -0.000000 -0.684201 -1.072360 3 6 0 0.000000 -1.686604 0.038914 4 8 0 0.000000 -2.850269 -0.284809 5 8 0 0.000000 -1.311605 1.312886 6 1 0 0.000000 -1.150786 -2.023945 7 6 0 0.000000 1.686604 0.038914 8 8 0 0.000000 1.311605 1.312886 9 8 0 0.000000 2.850269 -0.284809 10 1 0 0.000000 1.150786 -2.023945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4059267 1.2726919 1.0301650 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 328.3215185821 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 1.28D-05 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -454.618053296 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.75294 -18.75294 -18.71725 -18.71724 -9.93381 Alpha occ. eigenvalues -- -9.93379 -9.88316 -9.88248 -0.71814 -0.71662 Alpha occ. eigenvalues -- -0.58625 -0.57759 -0.47654 -0.33944 -0.23429 Alpha occ. eigenvalues -- -0.16469 -0.15284 -0.12539 -0.09849 -0.09365 Alpha occ. eigenvalues -- -0.07681 -0.06510 -0.05968 0.02834 0.06268 Alpha occ. eigenvalues -- 0.06527 0.07922 0.08792 0.09096 0.13608 Alpha virt. eigenvalues -- 0.23640 0.24761 0.26374 0.28174 0.28785 Alpha virt. eigenvalues -- 0.30919 0.31556 0.32953 0.33194 0.33231 Alpha virt. eigenvalues -- 0.34564 0.36311 0.36594 0.38492 0.38643 Alpha virt. eigenvalues -- 0.39806 0.40388 0.43365 0.45207 0.45815 Alpha virt. eigenvalues -- 0.48324 0.48387 0.48968 0.52449 0.54065 Alpha virt. eigenvalues -- 0.54101 0.54142 0.55931 0.56441 0.56643 Alpha virt. eigenvalues -- 0.58239 0.59106 0.59984 0.61313 0.61605 Alpha virt. eigenvalues -- 0.63562 0.65817 0.66263 0.69095 0.72374 Alpha virt. eigenvalues -- 0.73755 0.78440 0.79892 0.81408 0.84328 Alpha virt. eigenvalues -- 0.84574 0.85870 0.88119 0.88727 0.93560 Alpha virt. eigenvalues -- 0.94191 0.94970 0.95134 0.99357 0.99363 Alpha virt. eigenvalues -- 0.99639 1.04465 1.05076 1.07992 1.09021 Alpha virt. eigenvalues -- 1.10089 1.10617 1.16174 1.17540 1.17962 Alpha virt. eigenvalues -- 1.24841 1.27889 1.33012 1.35708 1.37179 Alpha virt. eigenvalues -- 1.38532 1.38759 1.39477 1.40207 1.40479 Alpha virt. eigenvalues -- 1.44139 1.45236 1.46479 1.48140 1.49286 Alpha virt. eigenvalues -- 1.50282 1.54239 1.54458 1.56216 1.62025 Alpha virt. eigenvalues -- 1.66147 1.66794 1.67670 1.73569 1.78189 Alpha virt. eigenvalues -- 1.81781 1.89312 1.89987 1.91585 1.92231 Alpha virt. eigenvalues -- 1.96883 1.98278 1.99217 2.01161 2.03380 Alpha virt. eigenvalues -- 2.05538 2.08564 2.09383 2.13978 2.15695 Alpha virt. eigenvalues -- 2.17117 2.22038 2.28046 2.36939 2.40369 Alpha virt. eigenvalues -- 2.45647 2.47827 2.52003 2.57510 2.63915 Alpha virt. eigenvalues -- 2.73590 2.83446 2.85010 2.88173 2.96535 Alpha virt. eigenvalues -- 2.99571 3.00906 3.03464 3.04451 3.05663 Alpha virt. eigenvalues -- 3.12446 3.19538 3.19721 3.24378 3.34342 Alpha virt. eigenvalues -- 3.41337 3.48231 3.51448 3.55982 3.59772 Alpha virt. eigenvalues -- 3.66095 3.70184 3.71889 3.72345 3.74323 Alpha virt. eigenvalues -- 3.75419 3.76608 3.81999 3.82634 3.85979 Alpha virt. eigenvalues -- 3.95108 3.97152 3.98047 4.01393 4.03560 Alpha virt. eigenvalues -- 4.10381 4.16836 4.24272 4.26798 4.29061 Alpha virt. eigenvalues -- 4.65980 4.73564 5.10134 5.35884 5.39881 Alpha virt. eigenvalues -- 5.40671 5.44059 5.48209 5.62177 5.62805 Alpha virt. eigenvalues -- 5.69462 6.06929 6.16484 6.42170 6.44571 Alpha virt. eigenvalues -- 7.12437 7.12954 7.16364 7.19390 7.20452 Alpha virt. eigenvalues -- 7.22109 7.24329 7.31574 7.37850 7.38497 Alpha virt. eigenvalues -- 7.42392 7.45509 7.48517 7.51186 7.57003 Alpha virt. eigenvalues -- 7.59225 7.63647 7.68962 7.71818 7.72683 Alpha virt. eigenvalues -- 24.14701 24.38372 24.41580 24.49497 50.31287 Alpha virt. eigenvalues -- 50.33530 50.39058 50.41541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 19.634260 -10.777302 -2.512421 0.075032 -0.205521 -0.088642 2 C -10.777302 19.634260 -0.060727 -0.220944 0.128423 0.172569 3 C -2.512421 -0.060727 7.816481 0.444169 0.645895 0.245265 4 O 0.075032 -0.220944 0.444169 8.499730 -0.126078 -0.002232 5 O -0.205521 0.128423 0.645895 -0.126078 8.459985 0.010659 6 H -0.088642 0.172569 0.245265 -0.002232 0.010659 0.711429 7 C -0.060727 -2.512421 -0.742505 -0.031849 -0.146190 -0.049801 8 O 0.128423 -0.205521 -0.146190 -0.005468 -0.118461 -0.001639 9 O -0.220944 0.075032 -0.031849 0.000133 -0.005468 -0.002084 10 H 0.172569 -0.088642 -0.049801 -0.002084 -0.001639 -0.020580 7 8 9 10 1 C -0.060727 0.128423 -0.220944 0.172569 2 C -2.512421 -0.205521 0.075032 -0.088642 3 C -0.742505 -0.146190 -0.031849 -0.049801 4 O -0.031849 -0.005468 0.000133 -0.002084 5 O -0.146190 -0.118461 -0.005468 -0.001639 6 H -0.049801 -0.001639 -0.002084 -0.020580 7 C 7.816481 0.645895 0.444169 0.245265 8 O 0.645895 8.459985 -0.126078 0.010659 9 O 0.444169 -0.126078 8.499730 -0.002232 10 H 0.245265 0.010659 -0.002232 0.711429 Mulliken charges: 1 1 C -0.144727 2 C -0.144727 3 C 0.391683 4 O -0.630409 5 O -0.641603 6 H 0.025056 7 C 0.391683 8 O -0.641603 9 O -0.630409 10 H 0.025056 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119671 2 C -0.119671 3 C 0.391683 4 O -0.630409 5 O -0.641603 7 C 0.391683 8 O -0.641603 9 O -0.630409 Electronic spatial extent (au): = 1063.7749 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -5.5698 Tot= 5.5698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7371 YY= -109.6785 ZZ= -65.7630 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.6557 YY= -34.2857 ZZ= 9.6299 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -10.4664 XYY= -0.0000 XXY= 0.0000 XXZ= 2.7827 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.0735 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.3056 YYYY= -1606.7358 ZZZZ= -365.2139 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -191.8284 XXZZ= -71.3493 YYZZ= -285.4772 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.283215185821D+02 E-N=-1.748922266046D+03 KE= 4.533630381766D+02 Symmetry A1 KE= 2.186083999705D+02 Symmetry A2 KE= 7.888575157914D+00 Symmetry B1 KE= 9.961557273420D+00 Symmetry B2 KE= 2.169045057747D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017673889 -0.000000000 0.042706832 2 6 0.017673889 -0.000000000 -0.042706832 3 6 0.108418864 0.000000000 -0.063919606 4 8 -0.041885172 0.000000000 0.078500902 5 8 -0.063919354 0.000000000 0.016397702 6 1 -0.020288228 0.000000000 0.009714135 7 6 0.108418864 -0.000000000 0.063919606 8 8 -0.063919354 -0.000000000 -0.016397702 9 8 -0.041885172 0.000000000 -0.078500902 10 1 -0.020288228 0.000000000 -0.009714135 ------------------------------------------------------------------- Cartesian Forces: Max 0.108418864 RMS 0.045279804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086854768 RMS 0.035283575 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01687 Eigenvalues --- 0.01687 0.02507 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.32739 0.32739 0.38547 0.38547 0.51285 Eigenvalues --- 0.59977 0.59977 1.00973 1.00973 RFO step: Lambda=-8.12362692D-02 EMin= 8.11240323D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.22759235 RMS(Int)= 0.01390592 Iteration 2 RMS(Cart)= 0.02496110 RMS(Int)= 0.00019950 Iteration 3 RMS(Cart)= 0.00037138 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.27D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58591 -0.00201 0.00000 -0.00224 -0.00224 2.58366 R2 2.82812 0.02269 0.00000 0.03671 0.03671 2.86483 R3 2.00277 0.02249 0.00000 0.03186 0.03186 2.03463 R4 2.82812 0.02269 0.00000 0.03671 0.03671 2.86483 R5 2.00277 0.02249 0.00000 0.03186 0.03186 2.03463 R6 2.28252 0.08685 0.00000 0.05263 0.05263 2.33514 R7 2.50959 -0.06595 0.00000 -0.06402 -0.06402 2.44557 R8 2.50959 -0.06595 0.00000 -0.06402 -0.06402 2.44557 R9 2.28252 0.08685 0.00000 0.05263 0.05263 2.33514 A1 2.30473 0.06572 0.00000 0.14422 0.14422 2.44895 A2 2.02667 -0.03307 0.00000 -0.07268 -0.07268 1.95399 A3 1.95178 -0.03265 0.00000 -0.07153 -0.07153 1.88025 A4 2.30473 0.06572 0.00000 0.14422 0.14422 2.44895 A5 2.02667 -0.03307 0.00000 -0.07268 -0.07268 1.95399 A6 1.95178 -0.03265 0.00000 -0.07153 -0.07153 1.88025 A7 2.03340 -0.02745 0.00000 -0.05478 -0.05478 1.97862 A8 2.12139 0.01081 0.00000 0.02158 0.02158 2.14297 A9 2.12840 0.01663 0.00000 0.03320 0.03320 2.16159 A10 2.12139 0.01081 0.00000 0.02158 0.02158 2.14297 A11 2.03340 -0.02745 0.00000 -0.05478 -0.05478 1.97862 A12 2.12840 0.01663 0.00000 0.03320 0.03320 2.16159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.086855 0.000450 NO RMS Force 0.035284 0.000300 NO Maximum Displacement 0.724013 0.001800 NO RMS Displacement 0.243393 0.001200 NO Predicted change in Energy=-3.960732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140415 -0.000000 0.000593 2 6 0 0.140415 