Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135317/Gau-1959104.inp" -scrdir="/scratch/webmo-1704971/135317/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1959106. 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; --------------------------- C4H3O4(-1) hydrogen maleate --------------------------- Symbolic Z-matrix: Charge = -1 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 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.33517 B2 1.49033 B3 1.22317 B4 1.32501 B5 1.03565 B6 1.08653 B7 1.49137 B8 1.25693 B9 1.15851 B10 1.08481 A1 127.0404 A2 119.70685 A3 117.66314 A4 113.36374 A5 120.2269 A6 124.99214 A7 116.85064 A8 114.11551 A9 119.85822 D1 180. D2 0. D3 0. D4 180. D5 0. D6 0. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 estimate D2E/DX2 ! ! R2 R(1,8) 1.4914 estimate D2E/DX2 ! ! R3 R(1,11) 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4903 estimate D2E/DX2 ! ! R5 R(2,7) 1.0865 estimate D2E/DX2 ! ! R6 R(3,4) 1.2232 estimate D2E/DX2 ! ! R7 R(3,5) 1.325 estimate D2E/DX2 ! ! R8 R(6,9) 0.8941 estimate D2E/DX2 ! ! R9 R(8,9) 1.2569 estimate D2E/DX2 ! ! R10 R(8,10) 1.1585 estimate D2E/DX2 ! ! A1 A(2,1,8) 124.9921 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.8582 estimate D2E/DX2 ! ! A3 A(8,1,11) 115.1496 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.0404 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.2269 estimate D2E/DX2 ! ! A6 A(3,2,7) 112.7327 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.7069 estimate D2E/DX2 ! ! A8 A(2,3,5) 117.6631 estimate D2E/DX2 ! ! A9 A(4,3,5) 122.63 estimate D2E/DX2 ! ! A10 A(1,8,9) 116.8506 estimate D2E/DX2 ! ! A11 A(1,8,10) 114.1155 estimate D2E/DX2 ! ! A12 A(9,8,10) 129.0339 estimate D2E/DX2 ! ! A13 A(6,9,8) 119.6103 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 180.0 estimate D2E/DX2 ! ! D7 D(11,1,8,9) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,8,10) 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(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D13 D(1,8,9,6) 0.0 estimate D2E/DX2 ! ! D14 D(10,8,9,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 47 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 1.335170 3 6 0 1.189598 0.000000 2.232913 4 8 0 1.033466 0.000000 3.446077 5 8 0 2.387552 0.000000 1.666733 6 1 0 2.352624 0.000000 0.631674 7 1 0 -0.938801 0.000000 1.882156 8 6 0 1.221775 0.000000 -0.855246 9 8 0 2.329951 0.000000 -0.262112 10 8 0 1.003169 0.000000 -1.992948 11 1 0 -0.940817 0.000000 -0.540081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335170 0.000000 3 C 2.530028 1.490331 0.000000 4 O 3.597708 2.350315 1.223170 0.000000 5 O 2.911770 2.410465 1.325011 2.235982 0.000000 6 H 2.435950 2.455554 1.979039 3.108222 1.035648 7 H 2.103297 1.086527 2.157108 2.517080 3.333322 8 C 1.491368 2.508118 3.088327 4.305444 2.778384 9 O 2.344648 2.824887 2.743274 3.928300 1.929705 10 O 2.231186 3.476021 4.229971 5.439110 3.912772 11 H 1.084815 2.098024 3.496879 4.448286 3.993503 6 7 8 9 10 6 H 0.000000 7 H 3.520964 0.000000 8 C 1.868088 3.487328 0.000000 9 O 0.894073 3.909300 1.256926 0.000000 10 O 2.951215 4.334476 1.158514 2.180859 0.000000 11 H 3.495677 2.422238 2.185436 3.282558 2.426912 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760030 -1.128989 0.000000 2 6 0 0.573122 -1.202376 -0.000000 3 6 0 1.534893 -0.063920 -0.000000 4 8 0 2.737642 -0.286497 -0.000000 5 8 0 1.035414 1.163343 -0.000000 6 1 0 0.000000 1.185359 0.000000 7 1 0 1.067680 -2.169823 -0.000000 8 6 0 -1.546829 0.137947 0.000000 9 8 0 -0.893681 1.211847 0.000000 10 8 0 -2.694827 -0.017795 0.000000 11 1 0 -1.351006 -2.038698 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6688883 1.4983148 1.1850898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.5811360899 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.67D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.269402074 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0002 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.93780 -18.93747 -18.92890 -18.91155 -10.12686 Alpha occ. eigenvalues -- -10.12383 -10.04964 -10.04645 -0.97417 -0.91216 Alpha occ. eigenvalues -- -0.87841 -0.80334 -0.65928 -0.51351 -0.50946 Alpha occ. eigenvalues -- -0.40971 -0.34030 -0.33414 -0.31203 -0.29361 Alpha occ. eigenvalues -- -0.27114 -0.26271 -0.25668 -0.21805 -0.16859 Alpha occ. eigenvalues -- -0.14595 -0.11887 -0.11417 -0.11017 -0.08104 Alpha virt. eigenvalues -- 0.08327 0.12016 0.15030 0.15914 0.17544 Alpha virt. eigenvalues -- 0.17801 0.18945 0.19668 0.20195 0.20818 Alpha virt. eigenvalues -- 0.21165 0.22186 0.23451 0.23886 0.25683 Alpha virt. eigenvalues -- 0.27230 0.28410 0.29141 0.29306 0.32763 Alpha virt. eigenvalues -- 0.33003 0.34384 0.34401 0.37432 0.39096 Alpha virt. eigenvalues -- 0.40195 0.41063 0.41205 0.41500 0.41967 Alpha virt. eigenvalues -- 0.42505 0.44072 0.44852 0.45003 0.46316 Alpha virt. eigenvalues -- 0.47460 0.48881 0.52884 0.53833 0.55331 Alpha virt. eigenvalues -- 0.57303 0.60146 0.62363 0.64881 0.66197 Alpha virt. eigenvalues -- 0.66433 0.69452 0.71292 0.72205 0.72233 Alpha virt. eigenvalues -- 0.77410 0.78355 0.78508 0.80400 0.80605 Alpha virt. eigenvalues -- 0.82587 0.84407 0.88291 0.90068 0.91495 Alpha virt. eigenvalues -- 0.92294 0.93920 0.94612 0.95913 1.00091 Alpha virt. eigenvalues -- 1.01862 1.02912 1.09215 1.11202 1.14403 Alpha virt. eigenvalues -- 1.16432 1.19717 1.19995 1.21226 1.23003 Alpha virt. eigenvalues -- 1.24367 1.27016 1.28571 1.28879 1.31053 Alpha virt. eigenvalues -- 1.31055 1.34373 1.35410 1.36543 1.38255 Alpha virt. eigenvalues -- 1.40171 1.44768 1.48200 1.49316 1.49603 Alpha virt. eigenvalues -- 1.52399 1.59863 1.61455 1.65894 1.74682 Alpha virt. eigenvalues -- 1.74813 1.77322 1.78972 1.79228 1.83958 Alpha virt. eigenvalues -- 1.84065 1.88007 1.90556 1.94101 1.95200 Alpha virt. eigenvalues -- 1.98244 2.02582 2.07522 2.08777 2.16841 Alpha virt. eigenvalues -- 2.27097 2.32147 2.32450 2.37065 2.43222 Alpha virt. eigenvalues -- 2.46468 2.48179 2.52241 2.63066 2.67842 Alpha virt. eigenvalues -- 2.72774 2.76252 2.77481 2.80504 2.84249 Alpha virt. eigenvalues -- 2.85865 2.88736 2.90978 2.93364 3.00128 Alpha virt. eigenvalues -- 3.01940 3.08911 3.10361 3.17980 3.26588 Alpha virt. eigenvalues -- 3.28005 3.33756 3.37588 3.37840 3.48346 Alpha virt. eigenvalues -- 3.52260 3.53163 3.53690 3.54130 3.58320 Alpha virt. eigenvalues -- 3.62576 3.63972 3.65366 3.68910 3.71951 Alpha virt. eigenvalues -- 3.76589 3.80410 3.82320 3.82999 3.89464 Alpha virt. eigenvalues -- 3.93410 3.98706 3.99517 4.09877 4.11299 Alpha virt. eigenvalues -- 4.21930 4.50334 4.58084 5.00926 5.20086 Alpha virt. eigenvalues -- 5.21824 5.22016 5.25064 5.42823 5.49932 Alpha virt. eigenvalues -- 5.75480 5.77026 6.11417 6.25499 6.39748 Alpha virt. eigenvalues -- 6.93772 6.96293 6.96370 6.98137 7.04698 Alpha virt. eigenvalues -- 7.06143 7.07192 7.20425 7.23792 7.24966 Alpha virt. eigenvalues -- 7.26973 7.29404 7.30247 7.39485 7.40456 Alpha virt. eigenvalues -- 7.42367 7.49002 7.57398 7.66649 7.82519 Alpha virt. eigenvalues -- 7.95338 23.95007 24.22426 24.28594 24.41960 Alpha virt. eigenvalues -- 50.17045 50.22816 50.26151 50.51875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.447995 -2.789816 -0.253983 0.060040 -0.162826 -0.022420 2 C -2.789816 8.343113 0.465534 -0.124573 0.154178 -0.050913 3 C -0.253983 0.465534 4.602770 0.370212 0.300684 0.080240 4 O 0.060040 -0.124573 0.370212 8.336469 -0.052717 -0.013243 5 O -0.162826 0.154178 0.300684 -0.052717 8.710400 -0.035967 6 H -0.022420 -0.050913 0.080240 -0.013243 -0.035967 0.381583 7 H -0.067821 0.365474 0.009730 0.003606 0.008151 0.000362 8 C 0.493130 -0.203186 0.035068 -0.000008 -0.046819 0.079101 9 O 0.164992 -0.135560 -0.070222 0.003491 -0.117981 -0.009206 10 O -0.172329 0.077584 -0.004105 0.000249 0.003605 -0.016950 11 H 0.375304 -0.046926 0.000593 -0.001137 -0.001201 0.000119 7 8 9 10 11 1 C -0.067821 0.493130 0.164992 -0.172329 0.375304 2 C 0.365474 -0.203186 -0.135560 0.077584 -0.046926 3 C 0.009730 0.035068 -0.070222 -0.004105 0.000593 4 O 0.003606 -0.000008 0.003491 0.000249 -0.001137 5 O 0.008151 -0.046819 -0.117981 0.003605 -0.001201 6 H 0.000362 0.079101 -0.009206 -0.016950 0.000119 7 H 0.629088 0.003166 -0.001348 -0.001817 -0.014155 8 C 0.003166 4.572397 0.273186 0.344822 -0.007919 9 O -0.001348 0.273186 8.578849 -0.041075 0.006064 10 O -0.001817 0.344822 -0.041075 8.344500 0.004335 11 H -0.014155 -0.007919 0.006064 0.004335 0.619247 Mulliken charges: 1 1 C -0.072264 2 C -0.054909 3 C 0.463478 4 O -0.582389 5 O -0.759505 6 H 0.607294 7 H 0.065565 8 C 0.457060 9 O -0.651191 10 O -0.538817 11 H 0.065677 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006587 2 C 0.010657 3 C 0.463478 4 O -0.582389 5 O -0.759505 8 C 0.457060 9 O -0.043897 10 O -0.538817 Electronic spatial extent (au): = 921.3005 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2991 Y= -3.2640 Z= 0.0000 Tot= 3.5131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.7068 YY= -52.4118 ZZ= -46.9416 XY= 0.9449 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6867 YY= 8.6083 ZZ= 14.0784 XY= 0.9449 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7008 YYY= -3.1205 ZZZ= 0.0000 XYY= -2.7091 XXY= 1.3144 XXZ= 0.0000 XZZ= -0.8439 YZZ= 4.3002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.3109 YYYY= -292.0666 ZZZZ= -49.2363 XXXY= 27.6154 XXXZ= 0.0000 YYYX= 12.8846 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -204.2224 XXZZ= -147.4600 YYZZ= -60.0997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5021 N-N= 3.625811360899D+02 E-N=-1.807819637348D+03 KE= 4.551703503117D+02 Symmetry A' KE= 4.367916594410D+02 Symmetry A" KE= 1.837869087069D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004855343 -0.000000000 0.022281248 2 6 -0.007938992 -0.000000000 0.002206883 3 6 0.050986038 0.000000000 -0.008653869 4 8 -0.014609298 -0.000000000 0.015564195 5 8 -0.026746173 -0.000000000 0.221106547 6 1 -0.000464721 -0.000000000 0.105895772 7 1 -0.000735177 -0.000000000 -0.000320836 8 6 -0.026107650 -0.000000000 0.092526142 9 8 0.038196667 0.000000000 -0.309862055 10 8 -0.008520033 -0.000000000 -0.139475022 11 1 0.000794683 0.000000000 -0.001269004 ------------------------------------------------------------------- Cartesian Forces: Max 0.309862055 RMS 0.076034401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.665169315 RMS 0.218211341 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00880 0.00894 0.00894 0.01957 0.01985 Eigenvalues --- 0.01987 0.02946 0.03584 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.33300 0.33413 0.35217 Eigenvalues --- 0.35419 0.58301 0.60700 0.72463 0.80729 Eigenvalues --- 0.93992 1.28771 RFO step: Lambda=-1.20859418D+00 EMin= 8.80127972D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.27010706 RMS(Int)= 0.01612020 Iteration 2 RMS(Cart)= 0.04626723 RMS(Int)= 0.00047304 Iteration 3 RMS(Cart)= 0.00088188 RMS(Int)= 0.00000016 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52311 0.22990 0.00000 0.04219 0.04219 2.56530 R2 2.81828 0.14644 0.00000 0.03123 0.03123 2.84951 R3 2.05000 -0.00006 0.00000 -0.00001 -0.00001 2.04999 R4 2.81632 0.14504 0.00000 0.03091 0.03091 2.84723 R5 2.05324 0.00047 0.00000 0.00010 0.00010 2.05334 R6 2.31146 0.01730 0.00000 0.00265 0.00265 2.31410 R7 2.50391 -0.11866 0.00000 -0.02149 -0.02149 2.48242 R8 1.68955 0.10585 0.00000 0.01800 0.01800 1.70756 R9 2.37525 -0.06298 0.00000 -0.01027 -0.01027 2.36497 R10 2.18927 0.13858 0.00000 0.01825 0.01825 2.20753 A1 2.18152 0.66504 0.00000 0.15305 0.15305 2.33458 A2 2.09192 -0.33098 0.00000 -0.07616 -0.07616 2.01576 A3 2.00974 -0.33405 0.00000 -0.07690 -0.07690 1.93284 A4 2.21727 0.66517 0.00000 0.15308 0.15308 2.37036 A5 2.09836 -0.33325 0.00000 -0.07670 -0.07670 2.02165 A6 1.96756 -0.33192 0.00000 -0.07638 -0.07638 1.89117 A7 2.08928 -0.17658 0.00000 -0.03980 -0.03980 2.04948 A8 2.05361 0.32425 0.00000 0.07309 0.07309 2.12670 A9 2.14030 -0.14767 0.00000 -0.03329 -0.03329 2.10701 A10 2.03943 0.29630 0.00000 0.06679 0.06679 2.10622 A11 1.99169 -0.12850 0.00000 -0.02896 -0.02896 1.96273 A12 2.25207 -0.16780 0.00000 -0.03782 -0.03782 2.21424 A13 2.08759 -0.00532 0.00000 -0.00128 -0.00128 2.08632 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 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.665169 0.000450 NO RMS Force 0.218211 0.000300 NO Maximum Displacement 1.018514 0.001800 NO RMS Displacement 0.310214 0.001200 NO Predicted change in Energy=-3.864282D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097282 -0.000000 0.021895 2 6 0 0.081707 -0.000000 1.379302 3 6 0 1.119435 -0.000000 2.471652 4 8 0 0.719892 -0.000000 3.629210 5 8 0 2.405873 0.000000 2.205708 6 1 0 2.608060 0.000000 0.220352 7 1 0 -0.901664 -0.000000 1.841512 8 6 0 1.198217 