0.000000 1.367809 3 6 0 1.108494 0.000000 2.534464 4 8 0 0.548498 0.000000 3.635995 5 8 0 2.393255 0.000000 2.378938 6 1 0 -0.858178 0.000000 1.770362 7 6 0 1.108494 -0.000000 -1.166062 8 8 0 2.393255 -0.000000 -1.010535 9 8 0 0.548498 -0.000000 -2.267593 10 1 0 -0.858178 -0.000000 -0.401960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367216 0.000000 3 C 2.712504 1.516001 0.000000 4 O 3.658235 2.304604 1.235705 0.000000 5 O 3.275944 2.469346 1.294141 2.232336 0.000000 6 H 2.032061 1.076678 2.109893 2.336520 3.307897 7 C 1.516001 2.712504 3.700525 4.834599 3.770627 8 O 2.469346 3.275944 3.770627 4.999337 3.389473 9 O 2.304604 3.658235 4.834599 5.903588 4.999337 10 H 1.076678 2.032061 3.534173 4.275958 4.278458 6 7 8 9 10 6 H 0.000000 7 C 3.534173 0.000000 8 O 4.278458 1.294141 0.000000 9 O 4.275958 1.235705 2.232336 0.000000 10 H 2.172321 2.109893 3.307897 2.336520 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.683608 -0.899906 2 6 0 -0.000000 -0.683608 -0.899906 3 6 0 0.000000 -1.850263 0.068173 4 8 0 0.000000 -2.951794 -0.491823 5 8 0 0.000000 -1.694736 1.352934 6 1 0 0.000000 -1.086161 -1.898499 7 6 0 0.000000 1.850263 0.068173 8 8 0 0.000000 1.694736 1.352934 9 8 0 0.000000 2.951794 -0.491823 10 1 0 0.000000 1.086161 -1.898499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4352499 1.0836528 0.9035146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 318.4518257359 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 5.02D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -454.647771712 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005388890 -0.000000000 0.026412554 2 6 0.005388890 0.000000000 -0.026412554 3 6 0.070159097 0.000000000 -0.023122152 4 8 -0.027183019 0.000000000 0.035018600 5 8 -0.039216328 0.000000000 -0.004663228 6 1 -0.009148639 0.000000000 0.004170887 7 6 0.070159097 -0.000000000 0.023122152 8 8 -0.039216328 0.000000000 0.004663228 9 8 -0.027183019 0.000000000 -0.035018600 10 1 -0.009148639 0.000000000 -0.004170887 ------------------------------------------------------------------- Cartesian Forces: Max 0.070159097 RMS 0.025572869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043535039 RMS 0.015473872 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.97D-02 DEPred=-3.96D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 7.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01682 Eigenvalues --- 0.01682 0.02507 0.15999 0.16000 0.22000 Eigenvalues --- 0.23600 0.24595 0.25000 0.25000 0.32062 Eigenvalues --- 0.32739 0.37699 0.38547 0.43849 0.51038 Eigenvalues --- 0.54690 0.59977 0.92313 1.00973 RFO step: Lambda=-1.85169859D-02 EMin= 8.11240323D-03 Quartic linear search produced a step of 1.20844. Iteration 1 RMS(Cart)= 0.20433423 RMS(Int)= 0.01607998 Iteration 2 RMS(Cart)= 0.02419792 RMS(Int)= 0.00025723 Iteration 3 RMS(Cart)= 0.00034627 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58366 -0.01501 -0.00271 -0.06013 -0.06284 2.52082 R2 2.86483 0.00797 0.04436 0.02708 0.07144 2.93626 R3 2.03463 0.01004 0.03850 0.03026 0.06876 2.10339 R4 2.86483 0.00797 0.04436 0.02708 0.07144 2.93626 R5 2.03463 0.01004 0.03850 0.03026 0.06876 2.10339 R6 2.33514 0.04354 0.06360 0.02900 0.09259 2.42774 R7 2.44557 -0.03837 -0.07736 -0.07096 -0.14832 2.29725 R8 2.44557 -0.03837 -0.07736 -0.07096 -0.14832 2.29725 R9 2.33514 0.04354 0.06360 0.02900 0.09259 2.42774 A1 2.44895 0.00078 0.17428 -0.02946 0.14482 2.59377 A2 1.95399 0.00007 -0.08783 0.02026 -0.06758 1.88641 A3 1.88025 -0.00084 -0.08644 0.00920 -0.07724 1.80300 A4 2.44895 0.00078 0.17428 -0.02946 0.14482 2.59377 A5 1.95399 0.00007 -0.08783 0.02026 -0.06758 1.88641 A6 1.88025 -0.00084 -0.08644 0.00920 -0.07724 1.80300 A7 1.97862 -0.00540 -0.06620 -0.02271 -0.08891 1.88971 A8 2.14297 -0.00872 0.02608 -0.08013 -0.05405 2.08892 A9 2.16159 0.01412 0.04012 0.10284 0.14296 2.30455 A10 2.14297 -0.00872 0.02608 -0.08013 -0.05405 2.08892 A11 1.97862 -0.00540 -0.06620 -0.02271 -0.08891 1.88971 A12 2.16159 0.01412 0.04012 0.10284 0.14296 2.30455 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.043535 0.000450 NO RMS Force 0.015474 0.000300 NO Maximum Displacement 0.496185 0.001800 NO RMS Displacement 0.212121 0.001200 NO Predicted change in Energy=-9.604352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315853 -0.000000 0.017220 2 6 0 0.315853 0.000000 1.351182 3 6 0 1.125119 0.000000 2.677603 4 8 0 0.293512 0.000000 3.656834 5 8 0 2.340234 0.000000 2.641507 6 1 0 -0.742233 0.000000 1.696678 7 6 0 1.125119 -0.000000 -1.309201 8 8 0 2.340234 -0.000000 -1.273105 9 8 0 0.293512 -0.000000 -2.288431 10 1 0 -0.742233 -0.000000 -0.328276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333962 0.000000 3 C 2.780746 1.553803 0.000000 4 O 3.639682 2.305760 1.284704 0.000000 5 O 3.314363 2.400637 1.215651 2.284723 0.000000 6 H 1.984975 1.113065 2.109317 2.216975 3.224020 7 C 1.553803 2.780746 3.986803 5.035183 4.133352 8 O 2.400637 3.314363 4.133352 5.337918 3.914612 9 O 2.305760 3.639682 5.035183 5.945265 5.337918 10 H 1.113065 1.984975 3.538688 4.117507 4.280329 6 7 8 9 10 6 H 0.000000 7 C 3.538688 0.000000 8 O 4.280329 1.215651 0.000000 9 O 4.117507 1.284704 2.284723 0.000000 10 H 2.024954 2.109317 3.224020 2.216975 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666981 -0.683236 2 6 0 -0.000000 -0.666981 -0.683236 3 6 0 0.000000 -1.993402 0.126031 4 8 0 0.000000 -2.972633 -0.705577 5 8 0 0.000000 -1.957306 1.341146 6 1 0 0.000000 -1.012477 -1.741321 7 6 0 0.000000 1.993402 0.126031 8 8 0 0.000000 1.957306 1.341146 9 8 0 0.000000 2.972633 -0.705577 10 1 0 0.000000 1.012477 -1.741321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5501299 0.9844828 0.8361639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 314.6069478016 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 1.36D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -454.641396852 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0030 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 -0.026590466 -0.000000000 -0.024780227 2 6 -0.026590466 0.000000000 0.024780227 3 6 -0.049248937 0.000000000 -0.017271212 4 8 0.021318337 0.000000000 0.003770194 5 8 0.042031984 0.000000000 0.012884567 6 1 0.012489082 0.000000000 -0.001358555 7 6 -0.049248937 0.000000000 0.017271212 8 8 0.042031984 0.000000000 -0.012884567 9 8 0.021318337 0.000000000 -0.003770194 10 1 0.012489082 -0.000000000 0.001358555 ------------------------------------------------------------------- Cartesian Forces: Max 0.049248937 RMS 0.020982649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041630878 RMS 0.017779226 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 6.37D-03 DEPred=-9.60D-03 R=-6.64D-01 Trust test=-6.64D-01 RLast= 4.59D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01679 Eigenvalues --- 0.01679 0.02507 0.15917 0.16000 0.22000 Eigenvalues --- 0.24334 0.25000 0.25000 0.25505 0.30110 Eigenvalues --- 0.32739 0.35189 0.38536 0.38547 0.52463 Eigenvalues --- 0.59977 0.62195 0.89767 1.00973 RFO step: Lambda=-3.25440850D-03 EMin= 8.11240323D-03 Quartic linear search produced a step of -0.58460. Iteration 1 RMS(Cart)= 0.16321152 RMS(Int)= 0.01109267 Iteration 2 RMS(Cart)= 0.01795237 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00007106 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52082 0.02281 0.03674 0.00360 0.04034 2.56116 R2 2.93626 0.00682 -0.04176 0.02708 -0.01468 2.92158 R3 2.10339 -0.01229 -0.04020 0.00518 -0.03502 2.06837 R4 2.93626 0.00682 -0.04176 0.02708 -0.01468 2.92158 R5 2.10339 -0.01229 -0.04020 0.00518 -0.03502 2.06837 R6 2.42774 -0.01093 -0.05413 0.02482 -0.02931 2.39843 R7 2.29725 0.04163 0.08671 -0.01307 0.07364 2.37088 R8 2.29725 0.04163 0.08671 -0.01307 0.07364 2.37088 R9 2.42774 -0.01093 -0.05413 0.02482 -0.02931 2.39843 A1 2.59377 -0.03462 -0.08466 -0.03548 -0.12014 2.47363 A2 1.88641 0.02003 0.03951 0.02602 0.06553 1.95194 A3 1.80300 0.01459 0.04516 0.00946 0.05461 1.85762 A4 2.59377 -0.03462 -0.08466 -0.03548 -0.12014 2.47363 A5 1.88641 0.02003 0.03951 0.02602 0.06553 1.95194 A6 1.80300 0.01459 0.04516 0.00946 0.05461 1.85762 A7 1.88971 0.01943 0.05197 0.01098 0.06295 1.95267 A8 2.08892 0.00651 0.03160 -0.00303 0.02857 2.11749 A9 2.30455 -0.02594 -0.08357 -0.00795 -0.09152 2.21303 A10 2.08892 0.00651 0.03160 -0.00303 0.02857 2.11749 A11 1.88971 0.01943 0.05197 0.01098 0.06295 1.95267 A12 2.30455 -0.02594 -0.08357 -0.00795 -0.09152 2.21303 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.041631 0.000450 NO RMS Force 0.017779 0.000300 NO Maximum Displacement 0.411308 0.001800 NO RMS Displacement 0.172540 0.001200 NO Predicted change in Energy=-8.126617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172397 -0.000000 0.006547 2 6 0 0.172397 0.000000 1.361855 3 6 0 1.129992 0.000000 2.575625 4 8 0 0.498295 0.000000 3.676446 5 8 0 2.375396 0.000000 2.423852 6 1 0 -0.843595 0.000000 1.768999 7 6 0 1.129992 -0.000000 -1.207223 8 8 0 2.375396 -0.000000 -1.055450 9 8 0 0.498295 -0.000000 -2.308044 10 1 0 -0.843595 -0.000000 -0.400597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355308 0.000000 3 C 2.741742 1.546035 0.000000 4 O 3.684341 2.337422 1.269192 0.000000 5 O 3.270560 2.445616 1.254618 2.256657 0.000000 6 H 2.034324 1.094535 2.132063 2.332171 3.284925 7 C 1.546035 2.741742 3.782848 4.924354 3.838715 8 O 2.445616 3.270560 3.838715 5.090614 3.479302 9 O 2.337422 3.684341 4.924354 5.984490 5.090614 10 H 1.094535 2.034324 3.571126 4.292196 4.282454 6 7 8 9 10 6 H 0.000000 7 C 3.571126 0.000000 8 O 4.282454 1.254618 0.000000 9 O 4.292196 1.269192 2.256657 0.000000 10 H 2.169595 2.132063 3.284925 2.332171 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.677654 -0.860715 2 6 0 -0.000000 -0.677654 -0.860715 3 6 0 0.000000 -1.891424 0.096879 4 8 0 0.000000 -2.992245 -0.534818 5 8 0 0.000000 -1.739651 1.342283 6 1 0 0.000000 -1.084798 -1.876708 7 6 0 0.000000 1.891424 0.096879 8 8 0 0.000000 1.739651 1.342283 9 8 0 0.000000 2.992245 -0.534818 10 1 0 0.000000 1.084798 -1.876708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5070081 1.0474432 0.8800551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 316.3234160742 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 3.94D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Virtual (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B1) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A1) (B2) (B2) (B2) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -454.656040256 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003699051 -0.000000000 0.001575883 2 6 -0.003699051 0.000000000 -0.001575883 3 6 0.012935190 0.000000000 -0.006958148 4 8 -0.002836228 0.000000000 0.002937135 5 8 -0.007755787 0.000000000 0.000019660 6 1 0.001355876 0.000000000 -0.000505510 7 6 0.012935190 -0.000000000 0.006958148 8 8 -0.007755787 0.000000000 -0.000019660 9 8 -0.002836228 0.000000000 -0.002937135 10 1 0.001355876 0.000000000 0.000505510 ------------------------------------------------------------------- Cartesian Forces: Max 0.012935190 RMS 0.004552061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008290610 RMS 0.003525177 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.27D-03 DEPred=-8.13D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.2426D-01 5.8925D-01 Trust test= 1.02D+00 RLast= 1.96D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01687 Eigenvalues --- 0.01687 0.02507 0.15961 0.16000 0.22000 Eigenvalues --- 0.23384 0.25000 0.25000 0.25855 0.30993 Eigenvalues --- 0.32739 0.33647 0.38547 0.38851 0.52315 Eigenvalues --- 0.55265 0.59977 0.93214 1.00973 RFO step: Lambda=-1.09075229D-03 EMin= 8.11240323D-03 Quartic linear search produced a step of 0.07849. Iteration 1 RMS(Cart)= 0.04067318 RMS(Int)= 0.00044047 Iteration 2 RMS(Cart)= 0.00060081 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56116 -0.00608 -0.00177 -0.00754 -0.00931 2.55185 R2 2.92158 -0.00169 0.00445 -0.00392 0.00054 2.92212 R3 2.06837 -0.00145 0.00265 -0.00528 -0.00263 2.06574 R4 2.92158 -0.00169 0.00445 -0.00392 0.00054 2.92212 R5 2.06837 -0.00145 0.00265 -0.00528 -0.00263 2.06574 R6 2.39843 0.00396 0.00497 0.00524 0.01021 2.40863 R7 2.37088 -0.00770 -0.00586 -0.01124 -0.01710 2.35379 R8 2.37088 -0.00770 -0.00586 -0.01124 -0.01710 2.35379 R9 2.39843 0.00396 0.00497 0.00524 0.01021 2.40863 A1 2.47363 -0.00829 0.00194 -0.03241 -0.03047 2.44316 A2 1.95194 0.00418 -0.00016 0.01666 0.01650 1.96844 A3 1.85762 0.00411 -0.00178 0.01575 0.01397 1.87159 A4 2.47363 -0.00829 0.00194 -0.03241 -0.03047 2.44316 A5 1.95194 0.00418 -0.00016 0.01666 0.01650 1.96844 A6 1.85762 0.00411 -0.00178 0.01575 0.01397 1.87159 A7 1.95267 -0.00087 -0.00204 -0.00464 -0.00668 1.94599 A8 2.11749 -0.00065 -0.00200 0.00608 0.00408 2.12157 A9 2.21303 0.00152 0.00404 -0.00144 0.00260 2.21563 A10 2.11749 -0.00065 -0.00200 0.00608 0.00408 2.12157 A11 1.95267 -0.00087 -0.00204 -0.00464 -0.00668 1.94599 A12 2.21303 0.00152 0.00404 -0.00144 0.00260 2.21563 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008291 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.119937 0.001800 NO RMS Displacement 0.040849 0.001200 NO Predicted change in Energy=-5.914256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146657 -0.000000 0.009011 2 6 0 0.146657 0.000000 1.359391 3 6 0 1.140970 0.000000 2.543639 4 8 0 0.533068 0.000000 3.663926 5 8 0 2.372986 0.000000 2.360384 6 1 0 -0.861196 0.000000 1.782705 7 6 0 1.140970 -0.000000 -1.175237 8 8 0 2.372986 -0.000000 -0.991982 9 8 0 0.533068 -0.000000 -2.295524 10 1 0 -0.861196 -0.000000 -0.414303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350380 0.000000 3 C 2.722682 1.546319 0.000000 4 O 3.675285 2.336706 1.274593 0.000000 5 O 3.238132 2.441010 1.245570 2.254888 0.000000 6 H 2.040039 1.093143 2.141890 2.341573 3.285369 7 C 1.546319 2.722682 3.718876 4.877196 3.744126 8 O 2.441010 3.238132 3.744126 5.006274 3.352367 9 O 2.336706 3.675285 4.877196 5.959450 5.006274 10 H 1.093143 2.040039 3.571847 4.309980 4.261317 6 7 8 9 10 6 H 0.000000 7 C 3.571847 0.000000 8 O 4.261317 1.245570 0.000000 9 O 4.309980 1.274593 2.254888 0.000000 10 H 2.197008 2.141890 3.285369 2.341573 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.675190 -0.891722 2 6 0 -0.000000 -0.675190 -0.891722 3 6 0 -0.000000 -1.859438 0.102591 4 8 0 0.000000 -2.979725 -0.505311 5 8 0 -0.000000 -1.676183 1.334607 6 1 0 0.000000 -1.098504 -1.899576 7 6 0 0.000000 1.859438 0.102591 8 8 0 0.000000 1.676183 1.334607 9 8 0 0.000000 2.979725 -0.505311 10 1 0 0.000000 1.098504 -1.899576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5152187 1.0746752 0.8994179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 317.9564529528 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.69D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -454.656775410 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0034 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 -0.000993048 -0.000000000 -0.000762888 2 6 -0.000993048 0.000000000 0.000762888 3 6 0.000925003 0.000000000 -0.002191929 4 8 -0.000996549 0.000000000 0.000942542 5 8 0.000361052 0.000000000 -0.000533100 6 1 0.000703542 0.000000000 -0.000282064 7 6 0.000925003 -0.000000000 0.002191929 8 8 0.000361052 0.000000000 0.000533100 9 8 -0.000996549 0.000000000 -0.000942542 10 1 0.000703542 0.000000000 0.000282064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191929 RMS 0.000820524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732725 RMS 0.001005209 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.35D-04 DEPred=-5.91D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 7.1352D-01 1.8547D-01 Trust test= 1.24D+00 RLast= 6.18D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01689 Eigenvalues --- 0.01689 0.02507 0.15983 0.16000 0.18670 Eigenvalues --- 0.22000 0.24755 0.25000 0.25000 0.30196 Eigenvalues --- 0.32739 0.35581 0.38547 0.38884 0.53697 Eigenvalues --- 0.54652 0.59977 0.95896 1.00973 RFO step: Lambda=-5.44394464D-05 EMin= 8.11240323D-03 Quartic linear search produced a step of 0.29941. Iteration 1 RMS(Cart)= 0.01950450 RMS(Int)= 0.00009206 Iteration 2 RMS(Cart)= 0.00012702 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.63D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55185 -0.00130 -0.00279 0.00055 -0.00224 2.54961 R2 2.92212 -0.00118 0.00016 -0.00379 -0.00363 2.91849 R3 2.06574 -0.00076 -0.00079 -0.00172 -0.00250 2.06324 R4 2.92212 -0.00118 0.00016 -0.00379 -0.00363 2.91849 R5 2.06574 -0.00076 -0.00079 -0.00172 -0.00250 2.06324 R6 2.40863 0.00130 0.00306 0.00024 0.00330 2.41193 R7 2.35379 0.00044 -0.00512 0.00507 -0.00005 2.35374 R8 2.35379 0.00044 -0.00512 0.00507 -0.00005 2.35374 R9 2.40863 0.00130 0.00306 0.00024 0.00330 2.41193 A1 2.44316 -0.00273 -0.00912 -0.00448 -0.01361 2.42955 A2 1.96844 0.00138 0.00494 0.00208 0.00702 1.97546 A3 1.87159 0.00135 0.00418 0.00240 0.00658 1.87817 A4 2.44316 -0.00273 -0.00912 -0.00448 -0.01361 2.42955 A5 1.96844 0.00138 0.00494 0.00208 0.00702 1.97546 A6 1.87159 0.00135 0.00418 0.00240 0.00658 1.87817 A7 1.94599 -0.00031 -0.00200 -0.00054 -0.00254 1.94345 A8 2.12157 -0.00040 0.00122 -0.00067 0.00055 2.12212 A9 2.21563 0.00071 0.00078 0.00121 0.00199 2.21761 A10 2.12157 -0.00040 0.00122 -0.00067 0.00055 2.12212 A11 1.94599 -0.00031 -0.00200 -0.00054 -0.00254 1.94345 A12 2.21563 0.00071 0.00078 0.00121 