0.000000 -1.008489 9 8 0 2.399902 0.000000 -0.658945 10 8 0 0.786286 -0.000000 -2.101622 11 1 0 -0.876471 -0.000000 -0.456240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357496 0.000000 3 C 2.654450 1.506688 0.000000 4 O 3.660651 2.338668 1.224571 0.000000 5 O 3.177834 2.466717 1.313640 2.206556 0.000000 6 H 2.518609 2.779501 2.698955 3.896857 1.995625 7 H 2.075789 1.086580 2.117053 2.413568 3.327527 8 C 1.507895 2.635932 3.481032 4.662300 3.433583 9 O 2.401167 3.086824 3.382342 4.605509 2.864659 10 O 2.232499 3.551516 4.585392 5.731217 4.601755 11 H 1.084808 2.070584 3.543472 4.386260 4.226079 6 7 8 9 10 6 H 0.000000 7 H 3.866048 0.000000 8 C 1.870215 3.540057 0.000000 9 O 0.903600 4.141573 1.251490 0.000000 10 O 2.951342 4.289229 1.168172 2.164503 0.000000 11 H 3.549610 2.297890 2.146930 3.282638 2.339240 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146554 -0.498231 0.000000 2 6 0 0.000000 -1.225012 0.000000 3 6 0 1.474747 -0.916422 0.000000 4 8 0 2.249456 -1.864790 0.000000 5 8 0 1.924734 0.317742 -0.000000 6 1 0 0.342080 1.533359 -0.000000 7 1 0 -0.123715 -2.304526 0.000000 8 6 0 -1.444384 0.979958 -0.000000 9 8 0 -0.515354 1.818488 -0.000000 10 8 0 -2.590843 1.204144 -0.000000 11 1 0 -2.065162 -1.075265 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4451915 1.2175724 0.9950698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9737842280 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 9.36D-06 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.967172 0.000000 0.000000 0.254122 Ang= 29.44 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.338789168 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0024 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 0.003119795 0.000000000 0.034054636 2 6 -0.003702826 -0.000000000 -0.013149262 3 6 0.072917120 0.000000000 -0.007899671 4 8 -0.029952673 -0.000000000 0.020360254 5 8 -0.035390928 -0.000000000 -0.028022935 6 1 0.007845676 0.000000000 0.104818026 7 1 -0.002625533 -0.000000000 -0.002176764 8 6 -0.076035484 -0.000000000 0.083172760 9 8 0.069646318 0.000000000 -0.085514897 10 8 -0.007636459 -0.000000000 -0.103246352 11 1 0.001814994 0.000000000 -0.002395795 ------------------------------------------------------------------- Cartesian Forces: Max 0.104818026 RMS 0.041463586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103806441 RMS 0.035294723 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.94D-02 DEPred=-3.86D-01 R= 1.80D-01 Trust test= 1.80D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01950 0.01962 Eigenvalues --- 0.01974 0.02946 0.03584 0.15993 0.16000 Eigenvalues --- 0.16000 0.22000 0.24400 0.24951 0.25000 Eigenvalues --- 0.25000 0.32990 0.33365 0.35217 0.35419 Eigenvalues --- 0.56182 0.60389 0.71678 0.80117 0.93938 Eigenvalues --- 1.26598 4.81527 RFO step: Lambda=-2.24089150D-02 EMin= 8.80127972D-03 Quartic linear search produced a step of -0.45377. Iteration 1 RMS(Cart)= 0.14233062 RMS(Int)= 0.00634706 Iteration 2 RMS(Cart)= 0.01299558 RMS(Int)= 0.00007254 Iteration 3 RMS(Cart)= 0.00009606 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56530 -0.03090 -0.01914 0.02485 0.00570 2.57100 R2 2.84951 -0.00399 -0.01417 0.02589 0.01172 2.86123 R3 2.04999 -0.00057 0.00001 -0.00084 -0.00084 2.04915 R4 2.84723 -0.00607 -0.01403 0.02245 0.00842 2.85565 R5 2.05334 0.00145 -0.00005 0.00222 0.00217 2.05551 R6 2.31410 0.02902 -0.00120 0.02008 0.01888 2.33299 R7 2.48242 -0.02899 0.00975 -0.05225 -0.04250 2.43992 R8 1.70756 0.10381 -0.00817 0.09945 0.09128 1.79883 R9 2.36497 0.07980 0.00466 0.03879 0.04345 2.40842 R10 2.20753 0.09931 -0.00828 0.06732 0.05904 2.26656 A1 2.33458 -0.04989 -0.06945 0.00577 -0.06368 2.27090 A2 2.01576 0.02797 0.03456 0.00635 0.04091 2.05668 A3 1.93284 0.02192 0.03489 -0.01213 0.02277 1.95561 A4 2.37036 -0.05249 -0.06946 -0.00008 -0.06954 2.30082 A5 2.02165 0.02308 0.03480 -0.00953 0.02528 2.04693 A6 1.89117 0.02942 0.03466 0.00961 0.04427 1.93544 A7 2.04948 -0.00480 0.01806 -0.04382 -0.02576 2.02371 A8 2.12670 -0.04056 -0.03317 -0.01846 -0.05163 2.07507 A9 2.10701 0.04535 0.01510 0.06228 0.07739 2.18440 A10 2.10622 -0.03543 -0.03031 -0.01360 -0.04390 2.06231 A11 1.96273 0.05001 0.01314 0.07534 0.08848 2.05121 A12 2.21424 -0.01458 0.01716 -0.06174 -0.04458 2.16966 A13 2.08632 -0.02819 0.00058 -0.08504 -0.08446 2.00186 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 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.103806 0.000450 NO RMS Force 0.035295 0.000300 NO Maximum Displacement 0.488640 0.001800 NO RMS Displacement 0.152242 0.001200 NO Predicted change in Energy=-9.254401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043545 -0.000000 0.017382 2 6 0 0.050612 -0.000000 1.377879 3 6 0 1.181879 0.000000 2.379774 4 8 0 0.850313 -0.000000 3.568981 5 8 0 2.398384 0.000000 1.947130 6 1 0 2.437104 0.000000 0.451804 7 1 0 -0.913532 -0.000000 1.881450 8 6 0 1.196408 0.000000 -0.964146 9 8 0 2.382799 0.000000 -0.498547 10 8 0 0.928943 -0.000000 -2.133358 11 1 0 -0.917938 -0.000000 -0.484013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360515 0.000000 3 C 2.622346 1.511145 0.000000 4 O 3.642078 2.332477 1.234564 0.000000 5 O 3.044535 2.415798 1.291149 2.242080 0.000000 6 H 2.432662 2.559875 2.300578 3.497813 1.495827 7 H 2.095411 1.087730 2.153850 2.441088 3.312567 8 C 1.514097 2.607284 3.343952 4.546320 3.149647 9 O 2.395474 2.993338 3.118805 4.346642 2.445727 10 O 2.325858 3.619427 4.520215 5.702881 4.337008 11 H 1.084365 2.098745 3.551128 4.421931 4.111989 6 7 8 9 10 6 H 0.000000 7 H 3.642890 0.000000 8 C 1.882616 3.542494 0.000000 9 O 0.951902 4.065733 1.274483 0.000000 10 O 2.992927 4.417398 1.199414 2.187762 0.000000 11 H 3.483111 2.365467 2.168176 3.300769 2.476148 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165972 -0.587244 0.000000 2 6 0 -0.000000 -1.288323 -0.000000 3 6 0 1.443913 -0.842594 -0.000000 4 8 0 2.287544 -1.743945 -0.000000 5 8 0 1.706574 0.421556 -0.000000 6 1 0 0.449212 1.231829 0.000000 7 1 0 -0.070902 -2.373740 -0.000000 8 6 0 -1.405312 0.907817 0.000000 9 8 0 -0.390916 1.679379 0.000000 10 8 0 -2.543206 1.287013 0.000000 11 1 0 -2.094053 -1.148058 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5626315 1.2991359 1.0531710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.5811215741 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.38D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 0.000000 -0.000000 -0.005729 Ang= -0.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.369467834 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0028 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 0.005255149 0.000000000 0.022085915 2 6 -0.003849379 -0.000000000 -0.019892744 3 6 0.028406847 0.000000000 -0.005625481 4 8 -0.008396876 -0.000000000 0.007883195 5 8 -0.017236332 -0.000000000 0.002963818 6 1 0.001248041 -0.000000000 0.068178794 7 1 -0.000563713 -0.000000000 -0.001893338 8 6 -0.042248904 -0.000000000 0.030304171 9 8 0.040546582 0.000000000 -0.062412490 10 8 -0.003373464 0.000000000 -0.040475622 11 1 0.000212049 0.000000000 -0.001116218 ------------------------------------------------------------------- Cartesian Forces: Max 0.068178794 RMS 0.022529763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068139163 RMS 0.015952494 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.07D-02 DEPred=-9.25D-03 R= 3.32D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2244D-01 Trust test= 3.32D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01869 0.01962 Eigenvalues --- 0.01971 0.02946 0.03584 0.15988 0.16000 Eigenvalues --- 0.16693 0.21957 0.24185 0.24864 0.25000 Eigenvalues --- 0.29765 0.33078 0.33835 0.35236 0.35423 Eigenvalues --- 0.54160 0.58770 0.64507 0.80951 0.94557 Eigenvalues --- 1.16507 1.56490 RFO step: Lambda=-9.24719189D-03 EMin= 8.80127972D-03 Quartic linear search produced a step of 0.18156. Iteration 1 RMS(Cart)= 0.03378799 RMS(Int)= 0.00045953 Iteration 2 RMS(Cart)= 0.00117340 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57100 -0.01657 0.00104 -0.03792 -0.03689 2.53411 R2 2.86123 -0.00006 0.00213 -0.01615 -0.01403 2.84720 R3 2.04915 0.00033 -0.00015 0.00161 0.00146 2.05061 R4 2.85565 0.00554 0.00153 0.00637 0.00790 2.86355 R5 2.05551 -0.00038 0.00039 -0.00256 -0.00217 2.05334 R6 2.33299 0.00985 0.00343 0.00513 0.00856 2.34155 R7 2.43992 -0.01723 -0.00772 -0.01497 -0.02269 2.41723 R8 1.79883 0.06814 0.01657 0.07575 0.09232 1.89116 R9 2.40842 0.04101 0.00789 0.04230 0.05018 2.45861 R10 2.26656 0.04021 0.01072 0.01820 0.02892 2.29548 A1 2.27090 0.01444 -0.01156 0.02530 0.01374 2.28464 A2 2.05668 -0.00611 0.00743 -0.01200 -0.00457 2.05210 A3 1.95561 -0.00834 0.00413 -0.01330 -0.00917 1.94644 A4 2.30082 0.00971 -0.01263 0.00337 -0.00926 2.29156 A5 2.04693 -0.00685 0.00459 -0.00872 -0.00413 2.04280 A6 1.93544 -0.00286 0.00804 0.00535 0.01339 1.94883 A7 2.02371 -0.00686 -0.00468 0.00397 -0.00070 2.02301 A8 2.07507 -0.00021 -0.00937 -0.00534 -0.01472 2.06036 A9 2.18440 0.00707 0.01405 0.00137 0.01542 2.19982 A10 2.06231 0.00839 -0.00797 0.03454 0.02656 2.08888 A11 2.05121 0.00231 0.01606 -0.03108 -0.01502 2.03619 A12 2.16966 -0.01070 -0.00809 -0.00345 -0.01155 2.15812 A13 2.00186 -0.00476 -0.01533 0.03346 0.01813 2.01998 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 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.068139 0.000450 NO RMS Force 0.015952 0.000300 NO Maximum Displacement 0.154291 0.001800 NO RMS Displacement 0.034552 0.001200 NO Predicted change in Energy=-6.055949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043861 -0.000000 0.031255 2 6 0 0.040362 -0.000000 1.372245 3 6 0 1.176217 -0.000000 2.375261 4 8 0 0.844331 -0.000000 3.569082 5 8 0 2.374324 0.000000 1.927209 6 1 0 2.518751 0.000000 0.478397 7 1 0 -0.928700 -0.000000 1.863755 8 6 0 1.185254 0.000000 -0.952255 9 8 0 2.411172 0.000000 -0.516561 10 8 0 0.889626 0.000000 -2.130449 11 1 0 -0.916679 -0.000000 -0.473603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340994 0.000000 3 C 2.603190 1.515325 0.000000 4 O 3.627254 2.339329 1.239095 0.000000 5 O 3.004281 2.399034 1.279145 2.244243 0.000000 6 H 2.514959 2.634649 2.323896 3.515113 1.455993 7 H 2.074591 1.086583 2.166175 2.460036 3.303633 8 C 1.506676 2.591154 3.327529 4.534172 3.115317 9 O 2.429869 3.031225 3.144479 4.375782 2.444048 10 O 2.321268 3.604180 4.514816 5.699711 4.320755 11 H 1.085136 2.079203 3.535003 4.409588 4.073648 6 7 8 9 10 6 H 0.000000 7 H 3.715391 0.000000 8 C 1.955756 3.521180 0.000000 9 O 1.000757 4.101298 1.301040 0.000000 10 O 3.075732 4.388619 1.214717 2.218048 0.000000 11 H 3.564896 2.337389 2.155744 3.328128 2.451097 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145995 -0.593140 0.000000 2 6 0 0.000000 -1.289532 0.000000 3 6 0 1.445847 -0.835949 0.000000 4 8 0 2.296071 -1.737323 0.000000 5 8 0 1.681858 0.421234 -0.000000 6 1 0 0.516445 1.294004 -0.000000 7 1 0 -0.080380 -2.373138 0.000000 8 6 0 -1.397628 0.892374 -0.000000 9 8 0 -0.390804 1.716395 -0.000000 10 8 0 -2.558951 1.248554 -0.000000 11 1 0 -2.074797 -1.154251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4961986 1.3037721 1.0537973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.8648917777 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002782 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.376078031 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0031 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 0.004457436 0.000000000 0.005105867 2 6 -0.001686329 -0.000000000 -0.000781331 3 6 0.011260681 0.000000000 -0.002591402 4 8 -0.003833918 -0.000000000 0.002001180 5 8 -0.001093605 -0.000000000 0.004352117 6 1 -0.011301704 -0.000000000 0.029947309 7 1 -0.000626422 -0.000000000 -0.000213823 8 6 -0.018586129 -0.000000000 0.016807856 9 8 0.017124612 0.000000000 -0.036603998 10 8 0.003437380 0.000000000 -0.016413985 11 1 0.000847997 0.000000000 -0.001609790 ------------------------------------------------------------------- Cartesian Forces: Max 0.036603998 RMS 0.010720072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028558970 RMS 0.008147726 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.61D-03 DEPred=-6.06D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8555D-01 Trust test= 1.09D+00 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01869 0.01963 Eigenvalues --- 0.01964 0.02946 0.03584 0.14889 0.16000 Eigenvalues --- 0.16194 0.22221 0.24231 0.24966 0.26128 Eigenvalues --- 0.29340 0.32620 0.34511 0.35299 0.35458 Eigenvalues --- 0.52141 0.56415 0.62199 0.84584 0.94784 Eigenvalues --- 1.19463 1.32544 RFO step: Lambda=-1.03026397D-02 EMin= 8.80127972D-03 Quartic linear search produced a step of 0.26849. Iteration 1 RMS(Cart)= 0.07655198 RMS(Int)= 0.00578894 Iteration 2 RMS(Cart)= 0.00909988 RMS(Int)= 0.00012214 Iteration 3 RMS(Cart)= 0.00014419 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.29D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53411 0.00276 -0.00990 -0.01168 -0.02158 2.51253 R2 2.84720 -0.00298 -0.00377 -0.02682 -0.03058 2.81662 R3 2.05061 -0.00000 0.00039 0.00118 0.00157 2.05218 R4 2.86355 0.00724 0.00212 0.02975 0.03187 2.89542 R5 2.05334 0.00046 -0.00058 -0.00025 -0.00083 2.05251 R6 2.34155 0.00296 0.00230 0.00627 0.00857 2.35012 R7 2.41723 -0.00255 -0.00609 -0.01442 -0.02051 2.39672 R8 1.89116 0.02856 0.02479 0.09692 0.12171 2.01286 R9 2.45861 0.00326 0.01347 0.02523 0.03871 2.49731 R10 2.29548 0.01508 0.00776 0.02807 0.03584 2.33132 A1 2.28464 0.00335 0.00369 -0.01044 -0.00675 2.27789 A2 2.05210 0.00019 -0.00123 0.01889 0.01766 2.06976 A3 1.94644 -0.00354 -0.00246 -0.00845 -0.01091 1.93554 A4 2.29156 0.00859 -0.00249 0.00723 0.00474 2.29630 A5 2.04280 -0.00478 -0.00111 -0.01047 -0.01158 2.03122 A6 1.94883 -0.00381 0.00359 0.00325 0.00684 1.95567 A7 2.02301 -0.00791 -0.00019 -0.02446 -0.02465 1.99836 A8 2.06036 0.00842 -0.00395 0.02924 0.02529 2.08565 A9 2.19982 -0.00051 0.00414 -0.00478 -0.00064 2.19918 A10 2.08888 -0.01036 0.00713 -0.04330 -0.03617 2.05271 A11 2.03619 0.01359 -0.00403 0.04552 0.04149 2.07768 A12 2.15812 -0.00323 -0.00310 -0.00222 -0.00532 2.15280 A13 2.01998 -0.02734 0.00487 -0.18294 -0.17807 1.84191 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 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028559 0.000450 NO RMS Force 0.008148 0.000300 NO Maximum Displacement 0.410595 0.001800 NO RMS Displacement 0.082202 0.001200 NO Predicted change in Energy=-5.616862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052507 -0.000000 0.023399 2 6 0 0.069086 -0.000000 1.352871 3 6 0 1.228007 -0.000000 2.355125 4 8 0 0.877790 -0.000000 3.548426 5 8 0 2.422459 0.000000 1.928688 6 1 0 2.301473 0.000000 0.578165 7 1 0 -0.897858 -0.000000 1.847565 8 6 0 1.173502 0.000000 -0.958914 9 8 0 2.405915 0.000000 -0.481864 10 8 0 0.913098 0.000000 -2.164798 11 1 0 -0.907461 -0.000000 -0.484325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329575 0.000000 3 C 2.611272 1.532191 0.000000 4 O 3.620346 2.339757 1.243631 0.000000 5 O 3.040854 2.422794 1.268292 2.238203 0.000000 6 H 2.316379 2.362990 2.076034 3.293831 1.355931 7 H 2.056885 1.086142 2.185617 2.458832 3.321308 8 C 1.490493 2.562047 3.314487 4.517030 3.146131 9 O 2.407035 2.971030 3.071803 4.310267 2.410608 10 O 2.351346 3.617507 4.530880 5.713333 4.362889 11 H 1.085967 2.080609 3.552844 4.410239 4.112299 6 7 8 9 10 6 H 0.000000 7 H 3.441962 0.000000 8 C 1.906550 3.488102 0.000000 9 O 1.065161 4.042420 1.321522 0.000000 10 O 3.074318 4.402116 1.233680 2.249616 0.000000 11 H 3.380258 2.331910 2.134395 3.313378 2.477585 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788262 -1.032826 0.000000 2 6 0 0.535577 -1.156191 0.000000 3 6 0 1.654181 -0.109130 -0.000000 4 8 0 2.804020 -0.582930 -0.000000 5 8 0 1.355757 1.123554 -0.000000 6 1 0 0.000000 1.145305 -0.000000 7 1 0 0.925811 -2.169809 0.000000 8 6 0 -1.647205 0.185281 0.000000 9 8 0 -1.043160 1.360674 -0.000000 10 8 0 -2.873792 0.053172 0.000000 11 1 0 -1.394152 -1.934060 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5280809 1.3065589 1.0567877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1205063413 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.17D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.975803 0.000000 -0.000000 -0.218651 Ang= -25.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.375210564 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 -0.003094795 0.000000000 -0.011415629 2 6 0.001998236 -0.000000000 0.011808225 3 6 -0.012883422 -0.000000000 0.015523888 4 8 -0.000615553 0.000000000 -0.003637754 5 8 -0.002899288 0.000000000 -0.005739709 6 1 0.026652322 0.000000000 0.005472943 7 1 0.001144320 -0.000000000 0.001926813 8 6 0.009277596 0.000000000 -0.014825240 9 8 -0.021363208 -0.000000000 -0.011157702 10 8 0.002359436 -0.000000000 0.011388944 11 1 -0.000575642 -0.000000000 0.000655221 ------------------------------------------------------------------- Cartesian Forces: Max 0.026652322 RMS 0.008727103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054469056 RMS 0.017038493 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 8.67D-04 DEPred=-5.62D-03 R=-1.54D-01 Trust test=-1.54D-01 RLast= 2.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01837 0.01955 Eigenvalues --- 0.01977 0.02946 0.03584 0.15900 0.16045 Eigenvalues --- 0.18548 0.22422 0.24106 0.24989 0.27836 Eigenvalues --- 0.32383 0.33836 0.35243 0.35410 0.38371 Eigenvalues --- 0.50253 0.61717 0.63635 0.86688 0.94716 Eigenvalues --- 1.25452 1.43654 RFO step: Lambda=-2.53498630D-03 EMin= 8.80127972D-03 Quartic linear search produced a step of -0.51822. Iteration 1 RMS(Cart)= 0.06385476 RMS(Int)= 0.00262420 Iteration 2 RMS(Cart)= 0.00255344 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51253 0.01971 0.01118 0.00741 0.01859 2.53113 R2 2.81662 0.01874 0.01585 -0.00118 0.01466 2.83129 R3 2.05218 0.00020 -0.00081 0.00079 -0.00003 2.05215 R4 2.89542 -0.00838 -0.01652 0.00227 -0.01425 2.88117 R5 2.05251 -0.00014 0.00043 0.00036 0.00079 2.05330 R6 2.35012 -0.00332 -0.00444 0.00064 -0.00380 2.34632 R7 2.39672 -0.00080 0.01063 -0.00048 0.01015 2.40688 R8 2.01286 0.00283 -0.06307 0.04993 -0.01314 1.99972 R9 2.49731 0.00288 -0.02006 0.01001 -0.01005 2.48726 R10 2.33132 -0.01163 -0.01857 0.00671 -0.01186 2.31945 A1 2.27789 0.04099 0.00350 0.02298 0.02648 2.30437 A2 2.06976 -0.02136 -0.00915 -0.00199 -0.01115 2.05862 A3 1.93554 -0.01962 0.00565 -0.02099 -0.01534 1.92020 A4 2.29630 0.02048 -0.00246 0.00309 0.00063 2.29693 A5 2.03122 -0.00795 0.00600 0.00200 0.00800 2.03921 A6 1.95567 -0.01254 -0.00355 -0.00508 -0.00863 1.94704 A7 1.99836 0.00257 0.01277 -0.00439 0.00839 2.00675 A8 2.08565 -0.00893 -0.01311 -0.00925 -0.02235 2.06330 A9 2.19918 0.00636 0.00033 0.01363 0.01397 2.21314 A10 2.05271 0.04839 0.01874 0.02160 0.04034 2.09305 A11 2.07768 -0.02431 -0.02150 0.01029 -0.01121 2.06646 A12 2.15280 -0.02408 0.00276 -0.03189 -0.02913 2.12367 A13 1.84191 0.05447 0.09228 -0.02004 0.07224 1.91415 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 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.054469 0.000450 NO RMS Force 0.017038 0.000300 NO Maximum Displacement 0.281551 0.001800 NO RMS Displacement 0.064343 0.001200 NO Predicted change in Energy=-4.193096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057309 -0.000000 0.035160 2 6 0 0.053806 -0.000000 1.374569 3 6 0 1.191209 -0.000000 2.389890 4 8 0 0.832837 -0.000000 3.578666 5 8 0 2.387851 0.000000 1.953693 6 1 0 2.450464 0.000000 0.503821 7 1 0 -0.916993 -0.000000 1.862586 8 6 0 1.172811 0.000000 -0.965048 9 8 0 2.423193 0.000000 -0.554035 10 8 0 0.886674 0.000000 -2.158631 11 1 0 -0.900641 -0.000000 -0.476335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339414 0.000000 3 C 2.613519 1.524651 0.000000 4 O 3.627380 2.337719 1.241620 0.000000 5 O 3.018642 2.404819 1.273664 2.249135 0.000000 6 H 2.438613 2.549936 2.267814 3.474391 1.451223 7 H 2.070930 1.086559 2.173146 2.450885 3.306100 8 C 1.498252 2.593450 3.354988 4.556415 3.161546 9 O 2.438147 3.055080 3.191313 4.428143 2.507977 10 O 2.345328 3.630038 4.558704 5.737550 4.377756 11 H 1.085953 2.082502 3.548391 4.409987 4.088914 6 7 8 9 10 6 H 0.000000 7 H 3.631254 0.000000 8 C 1.946785 3.516076 0.000000 9 O 1.058208 4.122730 1.316202 0.000000 10 O 3.087733 4.407199 1.227402 2.221626 0.000000 11 H 3.491505 2.338978 2.130268 3.324742 2.454509 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.278662 -0.000000 2 6 0 1.144268 -0.582471 -0.000000 3 6 0 1.416547 0.917671 -0.000000 4 8 0 2.617577 1.232548 -0.000000 5 8 0 0.419843 1.710641 0.000000 6 1 0 -0.849498 1.007205 0.000000 7 1 0 2.067280 -1.155759 -0.000000 8 6 0 -1.435417 -0.849316 0.000000 9 8 0 -1.737553 0.431739 0.000000 10 8 0 -2.304110 -1.716432 0.000000 11 1 0 0.063779 -2.362741 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4881968 1.2804865 1.0382465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.0274589686 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.15D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.854250 -0.000000 -0.000000 -0.519863 Ang= -62.65 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.947255 0.000000 -0.000000 -0.320482 Ang= -37.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') 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) = -455.379208218 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.000118751 0.000000000 -0.001519017 2 6 0.001399323 -0.000000000 0.001764216 3 6 -0.002239964 0.000000000 0.000774255 4 8 0.000495343 0.000000000 -0.001386443 5 8 0.001164727 0.000000000 -0.006220459 6 1 0.001399792 -0.000000000 0.001665863 7 1 -0.000113499 0.000000000 -0.000108312 8 6 0.001787010 0.000000000 -0.006168144 9 8 -0.003114952 -0.000000000 0.007253672 10 8 -0.000491451 -0.000000000 0.003557056 11 1 -0.000167578 -0.000000000 0.000387312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007253672 RMS 0.002313444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019157360 RMS 0.006313252 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 DE= -3.13D-03 DEPred=-4.19D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.2426D-01 5.0933D-01 Trust test= 7.47D-01 RLast= 1.70D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01822 0.01963 Eigenvalues --- 0.01977 0.02946 0.03584 0.15928 0.16043 Eigenvalues --- 0.19471 0.22412 0.24401 0.25128 0.27247 Eigenvalues --- 0.32508 0.34153 0.35236 0.35266 0.35595 Eigenvalues --- 0.51882 0.60934 0.67311 0.92702 0.95317 Eigenvalues --- 1.23683 2.80120 RFO step: Lambda=-5.06294580D-04 EMin= 8.80127972D-03 Quartic linear search produced a step of -0.13568. Iteration 1 RMS(Cart)= 0.01481348 RMS(Int)= 0.00006825 Iteration 2 RMS(Cart)= 0.00008346 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53113 -0.00518 0.00041 0.00180 0.00221 2.53334 R2 2.83129 -0.00452 0.00216 -0.00237 -0.00021 2.83107 R3 2.05215 -0.00003 -0.00021 0.00004 -0.00017 2.05199 R4 2.88117 -0.00498 -0.00239 -0.00170 -0.00409 2.87709 R5 2.05330 0.00005 0.00001 0.00024 0.00024 2.05354 R6 2.34632 -0.00147 -0.00065 -0.00037 -0.00102 2.34530 R7 2.40688 0.00322 0.00141 -0.00055 0.00086 2.40773 R8 1.99972 0.00170 -0.01473 0.01540 0.00067 2.00039 R9 2.48726 0.00116 -0.00389 0.00208 -0.00181 2.48545 R10 2.31945 -0.00334 -0.00325 0.00243 -0.00082 2.31864 A1 2.30437 -0.01916 -0.00268 -0.00494 -0.00762 2.29675 A2 2.05862 0.00915 -0.00088 0.00230 0.00142 2.06004 A3 1.92020 0.01001 0.00356 0.00264 0.00620 1.92640 A4 2.29693 -0.01780 -0.00073 -0.00256 -0.00328 2.29365 A5 2.03921 0.00875 0.00049 0.00082 0.00131 2.04052 A6 1.94704 0.00905 0.00024 0.00174 0.00198 1.94902 A7 2.00675 0.00448 0.00221 -0.00180 0.00041 2.00716 A8 2.06330 -0.00880 -0.00040 -0.00262 -0.00302 2.06028 A9 2.21314 0.00431 -0.00181 0.00441 0.00261 2.21575 A10 2.09305 -0.01212 -0.00057 -0.01247 -0.01303 2.08002 A11 2.06646 0.00454 -0.00411 0.00784 0.00373 2.07020 A12 2.12367 0.00758 0.00467 0.00463 0.00930 2.13297 A13 1.91415 0.00271 0.01436 0.00470 0.01906 1.93321 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 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019157 0.000450 NO RMS Force 0.006313 0.000300 NO Maximum Displacement 0.044399 0.001800 NO RMS Displacement 0.014813 0.001200 NO Predicted change in Energy=-3.288709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052414 0.000000 0.031698 2 6 0 0.053093 0.000000 1.372281 3 6 0 1.195354 -0.000000 2.378865 4 8 0 0.845247 -0.000000 3.569538 5 8 0 2.388257 -0.000000 1.931251 6 1 0 2.443295 -0.000000 0.527316 7 1 0 -0.915649 0.000000 1.864650 8 6 0 1.172319 0.000000 -0.963406 9 8 0 2.414400 -0.000000 -0.530851 10 8 0 0.896113 0.000000 -2.158882 11 1 0 -0.906327 0.000000 -0.478124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340584 0.000000 3 C 2.610652 1.522488 0.000000 4 O 3.625589 2.335689 1.241079 0.000000 5 O 3.010726 2.401133 1.274117 2.250525 0.000000 6 H 2.441711 2.535159 2.232843 3.436403 1.405014 7 H 2.072887 1.086687 2.172729 2.450999 3.304577 8 C 1.498139 2.590000 3.342350 4.544728 3.139673 9 O 2.428053 3.032768 3.154761 4.390379 2.462242 10 O 2.347439 3.630399 4.547602 5.728645 4.353813 11 H 1.085865 2.084344 3.546752 4.410395 4.081591 6 7 8 9 10 6 H 0.000000 7 H 3.615379 0.000000 8 C 1.958987 3.515325 0.000000 9 O 1.058562 4.102152 1.315244 0.000000 10 O 3.099908 4.412628 1.226969 2.226135 0.000000 11 H 3.497268 2.342793 2.134542 3.321146 2.464496 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.284663 -0.000000 2 6 0 1.144347 -0.586355 -0.000000 3 6 0 1.409344 0.912894 0.000000 4 8 0 2.608257 1.233647 0.000000 5 8 0 