0.00199 2.21761 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.060002 0.001800 NO RMS Displacement 0.019541 0.001200 NO Predicted change in Energy=-7.192093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135133 -0.000000 0.009603 2 6 0 0.135133 0.000000 1.358800 3 6 0 1.144214 0.000000 2.527953 4 8 0 0.547936 0.000000 3.656444 5 8 0 2.373708 0.000000 2.328633 6 1 0 -0.868505 0.000000 1.788660 7 6 0 1.144214 -0.000000 -1.159551 8 8 0 2.373708 -0.000000 -0.960231 9 8 0 0.547936 -0.000000 -2.288042 10 1 0 -0.868505 -0.000000 -0.420258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349197 0.000000 3 C 2.712994 1.544398 0.000000 4 O 3.670130 2.334433 1.276338 0.000000 5 O 3.223216 2.439630 1.245545 2.257548 0.000000 6 H 2.042629 1.091819 2.144200 2.344125 3.286870 7 C 1.544398 2.712994 3.687505 4.852768 3.698524 8 O 2.439630 3.223216 3.698524 4.964587 3.288863 9 O 2.334433 3.670130 4.852768 5.944485 4.964587 10 H 1.091819 2.042629 3.569733 4.315762 4.250688 6 7 8 9 10 6 H 0.000000 7 C 3.569733 0.000000 8 O 4.250688 1.245545 0.000000 9 O 4.315762 1.276338 2.257548 0.000000 10 H 2.208919 2.144200 3.286870 2.344125 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674598 -0.905582 2 6 0 -0.000000 -0.674598 -0.905582 3 6 0 -0.000000 -1.843752 0.103500 4 8 0 0.000000 -2.972243 -0.492779 5 8 0 -0.000000 -1.644432 1.332993 6 1 0 0.000000 -1.104459 -1.909220 7 6 0 0.000000 1.843752 0.103500 8 8 0 0.000000 1.644432 1.332993 9 8 0 0.000000 2.972243 -0.492779 10 1 0 0.000000 1.104459 -1.909220 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5069675 1.0889964 0.9092026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 318.6684857329 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 5.08D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -454.656841005 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0034 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 0.000323061 -0.000000000 -0.000322716 2 6 0.000323061 0.000000000 0.000322716 3 6 0.000141586 0.000000000 -0.000739589 4 8 0.000041808 0.000000000 0.000351273 5 8 -0.000503857 0.000000000 0.000255161 6 1 -0.000002597 0.000000000 -0.000038282 7 6 0.000141586 -0.000000000 0.000739589 8 8 -0.000503857 0.000000000 -0.000255161 9 8 0.000041808 0.000000000 -0.000351273 10 1 -0.000002597 0.000000000 0.000038282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739589 RMS 0.000285324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538196 RMS 0.000210568 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -6.56D-05 DEPred=-7.19D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 7.1352D-01 7.6057D-02 Trust test= 9.12D-01 RLast= 2.54D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01690 Eigenvalues --- 0.01690 0.02507 0.15994 0.16000 0.19826 Eigenvalues --- 0.22000 0.24903 0.25000 0.25000 0.31061 Eigenvalues --- 0.32739 0.35784 0.38547 0.39132 0.52133 Eigenvalues --- 0.54994 0.59977 0.99054 1.00973 RFO step: Lambda=-2.75699776D-06 EMin= 8.11240323D-03 Quartic linear search produced a step of -0.06101. Iteration 1 RMS(Cart)= 0.00104075 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.07D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54961 0.00015 0.00014 0.00005 0.00019 2.54980 R2 2.91849 -0.00031 0.00022 -0.00114 -0.00092 2.91757 R3 2.06324 -0.00001 0.00015 -0.00019 -0.00003 2.06321 R4 2.91849 -0.00031 0.00022 -0.00114 -0.00092 2.91757 R5 2.06324 -0.00001 0.00015 -0.00019 -0.00003 2.06321 R6 2.41193 0.00029 -0.00020 0.00056 0.00036 2.41229 R7 2.35374 -0.00054 0.00000 -0.00091 -0.00090 2.35284 R8 2.35374 -0.00054 0.00000 -0.00091 -0.00090 2.35284 R9 2.41193 0.00029 -0.00020 0.00056 0.00036 2.41229 A1 2.42955 0.00027 0.00083 -0.00013 0.00070 2.43025 A2 1.97546 -0.00017 -0.00043 -0.00012 -0.00055 1.97491 A3 1.87817 -0.00010 -0.00040 0.00025 -0.00015 1.87803 A4 2.42955 0.00027 0.00083 -0.00013 0.00070 2.43025 A5 1.97546 -0.00017 -0.00043 -0.00012 -0.00055 1.97491 A6 1.87817 -0.00010 -0.00040 0.00025 -0.00015 1.87803 A7 1.94345 0.00019 0.00015 0.00061 0.00076 1.94421 A8 2.12212 0.00011 -0.00003 0.00028 0.00024 2.12236 A9 2.21761 -0.00030 -0.00012 -0.00088 -0.00100 2.21661 A10 2.12212 0.00011 -0.00003 0.00028 0.00024 2.12236 A11 1.94345 0.00019 0.00015 0.00061 0.00076 1.94421 A12 2.21761 -0.00030 -0.00012 -0.00088 -0.00100 2.21661 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.003069 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-1.662955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135919 -0.000000 0.009553 2 6 0 0.135919 0.000000 1.358849 3 6 0 1.143865 0.000000 2.528342 4 8 0 0.547568 0.000000 3.657037 5 8 0 2.373073 0.000000 2.330257 6 1 0 -0.867940 0.000000 1.788150 7 6 0 1.143865 -0.000000 -1.159940 8 8 0 2.373073 -0.000000 -0.961855 9 8 0 0.547568 -0.000000 -2.288635 10 1 0 -0.867940 -0.000000 -0.419748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349296 0.000000 3 C 2.712979 1.543913 0.000000 4 O 3.670639 2.334764 1.276527 0.000000 5 O 3.223434 2.438953 1.245067 2.256726 0.000000 6 H 2.042337 1.091802 2.143652 2.344441 3.286038 7 C 1.543913 2.712979 3.688282 4.853745 3.700328 8 O 2.438953 3.223434 3.700328 4.966551 3.292112 9 O 2.334764 3.670639 4.853745 5.945671 4.966551 10 H 1.091802 2.042337 3.569116 4.315534 4.250493 6 7 8 9 10 6 H 0.000000 7 C 3.569116 0.000000 8 O 4.250493 1.245067 0.000000 9 O 4.315534 1.276527 2.256726 0.000000 10 H 2.207898 2.143652 3.286038 2.344441 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.674648 -0.904629 2 6 0 -0.000000 -0.674648 -0.904629 3 6 0 0.000000 -1.844141 0.103317 4 8 0 0.000000 -2.972836 -0.492980 5 8 0 0.000000 -1.646056 1.332525 6 1 0 0.000000 -1.103949 -1.908488 7 6 0 0.000000 1.844141 0.103317 8 8 0 0.000000 1.646056 1.332525 9 8 0 0.000000 2.972836 -0.492980 10 1 0 0.000000 1.103949 -1.908488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5118560 1.0882518 0.9088166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 318.6711722562 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 5.06D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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) = -454.656842821 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0034 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 0.000126633 -0.000000000 -0.000234752 2 6 0.000126633 0.000000000 0.000234752 3 6 -0.000140731 0.000000000 -0.000311815 4 8 -0.000128526 0.000000000 0.000180923 5 8 0.000155004 0.000000000 -0.000012175 6 1 -0.000012379 0.000000000 -0.000027354 7 6 -0.000140731 -0.000000000 0.000311815 8 8 0.000155004 0.000000000 0.000012175 9 8 -0.000128526 0.000000000 -0.000180923 10 1 -0.000012379 0.000000000 0.000027354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311815 RMS 0.000132289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220008 RMS 0.000086468 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.82D-06 DEPred=-1.66D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-03 DXNew= 7.1352D-01 8.7681D-03 Trust test= 1.09D+00 RLast= 2.92D-03 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00811 0.00811 0.00811 0.00811 0.01690 Eigenvalues --- 0.01690 0.02507 0.15396 0.16000 0.19943 Eigenvalues --- 0.21406 0.22000 0.25000 0.25000 0.29883 Eigenvalues --- 0.32739 0.36596 0.38547 0.39298 0.51577 Eigenvalues --- 0.59977 0.60099 1.00973 1.05428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.89367095D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29581 -0.29581 Iteration 1 RMS(Cart)= 0.00050139 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.21D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54980 0.00006 0.00006 0.00010 0.00016 2.54996 R2 2.91757 -0.00018 -0.00027 -0.00053 -0.00081 2.91677 R3 2.06321 0.00000 -0.00001 -0.00002 -0.00003 2.06318 R4 2.91757 -0.00018 -0.00027 -0.00053 -0.00081 2.91677 R5 2.06321 0.00000 -0.00001 -0.00002 -0.00003 2.06318 R6 2.41229 0.00022 0.00011 0.00018 0.00028 2.41257 R7 2.35284 0.00015 -0.00027 0.00042 0.00015 2.35299 R8 2.35284 0.00015 -0.00027 0.00042 0.00015 2.35299 R9 2.41229 0.00022 0.00011 0.00018 0.00028 2.41257 A1 2.43025 0.00007 0.00021 0.00008 0.00029 2.43054 A2 1.97491 -0.00007 -0.00016 -0.00023 -0.00039 1.97452 A3 1.87803 -0.00001 -0.00004 0.00015 0.00010 1.87813 A4 2.43025 0.00007 0.00021 0.00008 0.00029 2.43054 A5 1.97491 -0.00007 -0.00016 -0.00023 -0.00039 1.97452 A6 1.87803 -0.00001 -0.00004 0.00015 0.00010 1.87813 A7 1.94421 -0.00006 0.00023 -0.00028 -0.00005 1.94416 A8 2.12236 0.00004 0.00007 0.00012 0.00019 2.12256 A9 2.21661 0.00001 -0.00030 0.00016 -0.00014 2.21647 A10 2.12236 0.00004 0.00007 0.00012 0.00019 2.12256 A11 1.94421 -0.00006 0.00023 -0.00028 -0.00005 1.94416 A12 2.21661 0.00001 -0.00030 