0.406270 1.698526 0.000000 6 1 0 -0.821172 1.014822 0.000000 7 1 0 2.068969 -1.157286 -0.000000 8 6 0 -1.432574 -0.846312 -0.000000 9 8 0 -1.709683 0.439409 -0.000000 10 8 0 -2.309615 -1.704364 -0.000000 11 1 0 0.063663 -2.368660 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5113944 1.2907321 1.0458102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.8615209218 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.19D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000636 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379623131 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000645349 -0.000000000 -0.000395456 2 6 0.000472468 0.000000000 -0.000109632 3 6 -0.003667819 -0.000000000 0.000675086 4 8 0.001410601 0.000000000 -0.001194973 5 8 0.002194582 0.000000000 -0.001005457 6 1 0.000001029 -0.000000000 0.004569125 7 1 0.000045089 0.000000000 -0.000094940 8 6 0.003415799 0.000000000 -0.002410862 9 8 -0.002505910 -0.000000000 -0.003139357 10 8 -0.000405104 -0.000000000 0.002734471 11 1 -0.000315385 -0.000000000 0.000371994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004569125 RMS 0.001617555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986887 RMS 0.001843507 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 DE= -4.15D-04 DEPred=-3.29D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 7.1352D-01 8.4450D-02 Trust test= 1.26D+00 RLast= 2.81D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01826 0.01962 Eigenvalues --- 0.01975 0.02946 0.03584 0.15836 0.16043 Eigenvalues --- 0.19297 0.22394 0.23988 0.25533 0.26448 Eigenvalues --- 0.31854 0.32417 0.34551 0.35323 0.35479 Eigenvalues --- 0.52269 0.58548 0.64507 0.93186 0.96030 Eigenvalues --- 1.21579 2.34766 RFO step: Lambda=-1.27511613D-04 EMin= 8.80127972D-03 Quartic linear search produced a step of 0.27346. Iteration 1 RMS(Cart)= 0.00894189 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53334 -0.00173 0.00060 -0.00104 -0.00043 2.53290 R2 2.83107 -0.00079 -0.00006 0.00085 0.00079 2.83186 R3 2.05199 0.00010 -0.00005 0.00047 0.00042 2.05241 R4 2.87709 -0.00106 -0.00112 -0.00095 -0.00207 2.87502 R5 2.05354 -0.00008 0.00007 -0.00026 -0.00020 2.05334 R6 2.34530 -0.00154 -0.00028 -0.00152 -0.00180 2.34350 R7 2.40773 0.00241 0.00023 0.00313 0.00337 2.41110 R8 2.00039 0.00457 0.00018 0.01578 0.01596 2.01636 R9 2.48545 -0.00190 -0.00049 -0.00105 -0.00155 2.48390 R10 2.31864 -0.00257 -0.00022 -0.00031 -0.00053 2.31810 A1 2.29675 -0.00499 -0.00208 -0.00251 -0.00460 2.29215 A2 2.06004 0.00200 0.00039 -0.00146 -0.00107 2.05896 A3 1.92640 0.00298 0.00170 0.00397 0.00567 1.93207 A4 2.29365 -0.00393 -0.00090 -0.00033 -0.00123 2.29241 A5 2.04052 0.00190 0.00036 0.00009 0.00045 2.04097 A6 1.94902 0.00203 0.00054 0.00024 0.00078 1.94980 A7 2.00716 0.00173 0.00011 0.00341 0.00352 2.01068 A8 2.06028 -0.00107 -0.00083 0.00150 0.00068 2.06095 A9 2.21575 -0.00066 0.00071 -0.00491 -0.00420 2.21155 A10 2.08002 -0.00299 -0.00356 -0.00103 -0.00459 2.07542 A11 2.07020 0.00032 0.00102 -0.00162 -0.00060 2.06960 A12 2.13297 0.00266 0.00254 0.00265 0.00519 2.13816 A13 1.93321 -0.00025 0.00521 -0.00246 0.00275 1.93596 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 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.034505 0.001800 NO RMS Displacement 0.008954 0.001200 NO Predicted change in Energy=-8.751960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049895 -0.000000 0.029113 2 6 0 0.052691 -0.000000 1.369466 3 6 0 1.196953 -0.000000 2.372114 4 8 0 0.854656 -0.000000 3.564066 5 8 0 2.390566 0.000000 1.921326 6 1 0 2.435038 0.000000 0.545575 7 1 0 -0.914956 -0.000000 1.863751 8 6 0 1.173112 0.000000 -0.962886 9 8 0 2.411094 0.000000 -0.521166 10 8 0 0.899861 0.000000 -2.158752 11 1 0 -0.910392 -0.000000 -0.478271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340355 0.000000 3 C 2.608715 1.521394 0.000000 4 O 3.625401 2.336540 1.240128 0.000000 5 O 3.009852 2.402126 1.275900 2.248915 0.000000 6 H 2.440418 2.520788 2.206603 3.407183 1.376469 7 H 2.072881 1.086581 2.172233 2.454098 3.306023 8 C 1.498558 2.587510 3.335085 4.538139 3.130634 9 O 2.424472 3.022673 3.137707 4.371684 2.442578 10 O 2.347168 3.628501 4.540596 5.722997 4.343873 11 H 1.086089 2.083664 3.544798 4.410882 4.080978 6 7 8 9 10 6 H 0.000000 7 H 3.600007 0.000000 8 C 1.966701 3.514243 0.000000 9 O 1.067010 4.092730 1.314426 0.000000 10 O 3.109687 4.412946 1.226687 2.228343 0.000000 11 H 3.498594 2.342026 2.139121 3.321762 2.470027 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145272 -0.590399 0.000000 2 6 0 0.000000 -1.286750 0.000000 3 6 0 1.452142 -0.832961 0.000000 4 8 0 2.290874 -1.746441 0.000000 5 8 0 1.689693 0.420630 -0.000000 6 1 0 0.538854 1.175771 -0.000000 7 1 0 -0.082634 -2.370184 0.000000 8 6 0 -1.406271 0.885256 -0.000000 9 8 0 -0.383952 1.711438 -0.000000 10 8 0 -2.569234 1.275487 -0.000000 11 1 0 -2.078863 -1.145375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5168658 1.2960106 1.0494710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.2383748695 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.21D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.853770 0.000000 0.000000 0.520651 Ang= 62.75 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379746187 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000761162 -0.000000000 -0.000224747 2 6 0.000286988 0.000000000 0.000000588 3 6 -0.002974301 -0.000000000 0.000830738 4 8 0.000996812 0.000000000 -0.000938006 5 8 0.001468289 0.000000000 0.000388426 6 1 0.000497366 -0.000000000 0.004096985 7 1 0.000084041 0.000000000 0.000065330 8 6 0.004336908 0.000000000 -0.001025877 9 8 -0.003348403 -0.000000000 -0.005110659 10 8 -0.000524393 -0.000000000 0.001703954 11 1 -0.000062145 -0.000000000 0.000213269 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110659 RMS 0.001668720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107405 RMS 0.001106219 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 DE= -1.23D-04 DEPred=-8.75D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 7.1352D-01 6.1528D-02 Trust test= 1.41D+00 RLast= 2.05D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01831 0.01962 Eigenvalues --- 0.01973 0.02946 0.03584 0.12002 0.16048 Eigenvalues --- 0.16415 0.19517 0.22601 0.24641 0.25602 Eigenvalues --- 0.29179 0.32262 0.34653 0.35327 0.35522 Eigenvalues --- 0.50670 0.56070 0.63205 0.90179 0.93162 Eigenvalues --- 1.18541 3.32126 RFO step: Lambda=-1.01106093D-04 EMin= 8.80127972D-03 Quartic linear search produced a step of 0.76099. Iteration 1 RMS(Cart)= 0.00819614 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53290 0.00035 -0.00033 0.00078 0.00045 2.53335 R2 2.83186 0.00094 0.00060 0.00213 0.00273 2.83460 R3 2.05241 -0.00004 0.00032 -0.00026 0.00006 2.05247 R4 2.87502 -0.00020 -0.00157 -0.00262 -0.00419 2.87083 R5 2.05334 -0.00005 -0.00015 0.00002 -0.00013 2.05321 R6 2.34350 -0.00118 -0.00137 -0.00179 -0.00316 2.34034 R7 2.41110 0.00124 0.00256 0.00318 0.00574 2.41685 R8 2.01636 0.00411 0.01215 0.01583 0.02798 2.04434 R9 2.48390 -0.00303 -0.00118 -0.00408 -0.00526 2.47865 R10 2.31810 -0.00154 -0.00040 -0.00045 -0.00086 2.31725 A1 2.29215 0.00133 -0.00350 0.00038 -0.00312 2.28903 A2 2.05896 -0.00089 -0.00082 -0.00136 -0.00218 2.05679 A3 1.93207 -0.00044 0.00431 0.00099 0.00530 1.93737 A4 2.29241 0.00131 -0.00094 0.00079 -0.00015 2.29227 A5 2.04097 -0.00056 0.00034 0.00059 0.00094 2.04191 A6 1.94980 -0.00075 0.00059 -0.00138 -0.00079 1.94901 A7 2.01068 0.00038 0.00268 0.00229 0.00498 2.01566 A8 2.06095 0.00087 0.00051 0.00048 0.00100 2.06195 A9 2.21155 -0.00125 -0.00319 -0.00278 -0.00597 2.20558 A10 2.07542 0.00123 -0.00350 -0.00126 -0.00475 2.07067 A11 2.06960 -0.00165 -0.00045 -0.00305 -0.00350 2.06609 A12 2.13816 0.00042 0.00395 0.00430 0.00826 2.14642 A13 1.93596 0.00082 0.00210 0.00418 0.00627 1.94224 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 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.038833 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy=-8.260479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048480 -0.000000 0.026189 2 6 0 0.052797 -0.000000 1.366776 3 6 0 1.196676 -0.000000 2.366496 4 8 0 0.862297 -0.000000 3.558958 5 8 0 2.393003 0.000000 1.914290 6 1 0 2.430887 0.000000 0.566124 7 1 0 -0.913765 -0.000000 1.863032 8 6 0 1.174751 0.000000 -0.964531 9 8 0 2.407114 0.000000 -0.515432 10 8 0 0.899788 0.000000 -2.159540 11 1 0 -0.913510 -0.000000 -0.478025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340593 0.000000 3 C 2.606797 1.519177 0.000000 4 O 3.625293 2.336868 1.238457 0.000000 5 O 3.010268 2.403401 1.278940 2.246774 0.000000 6 H 2.442826 2.509254 2.182800 3.378983 1.348698 7 H 2.073622 1.086514 2.169663 2.455720 3.307165 8 C 1.500004 2.587232 3.331099 4.534267 3.125980 9 O 2.420023 3.014219 3.125807 4.357421 2.429763 10 O 2.345663 3.626609 4.535762 5.718620 4.338868 11 H 1.086120 2.082556 3.541777 4.410297 4.081200 6 7 8 9 10 6 H 0.000000 7 H 3.587293 0.000000 8 C 1.980098 3.515254 0.000000 9 O 1.081818 4.084769 1.311644 0.000000 10 O 3.126262 4.412489 1.226234 2.230498 0.000000 11 H 3.503604 2.341058 2.144183 3.320835 2.472961 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779085 -1.029205 -0.000000 2 6 0 0.555009 -1.161051 -0.000000 3 6 0 1.665725 -0.124610 -0.000000 4 8 0 2.818065 -0.578359 -0.000000 5 8 0 1.337348 1.111455 0.000000 6 1 0 -0.000000 1.286054 0.000000 7 1 0 0.950543 -2.173012 -0.000000 8 6 0 -1.650307 0.191854 0.000000 9 8 0 -1.078379 1.372239 0.000000 10 8 0 -2.867061 0.039669 0.000000 11 1 0 -1.378386 -1.935016 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5228503 1.2995573 1.0520129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.5143384701 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.22D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.975091 -0.000000 -0.000000 -0.221807 Ang= -25.63 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379862034 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000718618 -0.000000000 0.000464500 2 6 -0.000104592 0.000000000 -0.000424751 3 6 -0.001141925 -0.000000000 0.000207279 4 8 0.000355690 0.000000000 -0.000095117 5 8 0.000433355 -0.000000000 0.000798548 6 1 0.000276892 -0.000000000 0.002542403 7 1 0.000068823 -0.000000000 0.000101363 8 6 0.003600222 0.000000000 0.001231264 9 8 -0.002541489 0.000000000 -0.004827330 10 8 -0.000310164 -0.000000000 0.000014219 11 1 0.000081804 0.000000000 -0.000012378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004827330 RMS 0.001280745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216117 RMS 0.001253613 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 DE= -1.16D-04 DEPred=-8.26D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 7.1352D-01 1.0073D-01 Trust test= 1.40D+00 RLast= 3.36D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01840 0.01963 Eigenvalues --- 0.01969 0.02946 0.03584 0.07454 0.16035 Eigenvalues --- 0.16089 0.19865 0.22661 0.24382 0.25619 Eigenvalues --- 0.29415 0.32007 0.34710 0.35339 0.35529 Eigenvalues --- 0.49309 0.55998 0.63170 0.82302 0.93643 Eigenvalues --- 1.16716 2.59394 RFO step: Lambda=-4.55253930D-05 EMin= 8.80127972D-03 Quartic linear search produced a step of 0.61871. Iteration 1 RMS(Cart)= 0.00398282 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.51D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53335 0.00059 0.00028 -0.00018 0.00010 2.53346 R2 2.83460 0.00145 0.00169 0.00209 0.00379 2.83838 R3 2.05247 -0.00007 0.00004 -0.00016 -0.00012 2.05234 R4 2.87083 0.00034 -0.00259 -0.00050 -0.00309 2.86774 R5 2.05321 -0.00002 -0.00008 0.00003 -0.00005 2.05317 R6 2.34034 -0.00019 -0.00195 -0.00016 -0.00211 2.33823 R7 2.41685 0.00012 0.00355 0.00067 0.00422 2.42107 R8 2.04434 0.00255 0.01731 0.00611 0.02343 2.06777 R9 2.47865 -0.00291 -0.00325 -0.00348 -0.00673 2.47192 R10 2.31725 0.00006 -0.00053 0.00048 -0.00005 2.31720 A1 2.28903 0.00322 -0.00193 0.00128 -0.00065 2.28838 A2 2.05679 -0.00156 -0.00135 0.00005 -0.00130 2.05549 A3 1.93737 -0.00166 0.00328 -0.00133 0.00195 1.93932 A4 2.29227 0.00262 -0.00009 -0.00018 -0.00027 2.29199 A5 2.04191 -0.00118 0.00058 0.00066 0.00124 2.04315 A6 1.94901 -0.00144 -0.00049 -0.00048 -0.00097 1.94805 A7 2.01566 -0.00023 0.00308 0.00093 0.00400 2.01966 A8 2.06195 0.00120 0.00062 0.00004 0.00065 2.06260 A9 2.20558 -0.00097 -0.00369 -0.00096 -0.00466 2.20092 A10 2.07067 0.00281 -0.00294 0.00290 -0.00004 2.07064 A11 2.06609 -0.00176 -0.00217 -0.00213 -0.00430 2.06179 A12 2.14642 -0.00105 0.00511 -0.00077 0.00434 2.15075 A13 1.94224 0.00045 0.00388 -0.00138 0.00250 1.94473 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 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.020675 0.001800 NO RMS Displacement 0.003982 0.001200 NO Predicted