0.00016 -0.00014 2.21647 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.946841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3493 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5439 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5439 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2765 -DE/DX = 0.0002 ! ! R7 R(3,5) 1.2451 -DE/DX = 0.0002 ! ! R8 R(7,8) 1.2451 -DE/DX = 0.0002 ! ! R9 R(7,9) 1.2765 -DE/DX = 0.0002 ! ! A1 A(2,1,7) 139.2431 -DE/DX = 0.0001 ! ! A2 A(2,1,10) 113.154 -DE/DX = -0.0001 ! ! A3 A(7,1,10) 107.6029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 139.2431 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 113.154 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 107.6029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3953 -DE/DX = -0.0001 ! ! A8 A(2,3,5) 121.6025 -DE/DX = 0.0 ! ! A9 A(4,3,5) 127.0022 -DE/DX = 0.0 ! ! A10 A(1,7,8) 121.6025 -DE/DX = 0.0 ! ! A11 A(1,7,9) 111.3953 -DE/DX = -0.0001 ! ! A12 A(8,7,9) 127.0022 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,7,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135919 -0.000000 0.009553 2 6 0 0.135919 0.000000 1.358849 3 6 0 1.143865 0.000000 2.528342 4 8 0 0.547568 0.000000 3.657037 5 8 0 2.373073 0.000000 2.330257 6 1 0 -0.867940 0.000000 1.788150 7 6 0 1.143865 -0.000000 -1.159940 8 8 0 2.373073 -0.000000 -0.961855 9 8 0 0.547568 -0.000000 -2.288635 10 1 0 -0.867940 -0.000000 -0.419748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349296 0.000000 3 C 2.712979 1.543913 0.000000 4 O 3.670639 2.334764 1.276527 0.000000 5 O 3.223434 2.438953 1.245067 2.256726 0.000000 6 H 2.042337 1.091802 2.143652 2.344441 3.286038 7 C 1.543913 2.712979 3.688282 4.853745 3.700328 8 O 2.438953 3.223434 3.700328 4.966551 3.292112 9 O 2.334764 3.670639 4.853745 5.945671 4.966551 10 H 1.091802 2.042337 3.569116 4.315534 4.250493 6 7 8 9 10 6 H 0.000000 7 C 3.569116 0.000000 8 O 4.250493 1.245067 0.000000 9 O 4.315534 1.276527 2.256726 0.000000 10 H 2.207898 2.143652 3.286038 2.344441 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.674648 -0.904629 2 6 0 -0.000000 -0.674648 -0.904629 3 6 0 0.000000 -1.844141 0.103317 4 8 0 0.000000 -2.972836 -0.492980 5 8 0 0.000000 -1.646056 1.332525 6 1 0 0.000000 -1.103949 -1.908488 7 6 0 0.000000 1.844141 0.103317 8 8 0 0.000000 1.646056 1.332525 9 8 0 0.000000 2.972836 -0.492980 10 1 0 0.000000 1.103949 -1.908488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5118560 1.0882518 0.9088166 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.75695 -18.75695 -18.75249 -18.75249 -9.95170 Alpha occ. eigenvalues -- -9.95169 -9.88217 -9.88140 -0.71426 -0.71263 Alpha occ. eigenvalues -- -0.62642 -0.62551 -0.47098 -0.32518 -0.23152 Alpha occ. eigenvalues -- -0.15626 -0.15493 -0.13143 -0.10180 -0.09736 Alpha occ. eigenvalues -- -0.08646 -0.08445 -0.07079 0.02786 0.05329 Alpha occ. eigenvalues -- 0.05550 0.05619 0.05752 0.07211 0.08769 Alpha virt. eigenvalues -- 0.24499 0.25373 0.26985 0.27794 0.28919 Alpha virt. eigenvalues -- 0.30626 0.30933 0.32616 0.32685 0.33228 Alpha virt. eigenvalues -- 0.33706 0.37249 0.37537 0.37584 0.37747 Alpha virt. eigenvalues -- 0.40344 0.40427 0.42564 0.44467 0.46371 Alpha virt. eigenvalues -- 0.46929 0.47858 0.49168 0.51452 0.52135 Alpha virt. eigenvalues -- 0.52521 0.53447 0.54715 0.55004 0.55450 Alpha virt. eigenvalues -- 0.56249 0.57993 0.58368 0.59254 0.61045 Alpha virt. eigenvalues -- 0.61536 0.62716 0.63885 0.66950 0.73144 Alpha virt. eigenvalues -- 0.73155 0.76637 0.79031 0.79381 0.82179 Alpha virt. eigenvalues -- 0.84241 0.88243 0.88292 0.89703 0.92399 Alpha virt. eigenvalues -- 0.93324 0.93345 0.96245 0.96918 0.98672 Alpha virt. eigenvalues -- 0.99447 1.03237 1.03686 1.05146 1.07397 Alpha virt. eigenvalues -- 1.07584 1.11437 1.14034 1.15415 1.19090 Alpha virt. eigenvalues -- 1.23184 1.25331 1.28730 1.34833 1.36485 Alpha virt. eigenvalues -- 1.37526 1.37621 1.38729 1.39518 1.39698 Alpha virt. eigenvalues -- 1.42668 1.44079 1.44620 1.47926 1.48218 Alpha virt. eigenvalues -- 1.50885 1.51360 1.52378 1.55481 1.57834 Alpha virt. eigenvalues -- 1.64502 1.64900 1.67496 1.68572 1.79910 Alpha virt. eigenvalues -- 1.82571 1.86459 1.86784 1.87692 1.89712 Alpha virt. eigenvalues -- 1.96395 1.98160 2.00924 2.01179 2.01615 Alpha virt. eigenvalues -- 2.02052 2.04981 2.09058 2.12242 2.15279 Alpha virt. eigenvalues -- 2.15638 2.17202 2.22509 2.33608 2.35744 Alpha virt. eigenvalues -- 2.42268 2.47973 2.48875 2.51554 2.62840 Alpha virt. eigenvalues -- 2.75744 2.79155 2.79775 2.84690 2.90425 Alpha virt. eigenvalues -- 2.95773 2.97702 3.00619 3.03523 3.04315 Alpha virt. eigenvalues -- 3.17389 3.18993 3.19418 3.19880 3.23962 Alpha virt. eigenvalues -- 3.32403 3.48849 3.55518 3.56640 3.64006 Alpha virt. eigenvalues -- 3.64584 3.68461 3.69536 3.69937 3.72556 Alpha virt. eigenvalues -- 3.73324 3.78015 3.84479 3.85005 3.85018 Alpha virt. eigenvalues -- 3.90913 3.93738 4.01699 4.02693 4.05035 Alpha virt. eigenvalues -- 4.11785 4.14458 4.22283 4.22739 4.29752 Alpha virt. eigenvalues -- 4.50713 4.63332 5.05469 5.34450 5.37632 Alpha virt. eigenvalues -- 5.39463 5.40178 5.51475 5.56970 5.57565 Alpha virt. eigenvalues -- 5.60294 6.06650 6.17204 6.41339 6.41887 Alpha virt. eigenvalues -- 7.10336 7.10353 7.14873 7.16291 7.19975 Alpha virt. eigenvalues -- 7.21021 7.21916 7.24211 7.35567 7.36328 Alpha virt. eigenvalues -- 7.42124 7.45226 7.45237 7.50569 7.56645 Alpha virt. eigenvalues -- 7.57977 7.58781 7.60202 7.66899 7.70460 Alpha virt. eigenvalues -- 24.06751 24.39302 24.46547 24.48053 50.28934 Alpha virt. eigenvalues -- 50.30851 50.37153 50.38082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 27.927570 -19.774672 -3.825643 0.255823 -0.207030 -0.197773 2 C -19.774672 27.927570 1.812458 -0.329507 0.151726 0.336129 3 C -3.825643 1.812458 7.159966 0.399857 0.505444 0.183373 4 O 0.255823 -0.329507 0.399857 8.486095 -0.111293 -0.006998 5 O -0.207030 0.151726 0.505444 -0.111293 8.352791 0.010857 6 H -0.197773 0.336129 0.183373 -0.006998 0.010857 0.706195 7 C 1.812458 -3.825643 -0.520087 -0.005460 -0.067918 -0.040503 8 O 0.151726 -0.207030 -0.067918 -0.000559 -0.027808 -0.001491 9 O -0.329507 0.255823 -0.005460 0.000267 -0.000559 -0.002096 10 H 0.336129 -0.197773 -0.040503 -0.002096 -0.001491 -0.029111 7 8 9 10 1 C 1.812458 0.151726 -0.329507 0.336129 2 C -3.825643 -0.207030 0.255823 -0.197773 3 C -0.520087 -0.067918 -0.005460 -0.040503 4 O -0.005460 -0.000559 0.000267 -0.002096 5 O -0.067918 -0.027808 -0.000559 -0.001491 6 H -0.040503 -0.001491 -0.002096 -0.029111 7 C 7.159966 0.505444 0.399857 0.183373 8 O 0.505444 8.352791 -0.111293 0.010857 9 O 0.399857 -0.111293 8.486095 -0.006998 10 H 0.183373 0.010857 -0.006998 0.706195 Mulliken charges: 1 1 C -0.149082 2 C -0.149082 3 C 0.398513 4 O -0.686128 5 O -0.604720 6 H 0.041417 7 C 0.398513 8 O -0.604720 9 O -0.686128 10 H 0.041417 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107665 2 C -0.107665 3 C 0.398513 4 O -0.686128 5 O -0.604720 7 C 0.398513 8 O -0.604720 9 O -0.686128 Electronic spatial extent (au): = 1186.3733 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.5361 Tot= 3.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5554 YY= -119.9602 ZZ= -65.9048 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.2514 YY= -41.1534 ZZ= 12.9020 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -8.5033 XYY= -0.0000 XXY= -0.0000 XXZ= 3.7764 XZZ= -0.0000 YZZ= -0.0000 YYZ= 9.9589 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.4916 YYYY= -1919.5061 ZZZZ= -346.4467 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -221.7925 XXZZ= -66.8078 YYZZ= -328.8031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.186711722562D+02 E-N=-1.728768689405D+03 KE= 4.531221873654D+02 Symmetry A1 KE= 2.187913343069D+02 Symmetry A2 KE= 7.842325139872D+00 Symmetry B1 KE= 1.005643220213D+01 Symmetry B2 KE= 2.164320957165D+02 B after Tr= 0.060115 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 O,7,B7,1,A6,2,D5,0 O,7,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.34929637 B2=1.54391337 B3=1.27652692 B4=1.24506692 B5=1.09180201 B6=1.54391337 B7=1.24506692 B8=1.27652692 B9=1.09180201 A1=139.24307848 A2=111.39530129 A3=121.60249093 A4=113.15398999 A5=139.24307848 A6=121.60249093 A7=111.39530129 A8=113.15398999 D1=180. D2=0. D3=180. D4=0. D5=0. D6=180. D7=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H2O4(2-)\BESSELMAN\25 -May-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H2O4 (-2) maleate\\-2,1\C,0.1359188432,0.,0.0095529238\C,0.1359188432,0.,1. 