change in Energy=-4.855806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048268 -0.000000 0.025191 2 6 0 0.052275 -0.000000 1.365832 3 6 0 1.194964 -0.000000 2.364431 4 8 0 0.865707 -0.000000 3.557157 5 8 0 2.393659 0.000000 1.912168 6 1 0 2.431293 0.000000 0.577065 7 1 0 -0.913763 -0.000000 1.863053 8 6 0 1.176918 0.000000 -0.965857 9 8 0 2.405523 0.000000 -0.516847 10 8 0 0.897878 0.000000 -2.159893 11 1 0 -0.914203 -0.000000 -0.477963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340647 0.000000 3 C 2.605179 1.517543 0.000000 4 O 3.625326 2.337429 1.237338 0.000000 5 O 3.010239 2.404280 1.281176 2.245133 0.000000 6 H 2.446094 2.506368 2.173289 3.366304 1.335633 7 H 2.074425 1.086489 2.167513 2.456930 3.307787 8 C 1.502008 2.588744 3.330337 4.533708 3.124658 9 O 2.418771 3.013678 3.125254 4.355289 2.429044 10 O 2.344446 3.625711 4.534067 5.717140 4.338091 11 H 1.086054 2.081744 3.539462 4.410246 4.081014 6 7 8 9 10 6 H 0.000000 7 H 3.583737 0.000000 8 C 1.988483 3.517624 0.000000 9 O 1.094216 4.084309 1.308082 0.000000 10 O 3.137244 4.412044 1.226207 2.229931 0.000000 11 H 3.507909 2.341016 2.147283 3.319953 2.472352 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769303 -1.036725 -0.000000 2 6 0 0.565994 -1.156379 0.000000 3 6 0 1.665724 -0.110659 0.000000 4 8 0 2.823000 -0.548515 0.000000 5 8 0 1.325942 1.124638 0.000000 6 1 0 0.000000 1.285245 -0.000000 7 1 0 0.972000 -2.164158 0.000000 8 6 0 -1.652034 0.178517 -0.000000 9 8 0 -1.091627 1.360474 -0.000000 10 8 0 -2.866716 0.010789 -0.000000 11 1 0 -1.359079 -1.948689 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5246255 1.3002051 1.0525018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.5753085193 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.22D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.000000 -0.000000 -0.004905 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379921527 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000308179 -0.000000000 0.000702454 2 6 -0.000294107 0.000000000 -0.000564428 3 6 0.000345760 0.000000000 -0.000321641 4 8 -0.000153415 -0.000000000 0.000425679 5 8 -0.000138442 0.000000000 -0.000117299 6 1 -0.000102095 -0.000000000 0.001192179 7 1 0.000017509 -0.000000000 0.000051724 8 6 0.001465672 -0.000000000 0.001879648 9 8 -0.000709853 0.000000000 -0.002043085 10 8 -0.000258158 0.000000000 -0.001053235 11 1 0.000135307 0.000000000 -0.000151998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043085 RMS 0.000662081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188215 RMS 0.000383790 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 10 DE= -5.95D-05 DEPred=-4.86D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 7.1352D-01 8.1086D-02 Trust test= 1.23D+00 RLast= 2.70D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.00894 0.00894 0.01846 0.01964 Eigenvalues --- 0.01968 0.02946 0.03584 0.04168 0.16057 Eigenvalues --- 0.16128 0.21243 0.22812 0.24762 0.25584 Eigenvalues --- 0.29196 0.32242 0.34722 0.35338 0.35541 Eigenvalues --- 0.48578 0.55292 0.64414 0.75089 0.94561 Eigenvalues --- 1.19994 2.57845 RFO step: Lambda=-4.05117327D-05 EMin= 8.80127972D-03 Quartic linear search produced a step of 0.81132. Iteration 1 RMS(Cart)= 0.00911853 RMS(Int)= 0.00001553 Iteration 2 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53346 -0.00053 0.00008 -0.00111 -0.00103 2.53242 R2 2.83838 0.00031 0.00307 0.00126 0.00433 2.84271 R3 2.05234 -0.00005 -0.00010 -0.00001 -0.00011 2.05223 R4 2.86774 0.00003 -0.00251 -0.00097 -0.00348 2.86427 R5 2.05317 0.00001 -0.00004 -0.00001 -0.00005 2.05312 R6 2.33823 0.00045 -0.00172 -0.00002 -0.00173 2.33650 R7 2.42107 -0.00009 0.00343 0.00076 0.00419 2.42526 R8 2.06777 0.00119 0.01901 0.01972 0.03873 2.10650 R9 2.47192 -0.00106 -0.00546 -0.00130 -0.00676 2.46516 R10 2.31720 0.00108 -0.00004 0.00308 0.00304 2.32023 A1 2.28838 0.00012 -0.00053 -0.00135 -0.00188 2.28650 A2 2.05549 0.00014 -0.00106 0.00149 0.00043 2.05592 A3 1.93932 -0.00026 0.00158 -0.00014 0.00145 1.94077 A4 2.29199 -0.00034 -0.00022 -0.00352 -0.00374 2.28826 A5 2.04315 0.00023 0.00101 0.00228 0.00329 2.04644 A6 1.94805 0.00011 -0.00079 0.00123 0.00045 1.94849 A7 2.01966 0.00008 0.00325 0.00157 0.00482 2.02448 A8 2.06260 -0.00023 0.00053 -0.00196 -0.00143 2.06117 A9 2.20092 0.00015 -0.00378 0.00038 -0.00339 2.19753 A10 2.07064 0.00069 -0.00003 0.00003 0.00000 2.07064 A11 2.06179 -0.00036 -0.00349 -0.00093 -0.00442 2.05738 A12 2.15075 -0.00033 0.00352 0.00089 0.00441 2.15517 A13 1.94473 -0.00027 0.00203 -0.00154 0.00049 1.94522 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 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.043317 0.001800 NO RMS Displacement 0.009122 0.001200 NO Predicted change in Energy=-2.011527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046810 0.000000 0.024422 2 6 0 0.049979 -0.000000 1.364518 3 6 0 1.194381 -0.000000 2.358350 4 8 0 0.874834 -0.000000 3.552765 5 8 0 2.393079 -0.000000 1.899858 6 1 0 2.427801 0.000000 0.599987 7 1 0 -0.914706 -0.000000 1.864300 8 6 0 1.179662 0.000000 -0.965308 9 8 0 2.403785 0.000000 -0.514465 10 8 0 0.897968 0.000000 -2.160371 11 1 0 -0.915075 0.000000 -0.479721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340100 0.000000 3 C 2.600797 1.515704 0.000000 4 O 3.624201 2.338549 1.236421 0.000000 5 O 3.003705 2.403478 1.283391 2.244364 0.000000 6 H 2.449570 2.497708 2.147828 3.336256 1.300334 7 H 2.075973 1.086462 2.166180 2.460360 3.307977 8 C 1.504300 2.589261 3.323691 4.528345 3.111520 9 O 2.417795 3.011807 3.117006 4.345119 2.414347 10 O 2.344736 3.625456 4.528433 5.713183 4.326756 11 H 1.085994 2.081477 3.536164 4.411884 4.075080 6 7 8 9 10 6 H 0.000000 7 H 3.573631 0.000000 8 C 2.001999 3.520378 0.000000 9 O 1.114712 4.083003 1.304506 0.000000 10 O 3.155941 4.414042 1.227814 2.230805 0.000000 11 H 3.512918 2.344020 2.150284 3.319042 2.472188 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747560 -1.053720 0.000000 2 6 0 0.589204 -1.148224 0.000000 3 6 0 1.663797 -0.079295 0.000000 4 8 0 2.831747 -0.485040 0.000000 5 8 0 1.293883 1.149630 -0.000000 6 1 0 0.000000 1.278993 -0.000000 7 1 0 1.017351 -2.146768 0.000000 8 6 0 -1.652096 0.148250 -0.000000 9 8 0 -1.113240 1.336261 -0.000000 10 8 0 -2.864511 -0.045599 -0.000000 11 1 0 -1.320463 -1.976306 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5293818 1.3042342 1.0553137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.8547145100 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000000 -0.000000 -0.010168 Ang= -1.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379941973 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000047730 -0.000000000 0.000129929 2 6 -0.000315021 0.000000000 -0.000181486 3 6 -0.000195841 0.000000000 -0.000320209 4 8 0.000152181 -0.000000000 0.000138730 5 8 0.000334851 -0.000000000 0.001120747 6 1 -0.000133759 -0.000000000 0.000097307 7 1 0.000023084 0.000000000 0.000007530 8 6 0.000986534 -0.000000000 0.000842286 9 8 -0.000556397 0.000000000 -0.001178766 10 8 -0.000428253 0.000000000 -0.000501762 11 1 0.000084891 0.000000000 -0.000154306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178766 RMS 0.000411159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668507 RMS 0.000916461 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 10 11 DE= -2.04D-05 DEPred=-2.01D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 7.1352D-01 1.2421D-01 Trust test= 1.02D+00 RLast= 4.14D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00880 0.00894 0.00894 0.01853 0.01966 Eigenvalues --- 0.01967 0.02643 0.02946 0.03584 0.15995 Eigenvalues --- 0.16123 0.20133 0.22776 0.23559 0.25040 Eigenvalues --- 0.28983 0.31989 0.35051 0.35393 0.35969 Eigenvalues --- 0.47109 0.52816 0.63788 0.67396 0.94172 Eigenvalues --- 1.17543 2.70038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.05447978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15189 -0.15189 Iteration 1 RMS(Cart)= 0.00227648 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53242 0.00077 -0.00016 0.00011 -0.00005 2.53237 R2 2.84271 0.00039 0.00066 0.00024 0.00089 2.84361 R3 2.05223 -0.00000 -0.00002 -0.00009 -0.00011 2.05213 R4 2.86427 0.00084 -0.00053 0.00044 -0.00009 2.86418 R5 2.05312 -0.00002 -0.00001 -0.00002 -0.00003 2.05309 R6 2.33650 0.00009 -0.00026 -0.00021 -0.00047 2.33603 R7 2.42526 -0.00009 0.00064 0.00110 0.00174 2.42700 R8 2.10650 0.00009 0.00588 -0.00103 0.00485 2.11135 R9 2.46516 -0.00102 -0.00103 -0.00266 -0.00369 2.46147 R10 2.32023 0.00059 0.00046 -0.00044 0.00003 2.32026 A1 2.28650 0.00267 -0.00029 0.00103 0.00075 2.28725 A2 2.05592 -0.00116 0.00007 0.00026 0.00032 2.05624 A3 1.94077 -0.00151 0.00022 -0.00129 -0.00107 1.93969 A4 2.28826 0.00257 -0.00057 0.00127 0.00070 2.28896 A5 2.04644 -0.00126 0.00050 -0.00037 0.00013 2.04657 A6 1.94849 -0.00130 0.00007 -0.00090 -0.00084 1.94766 A7 2.02448 -0.00065 0.00073 0.00020 0.00094 2.02542 A8 2.06117 0.00174 -0.00022 0.00266 0.00244 2.06361 A9 2.19753 -0.00109 -0.00052 -0.00286 -0.00337 2.19416 A10 2.07064 0.00132 0.00000 0.00030 0.00030 2.07094 A11 2.05738 -0.00101 -0.00067 -0.00267 -0.00335 2.05403 A12 2.15517 -0.00031 0.00067 0.00238 0.00305 2.15822 A13 1.94522 -0.00029 0.00007 -0.00063 -0.00056 1.94467 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 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.008907 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-1.027317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047768 0.000000 0.024069 2 6 0 0.050435 -0.000000 1.364141 3 6 0 1.193733 -0.000000 2.359174 4 8 0 0.874084 -0.000000 3.553305 5 8 0 2.394896 -0.000000 1.904572 6 1 0 2.427399 0.000000 0.599971 7 1 0 -0.914357 -0.000000 1.863684 8 6 0 1.180607 0.000000 -0.966395 9 8 0 2.403202 0.000000 -0.517047 10 8 0 0.894468 0.000000 -2.160416 11 1 0 -0.913715 0.000000 -0.480720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340075 0.000000 3 C 2.601145 1.515659 0.000000 4 O 3.624680 2.338982 1.236173 0.000000 5 O 3.007540 2.405943 1.284311 2.243031 0.000000 6 H 2.448327 2.496780 2.148657 3.336910 1.305005 7 H 2.076022 1.086447 2.165538 2.460354 3.309505 8 C 1.504774 2.590113 3.325596 4.530082 3.117202 9 O 2.416790 3.012371 3.120171 4.348099 2.421633 10 O 2.342834 3.624209 4.529487 5.713757 4.333060 11 H 1.085938 2.081609 3.536430 4.412435 4.078789 6 7 8 9 10 6 H 0.000000 7 H 3.572716 0.000000 8 C 2.001998 3.521111 0.000000 9 O 1.117281 4.083390 1.302556 0.000000 10 O 3.157470 4.411941 1.227828 2.230906 0.000000 11 H 3.511544 2.344404 2.149899 3.317116 2.467976 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748264 -1.052360 -0.000000 2 6 0 0.588420 -1.147631 -0.000000 3 6 0 1.664344 -0.080106 -0.000000 4 8 0 2.831922 -0.486167 -0.000000 5 8 0 1.298737 1.151067 -0.000000 6 1 0 -0.000000 1.278822 0.000000 7 1 0 1.016121 -2.146350 -0.000000 8 6 0 -1.653293 0.149833 0.000000 9 8 0 -1.115800 1.336321 0.000000 10 8 0 -2.865032 -0.048284 0.000000 11 1 0 -1.321967 -1.974382 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5268953 1.3028524 1.0543184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7573683635 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379942288 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000145463 -0.000000000 0.000246695 2 6 -0.000162190 0.000000000 -0.000113180 3 6 0.000942873 0.000000000 -0.000120374 4 8 -0.000396193 -0.000000000 0.000327718 5 8 -0.000612568 0.000000000 -0.000897433 6 1 0.000170947 0.000000000 -0.000047455 7 1 0.000011894 0.000000000 -0.000001168 8 6 -0.001233067 -0.000000000 0.000840999 9 8 0.000948905 -0.000000000 0.000737260 10 8 0.000151540 0.000000000 -0.000880963 11 1 0.000032395 0.000000000 -0.000092099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233067 RMS 0.000459959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171644 RMS 0.000728862 Search for a local minimum. Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 10 11 12 DE= -3.16D-07 DEPred=-1.03D-05 R= 3.07D-02 Trust test= 3.07D-02 RLast= 9.13D-03 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00880 0.00894 0.00894 0.01745 0.01857 Eigenvalues --- 0.01966 0.01968 0.02946 0.03584 0.15980 Eigenvalues --- 0.16081 0.21015 0.22824 0.24515 0.25453 Eigenvalues --- 0.28611 0.32090 0.35112 0.35398 0.36287 Eigenvalues --- 0.44480 0.54289 0.63103 0.78059 0.93918 Eigenvalues --- 1.17457 3.33812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.15964141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43528 0.53463 0.03009 Iteration 1 RMS(Cart)= 0.00108950 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.62D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53237 -0.00080 0.00006 -0.00019 -0.00013 2.53224 R2 2.84361 -0.00040 -0.00064 -0.00041 -0.00105 2.84256 R3 2.05213 0.00001 0.00006 0.00002 0.00008 2.05221 R4 2.86418 -0.00050 0.00015 0.00050 0.00065 2.86483 R5 2.05309 -0.00001 0.00002 -0.00004 -0.00002 2.05307 R6 2.33603 0.00042 0.00032 0.00031 0.00063 2.33666 R7 2.42700 -0.00025 -0.00111 -0.00032 -0.00143 2.42557 R8 2.11135 -0.00004 -0.00391 0.00019 -0.00372 2.10764 R9 2.46147 0.00129 0.00228 0.00031 0.00260 2.46407 R10 2.32026 0.00082 -0.00011 0.00068 0.00057 2.32083 A1 2.28725 -0.00176 -0.00037 0.00051 0.00014 2.28740 A2 2.05624 0.00098 -0.00020 0.00065 0.00045 2.05669 A3 1.93969 0.00078 0.00056 -0.00116 -0.00060 1.93910 A4 2.28896 -0.00217 -0.00028 -0.00040 -0.00068 2.28828 A5 2.04657 0.00109 -0.00017 0.00022 0.00005 2.04662 A6 1.94766 0.00108 0.00046 0.00018 0.00064 1.94829 A7 2.02542 0.00039 -0.00067 -0.00037 -0.00104 2.02437 A8 2.06361 -0.00148 -0.00133 0.00022 -0.00112 2.06250 A9 2.19416 0.00109 0.00201 0.00015 0.00216 2.19632 A10 2.07094 -0.00045 -0.00017 0.00069 0.00052 2.07146 A11 2.05403 0.00063 0.00202 -0.00028 0.00174 2.05578 A12 2.15822 -0.00018 -0.00185 -0.00041 -0.00226 2.15595 A13 1.94467 0.00036 0.00030 -0.00057 -0.00027 1.94439 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 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.003312 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-5.787967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047455 0.000000 0.024596 2 6 0 0.049988 -0.000000 1.364599 3 6 0 1.194127 -0.000000 2.359193 4 8 0 0.873841 -0.000000 3.553498 5 8 0 2.393808 -0.000000 1.902819 6 1 0 2.428451 0.000000 0.598622 7 1 0 -0.914821 -0.000000 1.864085 8 6 0 1.179834 0.000000 -0.965554 9 8 0 2.403972 0.000000 -0.516424 10 8 0 0.895653 0.000000 -2.160354 11 1 0 -0.913788 0.000000 -0.480743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340006 0.000000 3 C 2.601000 1.516005 0.000000 4 O 3.624370 2.338805 1.236506 0.000000 5 O 3.005511 2.404823 1.283554 2.243890 0.000000 6 H 2.449214 2.498761 2.150155 3.338878 1.304658 7 H 2.075981 1.086436 2.166286 2.460371 3.308856 8 C 1.504220 2.589627 3.324778 4.529400 3.114691 9 O 2.417825 3.013219 3.119760 4.348053 2.419265 10 O 2.343810 3.624975 4.529392 5.713893 4.330571 11 H 1.085981 2.081862 3.536741 4.412563 4.076955 6 7 8 9 10 6 H 0.000000 7 H 3.574754 0.000000 8 C 2.001423 3.520574 0.000000 9 O 1.115314 4.084264 1.303930 0.000000 10 O 3.156171 4.412927 1.228130 2.231039 0.000000 11 H 3.512206 2.344828 2.149022 3.317953 2.468840 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748897 -1.051912 0.000000 2 6 0 0.587609 -1.148691 -0.000000 3 6 0 1.664257 -0.081405 -0.000000 4 8 0 2.831542 -0.489318 -0.000000 5 8 0 1.298044 1.148798 -0.000000 6 1 0 -0.000000 1.279997 0.000000 7 1 0 1.014221 -2.147863 -0.000000 8 6 0 -1.652407 0.150730 0.000000 9 8 0 -1.113794 1.338219 0.000000 10 8 0 -2.864981 -0.044125 0.000000 11 1 0 -1.324082 -1.973063 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5266338 1.3032279 1.0545548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7671560328 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000555 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379948355 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000020328 -0.000000000 0.000054990 2 6 -0.000086754 0.000000000 -0.000060903 3 6 0.000073745 0.000000000 -0.000085462 4 8 -0.000025040 -0.000000000 0.000069092 5 8 -0.000004823 0.000000000 -0.000012113 6 1 -0.000055676 0.000000000 -0.000076489 7 1 0.000016585 -0.000000000 0.000007179 8 6 0.000113752 -0.000000000 0.000375595 9 8 -0.000028971 0.000000000 -0.000022375 10 8 -0.000046903 0.000000000 -0.000205456 11 1 0.000023759 0.000000000 -0.000044057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375595 RMS 0.000086082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211226 RMS 0.000060122 Search for a local minimum. Step number 13 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 10 11 12 13 DE= -6.07D-06 DEPred=-5.79D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-03 DXNew= 3.5676D-01 1.9403D-02 Trust test= 1.05D+00 RLast= 6.47D-03 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00880 0.00894 0.00894 0.01854 0.01966 Eigenvalues --- 0.01969 0.02823 0.02946 0.03584 0.14162 Eigenvalues --- 0.16007 0.19006 0.22839 0.23425 0.25556 Eigenvalues --- 0.28737 0.31664 0.35140 0.35398 0.36561 Eigenvalues --- 0.44736 0.54847 0.61624 0.77611 0.91416 Eigenvalues --- 1.09910 2.89525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-3.27706115D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31551 -0.13692 -0.21347 0.03487 Iteration 1 RMS(Cart)= 0.00040008 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.45D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53224 -0.00008 -0.00001 -0.00003 -0.00004 2.53220 R2 2.84256 -0.00006 -0.00032 0.00004 -0.00028 2.84229 R3 2.05221 -0.00000 0.00001 -0.00001 -0.00000 2.05220 R4 2.86483 0.00002 0.00031 -0.00010 0.00022 2.86505 R5 2.05307 -0.00001 -0.00001 -0.00003 -0.00004 2.05303 R6 2.33666 0.00007 0.00018 0.00002 0.00019 2.33685 R7 2.42557 0.00000 -0.00029 0.00003 -0.00026 2.42531 R8 2.10764 -0.00008 -0.00166 -0.00017 -0.00182 2.10581 R9 2.46407 -0.00012 0.00040 -0.00039 0.00001 2.46408 R10 2.32083 0.00021 0.00008 0.00005 0.00013 2.32096 A1 2.28740 -0.00007 0.00024 -0.00017 0.00007 2.28747 A2 2.05669 0.00009 0.00019 0.00018 0.00037 2.05706 A3 1.93910 -0.00001 -0.00043 -0.00001 -0.00044 1.93866 A4 2.28828 -0.00013 0.00004 -0.00027 -0.00023 2.28805 A5 2.04662 0.00008 -0.00008 0.00027 0.00019 2.04681 A6 1.94829 0.00005 0.00004 -0.00000 0.00003 1.94833 A7 2.02437 0.00000 -0.00033 0.00007 -0.00026 2.02411 A8 2.06250 -0.00002 0.00013 -0.00010 0.00003 2.06253 A9 2.19632 0.00001 0.00020 0.00004 0.00023 2.19655 A10 2.07146 0.00003 0.00022 0.00016 0.00038 2.07184 A11 2.05578 -0.00002 0.00011 -0.00012 -0.00001 2.05577 A12 2.15595 -0.00002 -0.00032 -0.00005 -0.00037 2.15558 A13 1.94439 -0.00011 -0.00020 -0.00039 -0.00059 1.94380 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 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.493422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047511 0.000000 0.024758 2 6 0 0.049864 -0.000000 1.364740 3 6 0 1.194183 -0.000000 2.359301 4 8 0 0.873667 -0.000000 3.553649 5 8 0 2.393708 -0.000000 1.902901 6 1 0 2.428285 0.000000 0.597601 7 1 0 -0.914897 -0.000000 1.864274 8 6 0 1.179840 0.000000 -0.965227 9 8 0 2.404128 0.000000 -0.516487 10 8 0 0.895705 0.000000 -2.160110 11 1 0 -0.913476 0.000000 -0.481064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339984 0.000000 3 C 2.600952 1.516120 0.000000 4 O 3.624308 2.338798 1.236607 0.000000 5 O 3.005339 2.404833 1.283417 2.243990 0.000000 6 H 2.448721 2.499078 2.150953 3.339919 1.305759 7 H 2.076066 1.086415 2.166396 2.460274 3.308830 8 C 1.504074 2.589515 3.324559 4.529236 3.114424 9 O 2.417972 3.013564 3.119956 4.348369 2.419410 10 O 2.343732 3.624916 4.529257 5.713802 4.330367 11 H 1.085980 2.082070 3.536934 4.412798 4.076856 6 7 8 9 10 6 H 0.000000 7 H 3.575098 0.000000 8 C 2.000261 3.520511 0.000000 9 O 1.114349 4.084599 1.303936 0.000000 10 O 3.154960 4.412929 1.228201 2.230883 0.000000 11 H 3.511536 2.345338 2.148578 3.317793 2.468265 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749780 -1.051183 0.000000 2 6 0 0.586604 -1.149332 0.000000 3 6 0 1.664186 -0.082824 -0.000000 4 8 0 2.831132 -0.492011 -0.000000 5 8 0 1.299031 1.147551 -0.000000 6 1 0 0.000000 1.279924 -0.000000 7 1 0 1.012377 -2.148839 0.000000 8 6 0 -1.652056 0.152202 0.000000 9 8 0 -1.112761 1.339388 0.000000 10 8 0 -2.864883 -0.041520 0.000000 11 1 0 -1.326248 -1.971530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5264111 1.3032624 1.0545693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7686898306 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000455 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379948639 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000004914 -0.000000000 0.000037762 2 6 -0.000027011 0.000000000 -0.000041816 3 6 -0.000001283 0.000000000 -0.000003324 4 8 0.000001136 -0.000000000 0.000009063 5 8 -0.000010259 -0.000000000 0.000015975 6 1 0.000022138 0.000000000 -0.000016298 7 1 0.000000894 0.000000000 0.000000081 8 6 0.000056659 -0.000000000 0.000138453 9 8 -0.000008714 0.000000000 -0.000028876 10 8 -0.000036023 0.000000000 -0.000100760 11 1 0.000007378 0.000000000 -0.000010261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138453 RMS 0.000034833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122365 RMS 0.000039523 Search for a local minimum. Step number 14 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 10 11 12 13 14 DE= -2.84D-07 DEPred=-1.49D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 2.18D-03 DXMaxT set to 2.12D-01 ITU= 0 1 -1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00880 0.00894 0.00894 0.01854 0.01966 Eigenvalues --- 0.01969 0.02319 0.02946 0.03584 0.13013 Eigenvalues --- 0.15972 0.19075 0.22730 0.23496 0.25505 Eigenvalues --- 0.27400 0.31760 0.34005 0.35224 0.35491 Eigenvalues --- 0.44429 0.53318 0.60664 0.83996 0.92418 Eigenvalues --- 1.06159 3.24440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.04970248D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.47218 -0.46821 -0.00396 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032626 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.45D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53220 -0.00002 -0.00002 -0.00006 -0.00008 2.53212 R2 2.84229 0.00003 -0.00013 0.00004 -0.00009 2.84220 R3 2.05220 -0.00000 -0.00000 -0.00001 -0.00001 2.05220 R4 2.86505 0.00001 0.00011 0.00000 0.00011 2.86516 R5 2.05303 -0.00000 -0.00002 0.00001 -0.00001 2.05302 R6 2.33685 0.00001 0.00009 -0.00000 0.00009 2.33694 R7 2.42531 -0.00001 -0.00013 -0.00001 -0.00014 2.42517 R8 2.10581 -0.00002 -0.00088 0.00003 -0.00085 2.10497 R9 2.46408 -0.00000 0.00002 0.00002 0.00004 2.46412 R10 2.32096 0.00011 0.00007 0.00009 0.00015 2.32112 A1 2.28747 0.00010 0.00004 0.00011 0.00015 2.28762 A2 2.05706 -0.00004 0.00018 -0.00002 0.00016 2.05722 A3 1.93866 -0.00006 -0.00021 -0.00010 -0.00031 1.93835 A4 2.28805 0.00004 -0.00011 -0.00005 -0.00016 2.28789 A5 2.04681 -0.00002 0.00009 0.00000 0.00009 2.04690 A6 1.94833 -0.00002 0.00002 0.00005 0.00006 1.94839 A7 2.02411 -0.00000 -0.00013 0.00004 -0.00009 2.02401 A8 2.06253 0.00001 0.00001 -0.00002 -0.00001 2.06251 A9 2.19655 -0.00001 0.00012 -0.00001 0.00011 2.19666 A10 2.07184 0.00012 0.00018 0.00017 0.00035 2.07219 A11 2.05577 -0.00008 0.00000 -0.00014 -0.00014 2.05563 A12 2.15558 -0.00005 -0.00018 -0.00003 -0.00021 2.15537 A13 1.94380 0.00005 -0.00028 0.00013 -0.00015 1.94365 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 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-5.248396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,11) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5161 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2366 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2834 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1143 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3039 -DE/DX = 0.0 ! ! R10 R(8,10) 1.2282 -DE/DX = 0.0001 ! ! A1 A(2,1,8) 131.0623 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 117.8609 -DE/DX = 0.0 ! ! A3 A(8,1,11) 111.0768 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 131.0955 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.2736 -DE/DX = 0.0 ! ! A6 A(3,2,7) 111.6309 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.9729 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.1741 -DE/DX = 0.0 ! ! A9 A(4,3,5) 125.8531 -DE/DX = 0.0 ! ! A10 A(1,8,9) 118.7076 -DE/DX = 0.0001 ! ! A11 A(1,8,10) 117.7868 -DE/DX = -0.0001 ! ! A12 A(9,8,10) 123.5056 -DE/DX = 0.0 ! ! A13 A(6,9,8) 111.3717 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,8,9) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,8,10) 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(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 180.0 -DE/DX = 0.0 ! ! D13 D(1,8,9,6) 0.0 -DE/DX = 0.0 ! ! D14 D(10,8,9,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047511 -0.000000 0.024758 2 6 0 0.049864 -0.000000 1.364740 3 6 0 1.194183 -0.000000 2.359301 4 8 0 0.873667 -0.000000 3.553649 5 8 0 2.393708 -0.000000 1.902901 6 1 0 2.428285 0.000000 0.597601 7 1 0 -0.914897 -0.000000 1.864274 8 6 0 1.179840 0.000000 -0.965227 9 8 0 2.404128 0.000000 -0.516487 10 8 0 0.895705 0.000000 -2.160110 11 1 0 -0.913476 -0.000000 -0.481064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339984 0.000000 3 C 2.600952 1.516120 0.000000 4 O 3.624308 2.338798 1.236607 0.000000 5 O 3.005339 2.404833 1.283417 2.243990 0.000000 6 H 2.448721 2.499078 2.150953 3.339919 1.305759 7 H 2.076066 1.086415 2.166396 2.460274 3.308830 8 C 1.504074 2.589515 3.324559 4.529236 3.114424 9 O 2.417972 3.013564 3.119956 4.348369 2.419410 10 O 2.343732 3.624916 4.529257 5.713802 4.330367 11 H 1.085980 2.082070 3.536934 4.412798 4.076856 6 7 8 9 10 6 H 0.000000 7 H 3.575098 0.000000 8 C 2.000261 3.520511 0.000000 9 O 1.114349 4.084599 1.303936 0.000000 10 O 3.154960 4.412929 1.228201 2.230883 0.000000 11 H 3.511536 2.345338 2.148578 3.317793 2.468265 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749780 -1.051183 0.000000 2 6 0 0.586604 -1.149332 -0.000000 3 6 0 1.664186 -0.082824 -0.000000 4 8 0 2.831132 -0.492011 -0.000000 5 8 0 1.299031 1.147551 -0.000000 6 1 0 -0.000000 1.279924 0.000000 7 1 0 1.012377 -2.148839 -0.000000 8 6 0 -1.652056 0.152202 0.000000 9 8 0 -1.112761 1.339388 0.000000 10 8 0 -2.864883 -0.041520 0.000000 11 1 0 -1.326248 -1.971530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5264111 1.3032624 1.0545693 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97816 -18.95152 -18.94857 -18.93429 -10.14991 Alpha occ. eigenvalues -- -10.13297 -10.05858 -10.05764 -0.93382 -0.90522 Alpha occ. eigenvalues -- -0.84997 -0.81824 -0.65931 -0.51581 -0.44916 Alpha occ. eigenvalues -- -0.40724 -0.35152 -0.34366 -0.29711 -0.29197 Alpha occ. eigenvalues -- -0.27632 -0.27122 -0.26791 -0.21835 -0.16234 Alpha occ. eigenvalues -- -0.14877 -0.13071 -0.13031 -0.12114 -0.10968 Alpha virt. eigenvalues -- 0.07186 0.11962 0.15104 0.15646 0.17261 Alpha virt. eigenvalues -- 0.17748 0.18732 0.18784 0.20089 0.20501 Alpha virt. eigenvalues -- 0.20818 0.21819 0.23391 0.23810 0.25195 Alpha virt. eigenvalues -- 0.27109 0.28048 0.28218 0.28727 0.32163 Alpha virt. eigenvalues -- 0.32820 0.33129 0.34426 0.36426 0.37893 Alpha virt. eigenvalues -- 0.38495 0.40056 0.40262 0.40751 0.41044 Alpha virt. eigenvalues -- 0.41579 0.43432 0.44123 0.44813 0.45311 Alpha virt. eigenvalues -- 0.45730 0.48410 0.48699 0.49719 0.53528 Alpha virt. eigenvalues -- 0.54951 0.57180 0.58584 0.61784 0.63369 Alpha virt. eigenvalues -- 0.64993 0.65925 0.69050 0.71363 0.71745 Alpha virt. eigenvalues -- 0.71942 0.76576 0.77047 0.77811 0.80385 Alpha virt. eigenvalues -- 0.80619 0.83120 0.84862 0.88027 0.88505 Alpha virt. eigenvalues -- 0.90681 0.90845 0.91370 0.95253 0.97499 Alpha virt. eigenvalues -- 0.99335 0.99943 1.05127 1.08343 1.12662 Alpha virt. eigenvalues -- 1.15410 1.17933 1.19646 1.21255 1.21487 Alpha virt. eigenvalues -- 1.23868 1.24624 1.26687 1.28543 1.28544 Alpha virt. eigenvalues -- 1.29238 1.33007 1.35063 1.36124 1.36810 Alpha virt. eigenvalues -- 1.37385 1.41833 1.45608 1.46248 1.47617 Alpha virt. eigenvalues -- 1.51273 1.54370 1.61272 1.63960 1.68317 Alpha virt. eigenvalues -- 1.71348 1.74284 1.76101 1.76676 1.78315 Alpha virt. eigenvalues -- 1.82981 1.83302 1.85673 1.86449 1.93096 Alpha virt. eigenvalues -- 1.93282 1.96359 2.03497 2.06562 2.07313 Alpha virt. eigenvalues -- 2.08239 2.22549 2.27490 2.27829 2.33588 Alpha virt. eigenvalues -- 2.38358 2.45341 2.47397 2.51938 2.60721 Alpha virt. eigenvalues -- 2.62676 2.66908 2.73885 2.76479 2.79984 Alpha virt. eigenvalues -- 2.84338 2.85562 2.90248 2.92100 2.93673 Alpha virt. eigenvalues -- 2.99328 3.00003 3.01056 3.07325 3.14223 Alpha virt. eigenvalues -- 3.22982 3.28229 3.33370 3.34825 3.37391 Alpha virt. eigenvalues -- 3.46476 3.47426 3.49676 3.51683 3.54275 Alpha virt. eigenvalues -- 3.56096 3.58273 3.60950 3.65849 3.67036 Alpha virt. eigenvalues -- 3.67981 3.76577 3.81638 3.82397 3.83044 Alpha virt. eigenvalues -- 3.90850 3.92823 3.96641 4.05759 4.06475 Alpha virt. eigenvalues -- 4.10131 4.42478 4.52114 4.95097 5.13354 Alpha virt. eigenvalues -- 5.19152 5.19785 5.22924 5.32499 5.41539 Alpha virt. eigenvalues -- 5.42945 5.74886 5.91743 6.09060 6.24995 Alpha virt. eigenvalues -- 6.44712 6.91756 6.94062 6.97636 7.01605 Alpha virt. eigenvalues -- 7.02881 7.05211 7.16265 7.19610 7.20714 Alpha virt. eigenvalues -- 7.23013 7.24567 7.25712 7.30873 7.34829 Alpha virt. eigenvalues -- 7.38811 7.41376 7.44927 7.57125 7.59918 Alpha virt. eigenvalues -- 7.70050 23.92941 24.18623 24.25861 24.32230 Alpha virt. eigenvalues -- 50.11136 50.13117 50.20119 50.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.522332 -3.881405 -0.543487 0.112994 -0.144240 -0.006615 2 C -3.881405 9.367113 0.769852 -0.165769 0.087596 0.004096 3 C -0.543487 0.769852 4.635679 0.379044 0.331670 -0.000512 4 O 0.112994 -0.165769 0.379044 8.321242 -0.066990 -0.000580 5 O -0.144240 0.087596 0.331670 -0.066990 8.447635 0.105873 6 H -0.006615 0.004096 -0.000512 -0.000580 0.105873 0.201848 7 H -0.097854 0.398536 -0.000978 0.001653 0.010426 -0.000018 8 C 0.720189 -0.427373 -0.012088 0.001756 -0.009332 0.001827 9 O 0.085081 -0.104251 -0.019525 0.000529 -0.042024 0.146724 10 O -0.143955 0.080027 0.001577 0.000138 -0.000033 -0.001701 11 H 0.396464 -0.070030 0.005845 -0.001399 -0.000808 -0.000364 7 8 9 10 11 1 C -0.097854 0.720189 0.085081 -0.143955 0.396464 2 C 0.398536 -0.427373 -0.104251 0.080027 -0.070030 3 C -0.000978 -0.012088 -0.019525 0.001577 0.005845 4 O 0.001653 0.001756 0.000529 0.000138 -0.001399 5 O 0.010426 -0.009332 -0.042024 -0.000033 -0.000808 6 H -0.000018 0.001827 0.146724 -0.001701 -0.000364 7 H 0.622676 0.008430 -0.001052 -0.001228 -0.016623 8 C 0.008430 4.624127 0.283091 0.385589 -0.021020 9 O -0.001052 0.283091 8.354997 -0.057735 0.009559 10 O -0.001228 0.385589 -0.057735 8.295498 0.003489 11 H -0.016623 -0.021020 0.009559 0.003489 0.620723 Mulliken charges: 1 1 C -0.019503 2 C -0.058392 3 C 0.452924 4 O -0.582618 5 O -0.719773 6 H 0.549422 7 H 0.076033 8 C 0.444803 9 O -0.655393 10 O -0.561666 11 H 0.074163 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054660 2 C 0.017640 3 C 0.452924 4 O -0.582618 5 O -0.719773 8 C 0.444803 9 O -0.105971 10 O -0.561666 Electronic spatial extent (au): = 1019.6462 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0012 Y= -2.7643 Z= 0.0000 Tot= 2.9401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6597 YY= -53.1166 ZZ= -47.5251 XY= 2.4025 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5592 YY= 9.9839 ZZ= 15.5754 XY= 2.4025 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1799 YYY= -4.0305 ZZZ= 0.0000 XYY= -2.2257 XXY= 3.9398 XXZ= 0.0000 XZZ= -0.2514 YZZ= 3.8180 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.4377 YYYY= -298.6950 ZZZZ= -50.0702 XXXY= 51.0793 XXXZ= 0.0000 YYYX= 30.0894 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.0639 XXZZ= -167.5613 YYZZ= -61.2676 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 8.2507 N-N= 3.467686898306D+02 E-N=-1.774997834677D+03 KE= 4.538400306814D+02 Symmetry A' KE= 4.354813618574D+02 Symmetry A" KE= 1.835866882402D+01 B after Tr= 0.027646 -0.000000 0.013873 Rot= 0.999998 0.000000 -0.001780 0.000000 Ang= -0.20 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,5,B5,3,A4,2,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 O,8,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.33998407 B2=1.51611985 B3=1.23660705 B4=1.28341737 B5=1.30575858 B6=1.08641515 B7=1.5040739 B8=1.30393591 B9=1.22820133 B10=1.0859798 A1=131.09548556 A2=115.97285061 A3=118.17409323 A4=112.34844756 A5=117.27361003 A6=131.06229333 A7=118.7076106 A8=117.78678156 A9=117.86093887 D1=180. D2=0. D3=0. D4=180. D5=0. D6=0. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H3O4(1-)\BESSELMAN\25 -May-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H3O4 (-1) hydrogen maleate\\-1,1\C,0.0475112019,0.,0.024757679\C,0.04986415 74,0.,1.3647396822\C,1.1941832737,0.,2.3593014775\O,0.8736666568,0.,3. 5536490388\O,2.3937077798,0.,1.9029013301\H,2.4282853544,0.,0.59760064 83\H,-0.9148967947,0.,1.864273644\C,1.1798400534,0.,-0.9652269947\O,2. 4041279883,0.,-0.516486645\O,0.8957049372,0.,-2.1601101467\H,-0.913476 3135,0.,-0.4810635474\\Version=ES64L-G16RevC.01\State=1-A'\HF=-455.379 9486\RMSD=7.824e-09\RMSF=3.483e-05\Dipole=-1.1140564,0.,-0.311234\Quad rupole=7.5412975,11.5799024,-19.1211999,0.,-0.2101392,0.\PG=CS [SG(C4H 3O4)]\\@ The archive entry for this job was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 25 minutes 11.8 seconds. Elapsed time: 0 days 0 hours 25 minutes 16.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:28:03 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-1704971/135317/Gau-1959106.chk" --------------------------- C4H3O4(-1) hydrogen maleate --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0475112019,0.,0.024757679 C,0,0.0498641574,0.,1.3647396822 C,0,1.1941832737,0.,2.3593014775 O,0,0.8736666568,0.,3.5536490388 O,0,2.3937077798,0.,1.9029013301 H,0,2.4282853544,0.,0.5976006483 H,0,-0.9148967947,0.,1.864273644 C,0,1.1798400534,0.,-0.9652269947 O,0,2.4041279883,0.,-0.516486645 O,0,0.8957049372,0.,-2.1601101467 H,0,-0.9134763135,0.,-0.4810635474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5041 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5161 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2366 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.2834 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.1143 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.3039 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.2282 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 131.0623 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 117.8609 calculate D2E/DX2 analytically ! ! A3 A(8,1,11) 111.0768 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 131.0955 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.2736 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 111.6309 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.9729 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 118.1741 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.8531 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 118.7076 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 117.7868 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 123.5056 calculate D2E/DX2 analytically ! ! A13 A(6,9,8) 111.3717 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(11,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,8,10) 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(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,8,9,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,8,9,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047511 0.000000 0.024758 2 6 0 0.049864 -0.000000 1.364740 3 6 0 1.194183 -0.000000 2.359301 4 8 0 0.873667 -0.000000 3.553649 5 8 0 2.393708 -0.000000 1.902901 6 1 0 2.428285 0.000000 0.597601 7 1 0 -0.914897 -0.000000 1.864274 8 6 0 1.179840 0.000000 -0.965227 9 8 0 2.404128 0.000000 -0.516487 10 8 0 0.895705 0.000000 -2.160110 11 1 0 -0.913476 0.000000 -0.481064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339984 0.000000 3 C 2.600952 1.516120 0.000000 4 O 3.624308 2.338798 1.236607 0.000000 5 O 3.005339 2.404833 1.283417 2.243990 0.000000 6 H 2.448721 2.499078 2.150953 3.339919 1.305759 7 H 2.076066 1.086415 2.166396 2.460274 3.308830 8 C 1.504074 2.589515 3.324559 4.529236 3.114424 9 O 2.417972 3.013564 3.119956 4.348369 2.419410 10 O 2.343732 3.624916 4.529257 5.713802 4.330367 11 H 1.085980 2.082070 3.536934 4.412798 4.076856 6 7 8 9 10 6 H 0.000000 7 H 3.575098 0.000000 8 C 2.000261 3.520511 0.000000 9 O 1.114349 4.084599 1.303936 0.000000 10 O 3.154960 4.412929 1.228201 2.230883 0.000000 11 H 3.511536 2.345338 2.148578 3.317793 2.468265 11 11 H 0.000000 Stoichiometry C4H3O4(1-) Framework group CS[SG(C4H3O4)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749780 -1.051183 0.000000 2 6 0 0.586604 -1.149332 -0.000000 3 6 0 1.664186 -0.082824 -0.000000 4 8 0 2.831132 -0.492011 -0.000000 5 8 0 1.299031 1.147551 -0.000000 6 1 0 -0.000000 1.279924 0.000000 7 1 0 1.012377 -2.148839 -0.000000 8 6 0 -1.652056 0.152202 0.000000 9 8 0 -1.112761 1.339388 0.000000 10 8 0 -2.864883 -0.041520 0.000000 11 1 0 -1.326248 -1.971530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5264111 1.3032624 1.0545693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 183 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 167 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 234 basis functions, 360 primitive gaussians, 250 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7686898306 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.23D-05 NBF= 167 67 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 167 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135317/Gau-1959106.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.379948639 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 234 NOA= 30 NOB= 30 NVA= 204 NVB= 204 **** Warning!!: The largest alpha MO coefficient is 0.10618652D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.70D-14 2.78D-09 XBig12= 1.22D+02 8.26D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.70D-14 2.78D-09 XBig12= 4.79D+01 1.44D+00. 