3588492972\C,1.1438646388,0.,2.528342251\O,0.5475681448,0.,3.657036840 7\O,2.3730732783,0.,2.330257045\H,-0.8679400316,0.,1.7881498798\C,1.14 38646388,0.,-1.15994003\O,2.3730732783,0.,-0.961854824\O,0.5475681448, 0.,-2.2886346197\H,-0.8679400316,0.,-0.4197476588\\Version=ES64L-G16Re vC.01\State=1-A1\HF=-454.6568428\RMSD=4.368e-09\RMSF=1.323e-04\Dipole= -1.3912109,0.,0.\Quadrupole=9.5922984,21.004211,-30.5965094,0.,0.,0.\P G=C02V [SGV(C4H2O4)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 6 minutes 26.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 27.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:18:05 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.chk" ------------------ C4H2O4(-2) maleate ------------------ Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1359188432,0.,0.0095529238 C,0,0.1359188432,0.,1.3588492972 C,0,1.1438646388,0.,2.528342251 O,0,0.5475681448,0.,3.6570368407 O,0,2.3730732783,0.,2.330257045 H,0,-0.8679400316,0.,1.7881498798 C,0,1.1438646388,0.,-1.15994003 O,0,2.3730732783,0.,-0.961854824 O,0,0.5475681448,0.,-2.2886346197 H,0,-0.8679400316,0.,-0.4197476588 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3493 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5439 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5439 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2765 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.2451 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2451 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.2765 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 139.2431 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.154 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 107.6029 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 139.2431 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 113.154 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 107.6029 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.3953 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 121.6025 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 127.0022 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 121.6025 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 111.3953 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 127.0022 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,1,7,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,5) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135919 -0.000000 0.009553 2 6 0 0.135919 0.000000 1.358849 3 6 0 1.143865 0.000000 2.528342 4 8 0 0.547568 0.000000 3.657037 5 8 0 2.373073 0.000000 2.330257 6 1 0 -0.867940 0.000000 1.788150 7 6 0 1.143865 -0.000000 -1.159940 8 8 0 2.373073 -0.000000 -0.961855 9 8 0 0.547568 -0.000000 -2.288635 10 1 0 -0.867940 -0.000000 -0.419748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349296 0.000000 3 C 2.712979 1.543913 0.000000 4 O 3.670639 2.334764 1.276527 0.000000 5 O 3.223434 2.438953 1.245067 2.256726 0.000000 6 H 2.042337 1.091802 2.143652 2.344441 3.286038 7 C 1.543913 2.712979 3.688282 4.853745 3.700328 8 O 2.438953 3.223434 3.700328 4.966551 3.292112 9 O 2.334764 3.670639 4.853745 5.945671 4.966551 10 H 1.091802 2.042337 3.569116 4.315534 4.250493 6 7 8 9 10 6 H 0.000000 7 C 3.569116 0.000000 8 O 4.250493 1.245067 0.000000 9 O 4.315534 1.276527 2.256726 0.000000 10 H 2.207898 2.143652 3.286038 2.344441 0.000000 Stoichiometry C4H2O4(2-) Framework group C2V[SGV(C4H2O4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674648 -0.904629 2 6 0 -0.000000 -0.674648 -0.904629 3 6 0 -0.000000 -1.844141 0.103317 4 8 0 0.000000 -2.972836 -0.492980 5 8 0 -0.000000 -1.646056 1.332525 6 1 0 0.000000 -1.103949 -1.908488 7 6 0 0.000000 1.844141 0.103317 8 8 0 0.000000 1.646056 1.332525 9 8 0 0.000000 2.972836 -0.492980 10 1 0 0.000000 1.103949 -1.908488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5118560 1.0882518 0.9088166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A1 symmetry. There are 33 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 89 symmetry adapted cartesian basis functions of B2 symmetry. There are 81 symmetry adapted basis functions of A1 symmetry. There are 33 symmetry adapted basis functions of A2 symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 228 basis functions, 352 primitive gaussians, 244 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 318.6711722562 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 5.06D-06 NBF= 81 33 33 81 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 33 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135322/Gau-1959343.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) 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) = -454.656842821 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 228 NOA= 30 NOB= 30 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.16412279D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 3.30D-14 5.56D-09 XBig12= 1.28D+02 7.79D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.30D-14 5.56D-09 XBig12= 7.26D+01 2.43D+00. 18 vectors produced by pass 2 Test12= 3.30D-14 5.56D-09 XBig12= 4.34D+00 4.56D-01. 18 vectors produced by pass 3 Test12= 3.30D-14 5.56D-09 XBig12= 1.01D-01 6.04D-02. 18 vectors produced by pass 4 Test12= 3.30D-14 5.56D-09 XBig12= 1.80D-03 6.74D-03. 18 vectors produced by pass 5 Test12= 3.30D-14 5.56D-09 XBig12= 1.90D-05 7.44D-04. 17 vectors produced by pass 6 Test12= 3.30D-14 5.56D-09 XBig12= 1.11D-07 5.99D-05. 10 vectors produced by pass 7 Test12= 3.30D-14 5.56D-09 XBig12= 4.62D-10 3.71D-06. 3 vectors produced by pass 8 Test12= 3.30D-14 5.56D-09 XBig12= 1.90D-12 2.57D-07. 2 vectors produced by pass 9 Test12= 3.30D-14 5.56D-09 XBig12= 5.83D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 140 with 18 vectors. Isotropic polarizability for W= 0.000000 86.81 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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) Virtual (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.75695 -18.75695 -18.75249 -18.75249 -9.95170 Alpha occ. eigenvalues -- -9.95169 -9.88217 -9.88140 -0.71426 -0.71263 Alpha occ. eigenvalues -- -0.62642 -0.62551 -0.47098 -0.32518 -0.23152 Alpha occ. eigenvalues -- -0.15626 -0.15493 -0.13143 -0.10180 -0.09736 Alpha occ. eigenvalues -- -0.08646 -0.08445 -0.07079 0.02786 0.05329 Alpha occ. eigenvalues -- 0.05550 0.05619 0.05752 0.07211 0.08769 Alpha virt. eigenvalues -- 0.24499 0.25373 0.26985 0.27794 0.28919 Alpha virt. eigenvalues -- 0.30626 0.30933 0.32616 0.32685 0.33228 Alpha virt. eigenvalues -- 0.33706 0.37249 0.37537 0.37584 0.37747 Alpha virt. eigenvalues -- 0.40344 0.40427 0.42564 0.44467 0.46371 Alpha virt. eigenvalues -- 0.46929 0.47858 0.49168 0.51452 0.52135 Alpha virt. eigenvalues -- 0.52521 0.53447 0.54715 0.55004 0.55450 Alpha virt. eigenvalues -- 0.56249 0.57993 0.58368 0.59254 0.61045 Alpha virt. eigenvalues -- 0.61536 0.62716 0.63885 0.66950 0.73144 Alpha virt. eigenvalues -- 0.73155 0.76637 0.79031 0.79381 0.82179 Alpha virt. eigenvalues -- 0.84241 0.88243 0.88292 0.89703 0.92399 Alpha virt. eigenvalues -- 0.93324 0.93345 0.96245 0.96918 0.98672 Alpha virt. eigenvalues -- 0.99447 1.03237 1.03686 1.05146 1.07397 Alpha virt. eigenvalues -- 1.07584 1.11437 1.14034 1.15415 1.19090 Alpha virt. eigenvalues -- 1.23184 1.25331 1.28730 1.34833 1.36485 Alpha virt. eigenvalues -- 1.37526 1.37621 1.38729 1.39518 1.39698 Alpha virt. eigenvalues -- 1.42668 1.44079 1.44620 1.47926 1.48218 Alpha virt. eigenvalues -- 1.50885 1.51360 1.52378 1.55481 1.57834 Alpha virt. eigenvalues -- 1.64502 1.64900 1.67496 1.68572 1.79910 Alpha virt. eigenvalues -- 1.82571 1.86459 1.86784 1.87692 1.89712 Alpha virt. eigenvalues -- 1.96395 1.98160 2.00924 2.01179 2.01615 Alpha virt. eigenvalues -- 2.02052 2.04981 2.09058 2.12242 2.15279 Alpha virt. eigenvalues -- 2.15638 2.17202 2.22509 2.33608 2.35744 Alpha virt. eigenvalues -- 2.42268 2.47973 2.48875 2.51554 2.62840 Alpha virt. eigenvalues -- 2.75744 2.79155 2.79775 2.84690 2.90425 Alpha virt. eigenvalues -- 2.95773 2.97702 3.00619 3.03523 3.04315 Alpha virt. eigenvalues -- 3.17389 3.18993 3.19418 3.19880 3.23962 Alpha virt. eigenvalues -- 3.32403 3.48849 3.55518 3.56640 3.64006 Alpha virt. eigenvalues -- 3.64584 3.68461 3.69536 3.69937 3.72556 Alpha virt. eigenvalues -- 3.73324 3.78015 3.84479 3.85005 3.85018 Alpha virt. eigenvalues -- 3.90913 3.93738 4.01699 4.02693 4.05035 Alpha virt. eigenvalues -- 4.11785 4.14458 4.22283 4.22739 4.29752 Alpha virt. eigenvalues -- 4.50713 4.63332 5.05469 5.34450 5.37632 Alpha virt. eigenvalues -- 5.39463 5.40178 5.51475 5.56970 5.57565 Alpha virt. eigenvalues -- 5.60294 6.06650 6.17204 6.41339 6.41887 Alpha virt. eigenvalues -- 7.10336 7.10353 7.14873 7.16291 7.19975 Alpha virt. eigenvalues -- 7.21021 7.21916 7.24211 7.35567 7.36328 Alpha virt. eigenvalues -- 7.42124 7.45226 7.45237 7.50569 7.56645 Alpha virt. eigenvalues -- 7.57977 7.58781 7.60202 7.66899 7.70460 Alpha virt. eigenvalues -- 24.06751 24.39302 24.46547 24.48053 50.28934 Alpha virt. eigenvalues -- 50.30851 50.37153 50.38082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 27.927571 -19.774672 -3.825643 0.255823 -0.207030 -0.197773 2 C -19.774672 27.927571 1.812458 -0.329507 0.151726 0.336129 3 C -3.825643 1.812458 7.159966 0.399857 0.505444 0.183373 4 O 0.255823 -0.329507 0.399857 8.486095 -0.111293 -0.006998 5 O -0.207030 0.151726 0.505444 -0.111293 8.352791 0.010857 6 H -0.197773 0.336129 0.183373 -0.006998 0.010857 0.706195 7 C 1.812458 -3.825643 -0.520087 -0.005460 -0.067918 -0.040503 8 O 0.151726 -0.207030 -0.067918 -0.000559 -0.027808 -0.001491 9 O -0.329507 0.255823 -0.005460 0.000267 -0.000559 -0.002096 10 H 0.336129 -0.197773 -0.040503 -0.002096 -0.001491 -0.029111 7 8 9 10 1 C 1.812458 0.151726 -0.329507 0.336129 2 C -3.825643 -0.207030 0.255823 -0.197773 3 C -0.520087 -0.067918 -0.005460 -0.040503 4 O -0.005460 -0.000559 0.000267 -0.002096 5 O -0.067918 -0.027808 -0.000559 -0.001491 6 H -0.040503 -0.001491 -0.002096 -0.029111 7 C 7.159966 0.505444 0.399857 0.183373 8 O 0.505444 8.352791 -0.111293 0.010857 9 O 0.399857 -0.111293 8.486095 -0.006998 10 H 0.183373 0.010857 -0.006998 0.706195 Mulliken charges: 1 1 C -0.149082 2 C -0.149082 3 C 0.398513 4 O -0.686128 5 O -0.604720 6 H 0.041417 7 C 0.398513 8 O -0.604720 9 O -0.686128 10 H 0.041417 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107665 2 C -0.107665 3 C 0.398513 4 O -0.686128 5 O -0.604720 7 C 0.398513 8 O -0.604720 9 O -0.686128 APT charges: 1 1 C -0.119408 2 C -0.119408 3 C 1.205932 4 O -1.076507 5 O -0.943317 6 H -0.066700 7 C 1.205932 8 O -0.943317 9 O -1.076507 10 H -0.066700 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.186108 2 C -0.186108 3 C 1.205932 4 O -1.076507 5 O -0.943317 7 C 1.205932 8 O -0.943317 9 O -1.076507 Electronic spatial extent (au): = 1186.3733 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.5361 Tot= 3.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5554 YY= -119.9602 ZZ= -65.9048 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.2514 YY= -41.1534 ZZ= 12.9020 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -8.5033 XYY= -0.0000 XXY= 0.0000 XXZ= 3.7764 XZZ= -0.0000 YZZ= 0.0000 YYZ= 9.9589 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.4916 YYYY= -1919.5061 ZZZZ= -346.4467 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -221.7925 XXZZ= -66.8078 YYZZ= -328.8031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.186711722562D+02 E-N=-1.728768689405D+03 KE= 4.531221873660D+02 Symmetry A1 KE= 2.187913343068D+02 Symmetry A2 KE= 7.842325140549D+00 Symmetry B1 KE= 1.005643220222D+01 Symmetry B2 KE= 2.164320957165D+02 Exact polarizability: 53.534 0.000 120.321 -0.000 0.000 86.589 Approx polarizability: 75.208 0.000 155.705 -0.000 0.000 125.581 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 --- -73.3746 -60.5130 -8.4763 -2.5287 -2.1236 -0.0003 Low frequencies --- 0.0002 0.0009 131.8924 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 99.9552522 17.7180327 12.0568231 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 A2 B1 A1 Frequencies -- -73.3735 -60.4933 131.8924 Red. masses -- 15.7973 6.4051 13.8720 Frc consts -- 0.0501 0.0138 0.1422 IR Inten -- 0.0000 13.3943 0.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.00 -0.30 0.00 -0.00 -0.00 -0.01 -0.23 2 6 0.05 -0.00 -0.00 -0.30 0.00 0.00 0.00 0.01 -0.23 3 6 0.09 0.00 0.00 0.02 -0.00 0.00 0.00 0.22 -0.01 4 8 -0.38 0.00 0.00 0.33 0.00 -0.00 0.00 0.07 0.26 5 8 0.59 0.00 -0.00 -0.08 -0.00 0.00 -0.00 0.53 -0.07 6 1 0.06 -0.00 -0.00 -0.54 0.00 0.00 0.00 -0.08 -0.19 7 6 -0.09 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.22 -0.01 8 8 -0.59 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 -0.53 -0.07 9 8 0.38 0.00 0.00 0.33 0.00 -0.00 0.00 -0.07 0.26 10 1 -0.06 0.00 -0.00 -0.54 0.00 -0.00 -0.00 0.08 -0.19 4 5 6 B2 A2 A1 Frequencies -- 250.4772 304.0343 381.2342 Red. masses -- 12.0968 4.7570 14.2181 Frc consts -- 0.4472 0.2591 1.2175 IR Inten -- 0.6005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.16 0.20 0.36 -0.00 0.00 -0.00 -0.06 0.12 2 6 -0.00 -0.16 -0.20 -0.36 0.00 0.00 0.00 0.06 0.12 3 6 0.00 -0.05 -0.23 -0.13 0.00 -0.00 0.00 0.30 0.07 4 8 0.00 -0.22 0.08 0.08 0.00 -0.00 -0.00 0.50 -0.29 5 8 -0.00 0.37 -0.30 0.10 0.00 -0.00 -0.00 0.04 0.13 6 1 -0.00 0.06 -0.31 -0.58 0.00 0.00 0.00 -0.01 0.17 7 6 -0.00 -0.05 0.23 0.13 -0.00 -0.00 -0.00 -0.30 0.07 8 8 -0.00 0.37 0.30 -0.10 -0.00 0.00 0.00 -0.04 0.13 9 8 0.00 -0.22 -0.08 -0.08 -0.00 -0.00 0.00 -0.50 -0.29 10 1 -0.00 0.06 0.31 0.58 -0.00 0.00 -0.00 0.01 0.17 7 8 9 B1 A1 B2 Frequencies -- 571.8506 586.7190 623.2942 Red. masses -- 1.7877 8.8735 6.7387 Frc consts -- 0.3444 1.7997 1.5425 IR Inten -- 0.0793 13.1842 22.4493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.00 -0.00 -0.00 0.43 0.00 0.35 0.04 2 6 -0.06 0.00 -0.00 0.00 0.00 0.43 0.00 0.35 -0.04 3 6 -0.15 -0.00 0.00 0.00 -0.09 -0.08 0.00 -0.01 -0.07 4 8 0.05 -0.00 0.00 -0.00 -0.10 -0.15 -0.00 -0.14 0.22 5 8 0.06 -0.00 0.00 -0.00 0.25 -0.14 -0.00 -0.14 -0.07 6 1 0.68 0.00 -0.00 0.00 0.30 0.31 -0.00 0.51 -0.12 7 6 -0.15 -0.00 0.00 -0.00 0.09 -0.08 0.00 -0.01 0.07 8 8 0.06 0.00 0.00 0.00 -0.25 -0.14 -0.00 -0.14 0.07 9 8 0.05 -0.00 -0.00 0.00 0.10 -0.15 -0.00 -0.14 -0.22 10 1 0.68 0.00 -0.00 0.00 -0.30 0.31 -0.00 0.51 0.12 10 11 12 B2 A2 A1 Frequencies -- 784.8121 826.0450 827.4639 Red. masses -- 9.9500 8.4896 12.0160 Frc consts -- 3.6108 3.4131 4.8474 IR Inten -- 45.2734 0.0000 17.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.24 0.32 0.21 -0.00 0.00 -0.00 -0.05 0.21 2 6 0.00 -0.24 -0.32 -0.21 0.00 0.00 0.00 0.05 0.21 3 6 -0.00 0.26 -0.11 0.51 0.00 -0.00 -0.00 0.29 -0.25 4 8 0.00 0.20 0.20 -0.12 0.00 0.00 0.00 0.11 0.30 5 8 0.00 -0.21 -0.04 -0.12 -0.00 -0.00 0.00 -0.22 -0.28 6 1 -0.00 -0.12 -0.35 -0.41 0.00 0.00 0.00 0.25 0.14 7 6 -0.00 0.26 0.11 -0.51 -0.00 -0.00 0.00 -0.29 -0.25 8 8 0.00 -0.21 0.04 0.12 0.00 -0.00 -0.00 0.22 -0.28 9 8 0.00 0.20 -0.20 0.12 -0.00 0.00 -0.00 -0.11 0.30 10 1 -0.00 -0.12 0.35 0.41 -0.00 0.00 -0.00 -0.25 0.14 13 14 15 B1 B2 A2 Frequencies -- 880.9984 927.9814 1038.8143 Red. masses -- 2.9733 4.6908 1.2180 Frc consts -- 1.3597 2.3800 0.7744 IR Inten -- 41.7673 20.8082 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 0.00 0.00 0.05 0.30 0.10 -0.00 0.00 2 6 -0.15 -0.00 -0.00 0.00 0.05 -0.30 -0.10 0.00 -0.00 3 6 0.24 -0.00 0.00 -0.00 -0.11 0.11 0.01 0.00 -0.00 4 8 -0.06 0.00 -0.00 0.00 -0.03 -0.08 -0.00 -0.00 -0.00 5 8 -0.05 0.00 0.00 0.00 0.05 0.17 -0.00 0.00 0.00 6 1 0.64 0.00 -0.00 -0.00 0.39 -0.44 0.70 -0.00 0.00 7 6 0.24 -0.00 -0.00 -0.00 -0.11 -0.11 -0.01 -0.00 -0.00 8 8 -0.05 0.00 -0.00 0.00 0.05 -0.17 0.00 -0.00 0.00 9 8 -0.06 0.00 0.00 0.00 -0.03 0.08 0.00 0.00 -0.00 10 1 0.64 0.00 0.00 -0.00 0.39 0.44 -0.70 0.00 0.00 16 17 18 B2 A1 A1 Frequencies -- 1275.0403 1286.0991 1308.7929 Red. masses -- 6.0161 1.1965 5.9043 Frc consts -- 5.7625 1.1660 5.9588 IR Inten -- 634.8232 13.4609 11.2341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.04 0.00 -0.03 -0.01 -0.00 -0.05 0.00 2 6 -0.00 0.04 -0.04 -0.00 0.03 -0.01 0.00 0.05 0.00 3 6 0.00 0.31 -0.10 0.00 -0.07 0.00 -0.00 0.30 -0.11 4 8 0.00 -0.23 -0.09 -0.00 0.04 0.02 -0.00 -0.22 -0.08 5 8 0.00 0.00 0.15 0.00 0.00 0.01 -0.00 -0.00 0.17 6 1 0.00 -0.51 0.21 0.00 0.64 -0.28 -0.00 0.53 -0.17 7 6 -0.00 0.31 0.10 -0.00 0.07 0.00 0.00 -0.30 -0.11 8 8 -0.00 0.00 -0.15 0.00 -0.00 0.01 0.00 0.00 0.17 9 8 0.00 -0.23 0.09 0.00 -0.04 0.02 -0.00 0.22 -0.08 10 1 0.00 -0.51 -0.21 -0.00 -0.64 -0.28 0.00 -0.53 -0.17 19 20 21 B2 B2 A1 Frequencies -- 1403.2483 1599.2122 1600.8374 Red. masses -- 1.5126 9.9434 10.7730 Frc consts -- 1.7548 14.9830 16.2660 IR Inten -- 45.3634 199.9175 206.7115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 -0.09 -0.00 -0.04 0.03 0.00 0.59 0.05 2 6 -0.00 -0.08 0.09 -0.00 -0.04 -0.03 -0.00 -0.59 0.05 3 6 0.00 0.06 -0.05 0.00 0.22 0.48 0.00 -0.04 -0.25 4 8 0.00 -0.02 -0.01 0.00 -0.11 -0.07 0.00 0.07 0.03 5 8 -0.00 -0.00 0.04 0.00 -0.05 -0.26 0.00 0.01 0.13 6 1 0.00 0.66 -0.22 0.00 0.33 -0.14 -0.00 0.03 -0.25 7 6 0.00 0.06 0.05 -0.00 0.22 -0.48 -0.00 0.04 -0.25 8 8 -0.00 -0.00 -0.04 0.00 -0.05 0.26 -0.00 -0.01 0.13 9 8 0.00 -0.02 0.01 0.00 -0.11 0.07 -0.00 -0.07 0.03 10 1 -0.00 0.66 0.22 0.00 0.33 0.14 0.00 -0.03 -0.25 22 23 24 A1 B2 A1 Frequencies -- 1640.9434 3027.8640 3073.2015 Red. masses -- 7.9771 1.0824 1.0888 Frc consts -- 12.6556 5.8465 6.0585 IR Inten -- 615.6362 15.3315 128.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 -0.01 0.00 -0.02 0.05 -0.00 0.03 -0.05 2 6 -0.00 -0.25 -0.01 -0.00 -0.02 -0.05 -0.00 -0.03 -0.05 3 6 0.00 0.18 0.39 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.07 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 5 8 0.00 -0.04 -0.21 -0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.37 -0.26 0.00 0.27 0.65 0.00 0.28 0.65 7 6 -0.00 -0.18 0.39 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 0.04 -0.21 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.00 0.07 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.37 -0.26 -0.00 0.27 -0.65 0.00 -0.28 0.65 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 113.99531 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.428946 1658.385626 1985.814572 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26453 0.05223 0.04362 Rotational constants (GHZ): 5.51186 1.08825 0.90882 2 imaginary frequencies ignored. Zero-point vibrational energy 145650.5 (Joules/Mol) 34.81130 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.76 360.38 437.44 548.51 822.77 (Kelvin) 844.16 896.78 1129.17 1188.49 1190.54 1267.56 1335.16 1494.62 1834.50 1850.41 1883.06 2018.96 2300.91 2303.25 2360.95 4356.42 4421.65 Zero-point correction= 0.055475 (Hartree/Particle) Thermal correction to Energy= 0.061118 Thermal correction to Enthalpy= 0.062062 Thermal correction to Gibbs Free Energy= 0.025604 Sum of electronic and zero-point Energies= -454.601367 Sum of electronic and thermal Energies= -454.595725 Sum of electronic and thermal Enthalpies= -454.594780 Sum of electronic and thermal Free Energies= -454.631239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.352 19.889 76.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.108 Rotational 0.889 2.981 27.091 Vibrational 36.575 13.927 9.533 Vibration 1 0.612 1.921 2.918 Vibration 2 0.663 1.762 1.727 Vibration 3 0.695 1.666 1.395 Vibration 4 0.751 1.510 1.034 Vibration 5 0.928 1.092 0.501 Vibration 6 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.167074D-11 -11.777090 -27.117753 Total V=0 0.549248D+14 13.739768 31.636986 Vib (Bot) 0.187905D-24 -24.726061 -56.933860 Vib (Bot) 1 0.154495D+01 0.188916 0.434994 Vib (Bot) 2 0.779022D+00 -0.108450 -0.249715 Vib (Bot) 3 0.624083D+00 -0.204758 -0.471473 Vib (Bot) 4 0.473854D+00 -0.324356 -0.746857 Vib (Bot) 5 0.268643D+00 -0.570824 -1.314372 Vib (Bot) 6 0.257969D+00 -0.588433 -1.354916 Vib (V=0) 0.617729D+01 0.790798 1.820879 Vib (V=0) 1 0.212385D+01 0.327123 0.753230 Vib (V=0) 2 0.142568D+01 0.154021 0.354646 Vib (V=0) 3 0.129967D+01 0.113835 0.262114 Vib (V=0) 4 0.118887D+01 0.075133 0.173000 Vib (V=0) 5 0.106760D+01 0.028408 0.065413 Vib (V=0) 6 0.106263D+01 0.026380 0.060743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478392D+08 7.679784 17.683357 Rotational 0.185860D+06 5.269186 12.132750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126633 -0.000000000 -0.000234752 2 6 0.000126633 0.000000000 0.000234752 3 6 -0.000140732 0.000000000 -0.000311815 4 8 -0.000128526 0.000000000 0.000180923 5 8 0.000155004 0.000000000 -0.000012175 6 1 -0.000012379 0.000000000 -0.000027354 7 6 -0.000140732 -0.000000000 0.000311815 8 8 0.000155004 0.000000000 0.000012175 9 8 -0.000128526 0.000000000 -0.000180923 10 1 -0.000012379 0.000000000 0.000027354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311815 RMS 0.000132289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220008 RMS 0.000086468 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00789 -0.00245 0.00815 0.02290 0.02945 Eigenvalues --- 0.10690 0.12082 0.12108 0.12234 0.13880 Eigenvalues --- 0.17786 0.17875 0.19472 0.20183 0.27214 Eigenvalues --- 0.32784 0.33514 0.33516 0.34756 0.49916 Eigenvalues --- 0.51218 0.55626 0.71544 0.72742 Eigenvalue 1 is -7.89D-03 should be greater than 0.000000 Eigenvector: D7 D12 D5 D10 D8 1 0.38856 0.38856 0.34893 0.34893 0.33313 D11 D6 D9 D1 D3 1 0.33313 0.29350 0.29350 0.16037 0.11928 Eigenvalue 2 is -2.45D-03 should be greater than 0.000000 Eigenvector: D10 D5 D9 D6 D12 1 -0.40171 0.40171 -0.37679 0.37679 -0.32002 D7 D11 D8 D2 D3 1 0.32002 -0.29509 0.29509 -0.08469 0.08469 Angle between quadratic step and forces= 32.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057022 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54980 0.00006 0.00000 0.00024 0.00024 2.55004 R2 2.91757 -0.00018 0.00000 -0.00116 -0.00116 2.91642 R3 2.06321 0.00000 0.00000 -0.00003 -0.00003 2.06317 R4 2.91757 -0.00018 0.00000 -0.00116 -0.00116 2.91642 R5 2.06321 0.00000 0.00000 -0.00003 -0.00003 2.06317 R6 2.41229 0.00022 0.00000 0.00049 0.00049 2.41277 R7 2.35284 0.00015 0.00000 0.00026 0.00026 2.35310 R8 2.35284 0.00015 0.00000 0.00026 0.00026 2.35310 R9 2.41229 0.00022 0.00000 0.00049 0.00049 2.41277 A1 2.43025 0.00007 0.00000 0.00029 0.00029 2.43054 A2 1.97491 -0.00007 0.00000 -0.00051 -0.00051 1.97440 A3 1.87803 -0.00001 0.00000 0.00022 0.00022 1.87825 A4 2.43025 0.00007 0.00000 0.00029 0.00029 2.43054 A5 1.97491 -0.00007 0.00000 -0.00051 -0.00051 1.97440 A6 1.87803 -0.00001 0.00000 0.00022 0.00022 1.87825 A7 1.94421 -0.00006 0.00000 -0.00008 -0.00008 1.94414 A8 2.12236 0.00004 0.00000 0.00026 0.00026 2.12263 A9 2.21661 0.00001 0.00000 -0.00019 -0.00019 2.21642 A10 2.12236 0.00004 0.00000 0.00026 0.00026 2.12263 A11 1.94421 -0.00006 0.00000 -0.00008 -0.00008 1.94414 A12 2.21661 0.00001 0.00000 -0.00019 -0.00019 2.21642 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-4.353057D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3493 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5439 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5439 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2765 -DE/DX = 0.0002 ! ! R7 R(3,5) 1.2451 -DE/DX = 0.0002 ! ! R8 R(7,8) 1.2451 -DE/DX = 0.0002 ! ! R9 R(7,9) 1.2765 -DE/DX = 0.0002 ! ! A1 A(2,1,7) 139.2431 -DE/DX = 0.0001 ! ! A2 A(2,1,10) 113.154 -DE/DX = -0.0001 ! ! A3 A(7,1,10) 107.6029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 139.2431 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 113.154 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 107.6029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3953 -DE/DX = -0.0001 ! ! A8 A(2,3,5) 121.6025 -DE/DX = 0.0 ! ! A9 A(4,3,5) 127.0022 -DE/DX = 0.0 ! ! A10 A(1,7,8) 121.6025 -DE/DX = 0.0 ! ! A11 A(1,7,9) 111.3953 -DE/DX = -0.0001 ! ! A12 A(8,7,9) 127.0022 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,7,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139121D+01 0.353611D+01 0.117952D+02 x -0.139121D+01 -0.353611D+01 -0.117952D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.868146D+02 0.128646D+02 0.143138D+02 aniso 0.578397D+02 0.857095D+01 0.953647D+01 xx 0.865888D+02 0.128311D+02 0.142766D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.535343D+02 0.793297D+01 0.882662D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.120321D+03 0.178297D+02 0.198382D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01805241 -0.00000000 -0.25684939 6 2.56785302 0.00000000 -0.25684939 6 4.77787440 0.00000000 -2.16159089 8 6.91079806 0.00000000 -1.03475383 8 4.40354761 0.00000000 -4.48445857 1 3.37911354 0.00000000 1.64016895 6 -2.19196898 -0.00000000 -2.16159089 8 -1.81764219 -0.00000000 -4.48445857 8 -4.32489263 -0.00000000 -1.03475383 1 -0.79320812 -0.00000000 1.64016895 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139121D+01 0.353611D+01 0.117952D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139121D+01 0.353611D+01 0.117952D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.868146D+02 0.128646D+02 0.143138D+02 aniso 0.578397D+02 0.857095D+01 0.953647D+01 xx 0.120321D+03 0.178297D+02 0.198382D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.535343D+02 0.793297D+01 0.882662D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.865888D+02 0.128311D+02 0.142766D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H2O4(2-)\BESSELMAN\25 -May-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C4H2O4(-2) maleate\\-2,1\C,0.1359188432,0.,0.0095529 238\C,0.1359188432,0.,1.3588492972\C,1.1438646388,0.,2.528342251\O,0.5 475681448,0.,3.6570368407\O,2.3730732783,0.,2.330257045\H,-0.867940031 6,0.,1.7881498798\C,1.1438646388,0.,-1.15994003\O,2.3730732783,0.,-0.9 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00,0.,-0.00001217,0.00012853,0.,0.00018092,0.00001238,0.,-0.00002735\\ \@ The archive entry for this job was punched. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 5 minutes 54.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 55.6 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:24:00 2024.