33 vectors produced by pass 2 Test12= 1.70D-14 2.78D-09 XBig12= 1.42D+00 2.45D-01. 33 vectors produced by pass 3 Test12= 1.70D-14 2.78D-09 XBig12= 8.57D-03 1.86D-02. 33 vectors produced by pass 4 Test12= 1.70D-14 2.78D-09 XBig12= 4.31D-05 1.64D-03. 33 vectors produced by pass 5 Test12= 1.70D-14 2.78D-09 XBig12= 8.60D-08 3.80D-05. 19 vectors produced by pass 6 Test12= 1.70D-14 2.78D-09 XBig12= 1.49D-10 1.88D-06. 3 vectors produced by pass 7 Test12= 1.70D-14 2.78D-09 XBig12= 3.17D-13 1.05D-07. 1 vectors produced by pass 8 Test12= 1.70D-14 2.78D-09 XBig12= 5.82D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.00D-15 Solved reduced A of dimension 221 with 36 vectors. Isotropic polarizability for W= 0.000000 71.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.97816 -18.95152 -18.94857 -18.93429 -10.14991 Alpha occ. eigenvalues -- -10.13297 -10.05858 -10.05764 -0.93382 -0.90522 Alpha occ. eigenvalues -- -0.84997 -0.81824 -0.65931 -0.51581 -0.44916 Alpha occ. eigenvalues -- -0.40724 -0.35152 -0.34366 -0.29711 -0.29197 Alpha occ. eigenvalues -- -0.27632 -0.27122 -0.26791 -0.21835 -0.16234 Alpha occ. eigenvalues -- -0.14877 -0.13071 -0.13031 -0.12114 -0.10968 Alpha virt. eigenvalues -- 0.07186 0.11962 0.15104 0.15646 0.17261 Alpha virt. eigenvalues -- 0.17748 0.18732 0.18784 0.20089 0.20501 Alpha virt. eigenvalues -- 0.20818 0.21819 0.23391 0.23810 0.25195 Alpha virt. eigenvalues -- 0.27109 0.28048 0.28218 0.28727 0.32163 Alpha virt. eigenvalues -- 0.32820 0.33129 0.34426 0.36426 0.37893 Alpha virt. eigenvalues -- 0.38495 0.40056 0.40262 0.40751 0.41044 Alpha virt. eigenvalues -- 0.41579 0.43432 0.44123 0.44813 0.45311 Alpha virt. eigenvalues -- 0.45730 0.48410 0.48699 0.49719 0.53528 Alpha virt. eigenvalues -- 0.54951 0.57180 0.58584 0.61784 0.63369 Alpha virt. eigenvalues -- 0.64993 0.65925 0.69050 0.71363 0.71745 Alpha virt. eigenvalues -- 0.71942 0.76576 0.77047 0.77811 0.80385 Alpha virt. eigenvalues -- 0.80619 0.83120 0.84862 0.88027 0.88505 Alpha virt. eigenvalues -- 0.90681 0.90845 0.91370 0.95253 0.97499 Alpha virt. eigenvalues -- 0.99335 0.99943 1.05127 1.08343 1.12662 Alpha virt. eigenvalues -- 1.15410 1.17933 1.19646 1.21255 1.21487 Alpha virt. eigenvalues -- 1.23868 1.24624 1.26687 1.28543 1.28544 Alpha virt. eigenvalues -- 1.29238 1.33007 1.35063 1.36124 1.36810 Alpha virt. eigenvalues -- 1.37385 1.41833 1.45608 1.46248 1.47617 Alpha virt. eigenvalues -- 1.51273 1.54370 1.61272 1.63960 1.68317 Alpha virt. eigenvalues -- 1.71348 1.74284 1.76101 1.76676 1.78315 Alpha virt. eigenvalues -- 1.82981 1.83302 1.85673 1.86449 1.93096 Alpha virt. eigenvalues -- 1.93282 1.96359 2.03497 2.06562 2.07313 Alpha virt. eigenvalues -- 2.08239 2.22549 2.27490 2.27829 2.33588 Alpha virt. eigenvalues -- 2.38358 2.45341 2.47397 2.51938 2.60721 Alpha virt. eigenvalues -- 2.62676 2.66908 2.73885 2.76479 2.79984 Alpha virt. eigenvalues -- 2.84338 2.85562 2.90248 2.92100 2.93673 Alpha virt. eigenvalues -- 2.99328 3.00003 3.01056 3.07325 3.14223 Alpha virt. eigenvalues -- 3.22982 3.28229 3.33370 3.34825 3.37391 Alpha virt. eigenvalues -- 3.46476 3.47426 3.49676 3.51683 3.54275 Alpha virt. eigenvalues -- 3.56096 3.58273 3.60950 3.65849 3.67036 Alpha virt. eigenvalues -- 3.67981 3.76577 3.81638 3.82397 3.83044 Alpha virt. eigenvalues -- 3.90850 3.92823 3.96641 4.05759 4.06475 Alpha virt. eigenvalues -- 4.10131 4.42478 4.52114 4.95097 5.13354 Alpha virt. eigenvalues -- 5.19152 5.19785 5.22924 5.32499 5.41539 Alpha virt. eigenvalues -- 5.42945 5.74886 5.91743 6.09060 6.24995 Alpha virt. eigenvalues -- 6.44712 6.91756 6.94062 6.97636 7.01605 Alpha virt. eigenvalues -- 7.02881 7.05211 7.16265 7.19610 7.20714 Alpha virt. eigenvalues -- 7.23013 7.24567 7.25712 7.30873 7.34829 Alpha virt. eigenvalues -- 7.38811 7.41376 7.44927 7.57125 7.59918 Alpha virt. eigenvalues -- 7.70050 23.92941 24.18623 24.25861 24.32230 Alpha virt. eigenvalues -- 50.11136 50.13117 50.20119 50.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.522332 -3.881405 -0.543487 0.112994 -0.144240 -0.006615 2 C -3.881405 9.367113 0.769852 -0.165769 0.087596 0.004096 3 C -0.543487 0.769852 4.635679 0.379044 0.331670 -0.000512 4 O 0.112994 -0.165769 0.379044 8.321243 -0.066990 -0.000580 5 O -0.144240 0.087596 0.331670 -0.066990 8.447634 0.105873 6 H -0.006615 0.004096 -0.000512 -0.000580 0.105873 0.201848 7 H -0.097854 0.398536 -0.000978 0.001653 0.010426 -0.000018 8 C 0.720190 -0.427373 -0.012088 0.001756 -0.009332 0.001827 9 O 0.085081 -0.104251 -0.019525 0.000529 -0.042024 0.146724 10 O -0.143955 0.080027 0.001577 0.000138 -0.000033 -0.001701 11 H 0.396464 -0.070030 0.005845 -0.001399 -0.000808 -0.000364 7 8 9 10 11 1 C -0.097854 0.720190 0.085081 -0.143955 0.396464 2 C 0.398536 -0.427373 -0.104251 0.080027 -0.070030 3 C -0.000978 -0.012088 -0.019525 0.001577 0.005845 4 O 0.001653 0.001756 0.000529 0.000138 -0.001399 5 O 0.010426 -0.009332 -0.042024 -0.000033 -0.000808 6 H -0.000018 0.001827 0.146724 -0.001701 -0.000364 7 H 0.622676 0.008430 -0.001052 -0.001228 -0.016623 8 C 0.008430 4.624127 0.283091 0.385589 -0.021020 9 O -0.001052 0.283091 8.354997 -0.057735 0.009559 10 O -0.001228 0.385589 -0.057735 8.295498 0.003489 11 H -0.016623 -0.021020 0.009559 0.003489 0.620723 Mulliken charges: 1 1 C -0.019503 2 C -0.058392 3 C 0.452924 4 O -0.582618 5 O -0.719772 6 H 0.549422 7 H 0.076033 8 C 0.444803 9 O -0.655393 10 O -0.561666 11 H 0.074163 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054660 2 C 0.017640 3 C 0.452924 4 O -0.582618 5 O -0.719772 8 C 0.444803 9 O -0.105971 10 O -0.561666 APT charges: 1 1 C -0.140930 2 C -0.058767 3 C 1.172969 4 O -0.932879 5 O -1.022114 6 H 0.694645 7 H -0.005474 8 C 1.189491 9 O -0.984679 10 O -0.908639 11 H -0.003623 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.144553 2 C -0.064241 3 C 1.172969 4 O -0.932879 5 O -1.022114 8 C 1.189491 9 O -0.290034 10 O -0.908639 Electronic spatial extent (au): = 1019.6462 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0012 Y= -2.7643 Z= 0.0000 Tot= 2.9401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6597 YY= -53.1166 ZZ= -47.5251 XY= 2.4025 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5592 YY= 9.9839 ZZ= 15.5754 XY= 2.4025 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1799 YYY= -4.0305 ZZZ= 0.0000 XYY= -2.2257 XXY= 3.9398 XXZ= 0.0000 XZZ= -0.2514 YZZ= 3.8180 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.4378 YYYY= -298.6950 ZZZZ= -50.0702 XXXY= 51.0793 XXXZ= 0.0000 YYYX= 30.0894 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -234.0640 XXZZ= -167.5613 YYZZ= -61.2676 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 8.2507 N-N= 3.467686898306D+02 E-N=-1.774997831533D+03 KE= 4.538400296079D+02 Symmetry A' KE= 4.354813610720D+02 Symmetry A" KE= 1.835866853589D+01 Exact polarizability: 104.025 -3.131 67.625 -0.000 -0.000 42.771 Approx polarizability: 155.286 -5.948 97.067 -0.000 0.000 62.650 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 --- -4.5921 -2.7679 -1.1051 0.0008 0.0012 0.0015 Low frequencies --- 58.5302 106.3491 276.5735 Diagonal vibrational polarizability: 182.3542142 12.1934916 103.0728760 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 58.5302 106.3490 276.5735 Red. masses -- 8.4075 15.0545 4.8677 Frc consts -- 0.0170 0.1003 0.2194 IR Inten -- 12.4284 1.0156 330.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.27 0.00 -0.00 0.12 -0.03 -0.10 -0.00 2 6 -0.00 0.00 -0.30 0.00 -0.00 0.03 -0.04 -0.13 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.15 -0.07 0.00 4 8 -0.00 -0.00 0.44 0.00 0.00 0.20 -0.09 0.24 -0.00 5 8 -0.00 -0.00 -0.24 -0.00 0.00 -0.56 -0.20 -0.01 0.00 6 1 -0.00 -0.00 -0.21 0.00 -0.00 0.14 0.81 -0.21 0.00 7 1 -0.00 0.00 -0.48 0.00 -0.00 0.07 0.04 -0.09 0.00 8 6 0.00 -0.00 0.03 -0.00 0.00 0.08 0.10 0.06 -0.00 9 8 0.00 -0.00 -0.06 0.00 0.00 0.63 0.27 -0.13 -0.00 10 8 0.00 0.00 0.34 -0.00 0.00 -0.40 0.06 0.11 0.00 11 1 0.00 -0.00 -0.43 -0.00 -0.00 0.17 -0.07 -0.08 -0.00 4 5 6 A" A' A' Frequencies -- 288.3652 313.8049 402.7785 Red. masses -- 4.4629 10.8483 12.4522 Frc consts -- 0.2187 0.6294 1.1902 IR Inten -- 0.0092 0.1283 7.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.35 0.15 0.18 -0.00 -0.06 -0.07 -0.00 2 6 0.00 -0.00 -0.34 0.12 -0.23 0.00 0.04 -0.05 0.00 3 6 -0.00 -0.00 -0.13 0.02 -0.24 0.00 0.30 -0.07 0.00 4 8 0.00 0.00 0.09 0.16 0.14 -0.00 0.44 0.26 -0.00 5 8 -0.00 -0.00 0.09 -0.34 -0.34 0.00 0.03 -0.19 0.00 6 1 0.00 -0.00 0.00 -0.20 0.10 -0.00 -0.19 -0.29 -0.00 7 1 0.00 -0.00 -0.60 -0.11 -0.34 0.00 -0.11 -0.13 0.00 8 6 -0.00 0.00 0.13 0.08 0.22 -0.00 -0.30 -0.08 -0.00 9 8 0.00 0.00 -0.09 -0.22 0.36 -0.00 -0.06 -0.20 -0.00 10 8 -0.00 0.00 -0.10 0.14 -0.10 0.00 -0.38 0.37 0.00 11 1 -0.00 0.00 0.58 -0.06 0.32 -0.00 0.08 -0.17 -0.00 7 8 9 A' A" A' Frequencies -- 549.3160 596.9686 640.8287 Red. masses -- 4.8758 1.9131 6.1515 Frc consts -- 0.8668 0.4017 1.4884 IR Inten -- 149.1001 0.3578 102.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.27 0.00 0.00 0.00 -0.04 -0.29 -0.17 -0.00 2 6 0.11 -0.15 -0.00 0.00 0.00 -0.04 -0.28 -0.21 -0.00 3 6 -0.06 0.11 -0.00 0.00 -0.00 -0.17 0.01 0.00 -0.00 4 8 -0.09 -0.02 0.00 0.00 -0.00 0.06 0.09 0.21 0.00 5 8 -0.05 0.04 0.00 -0.00 -0.00 0.06 0.26 0.04 0.00 6 1 -0.69 0.23 -0.00 -0.00 -0.00 0.03 -0.24 0.22 -0.00 7 1 0.31 -0.07 0.00 -0.00 0.00 0.67 -0.31 -0.24 0.00 8 6 0.12 -0.14 -0.00 -0.00 -0.00 -0.17 0.07 -0.00 -0.00 9 8 -0.15 0.04 0.00 0.00 -0.00 0.06 -0.03 0.14 -0.00 10 8 0.11 0.29 0.00 -0.00 -0.00 0.06 0.11 -0.10 0.00 11 1 0.05 -0.24 0.00 0.00 0.00 0.68 -0.58 0.00 0.00 10 11 12 A' A" A' Frequencies -- 767.3445 818.9962 878.9881 Red. masses -- 6.7977 7.8080 8.4933 Frc consts -- 2.3583 3.0857 3.8663 IR Inten -- 53.8860 0.1426 130.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.06 0.00 -0.00 -0.00 -0.21 0.15 0.34 0.00 2 6 -0.22 0.35 -0.00 -0.00 0.00 0.19 0.03 0.04 0.00 3 6 0.09 0.06 0.00 0.00 0.00 -0.48 -0.26 -0.17 -0.00 4 8 0.12 -0.03 -0.00 0.00 -0.00 0.12 -0.21 0.25 0.00 5 8 -0.21 -0.16 -0.00 -0.00 -0.00 0.11 0.31 -0.20 -0.00 6 1 -0.52 -0.03 0.00 0.00 -0.00 0.01 -0.42 0.08 0.00 7 1 -0.41 0.28 -0.00 -0.00 0.00 0.48 -0.30 -0.09 -0.00 8 6 0.20 -0.18 0.00 0.00 -0.00 0.49 0.06 -0.17 0.00 9 8 0.00 -0.12 0.00 0.00 -0.00 -0.10 -0.10 -0.18 0.00 10 8 0.24 0.07 -0.00 0.00 0.00 -0.12 0.06 0.09 -0.00 11 1 -0.12 0.03 0.00 -0.00 -0.00 -0.42 0.22 0.31 0.00 13 14 15 A" A' A" Frequencies -- 886.3309 947.8775 1038.1782 Red. masses -- 2.4987 4.1171 1.2589 Frc consts -- 1.1565 2.1795 0.7995 IR Inten -- 54.7602 7.3930 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.01 -0.26 0.00 -0.00 0.00 0.10 2 6 0.00 -0.00 -0.14 0.02 0.28 -0.00 -0.00 0.00 -0.11 3 6 -0.00 -0.00 0.21 -0.08 -0.09 0.00 -0.00 -0.00 0.01 4 8 0.00 0.00 -0.05 -0.05 0.08 -0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 -0.04 0.08 -0.19 -0.00 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.12 0.04 0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.61 0.39 0.44 0.00 -0.00 0.00 0.72 8 6 -0.00 0.00 0.20 -0.04 0.03 0.00 0.00 0.00 -0.00 9 8 0.00 0.00 -0.04 0.04 0.17 0.00 -0.00 -0.00 -0.00 10 8 -0.00 -0.00 -0.05 -0.05 -0.03 -0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.70 0.37 -0.49 -0.00 0.00 0.00 -0.68 16 17 18 A' A' A" Frequencies -- 1117.8532 1215.5165 1270.1758 Red. masses -- 3.6418 1.1610 1.0403 Frc consts -- 2.6813 1.0107 0.9888 IR Inten -- 825.3906 38.4074 66.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.04 -0.08 -0.00 0.04 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 0.23 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 4 8 -0.07 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 8 -0.03 -0.14 -0.00 0.02 -0.04 0.00 -0.00 0.00 -0.03 6 1 -0.85 0.02 0.00 -0.02 -0.07 -0.00 0.00 -0.00 1.00 7 1 -0.05 -0.12 0.00 0.68 0.27 -0.00 -0.00 -0.00 -0.00 8 6 -0.07 -0.11 0.00 0.00 0.05 0.00 -0.00 0.00 -0.01 9 8 0.26 0.10 0.00 -0.03 -0.05 -0.00 -0.00 -0.00 -0.04 10 8 -0.10 -0.06 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 11 1 -0.18 0.18 -0.00 -0.58 0.34 0.00 -0.00 -0.00 -0.01 19 20 21 A' A' A' Frequencies -- 1372.4787 1387.5969 1497.1832 Red. masses -- 4.9544 1.4605 3.2796 Frc consts -- 5.4986 1.6568 4.3313 IR Inten -- 162.7960 175.1415 1834.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.00 -0.07 0.09 -0.00 -0.04 0.08 0.00 2 6 0.02 -0.00 -0.00 -0.08 -0.10 0.00 -0.06 -0.06 -0.00 3 6 0.18 0.24 -0.00 -0.02 0.04 0.00 0.25 0.10 -0.00 4 8 -0.17 0.02 -0.00 0.03 -0.01 0.00 -0.15 0.02 -0.00 5 8 0.05 -0.15 -0.00 0.00 -0.01 0.00 0.01 -0.08 -0.00 6 1 -0.05 -0.48 -0.00 -0.17 -0.03 0.00 0.85 -0.11 0.00 7 1 -0.56 -0.26 0.00 0.58 0.18 -0.00 0.24 0.06 0.00 8 6 -0.10 0.33 0.00 -0.05 0.04 0.00 0.14 -0.18 0.00 9 8 -0.08 -0.15 0.00 0.01 -0.02 -0.00 -0.07 0.09 0.00 10 8 0.12 -0.02 -0.00 0.05 -0.00 0.00 -0.08 0.02 -0.00 11 1 0.15 -0.20 -0.00 0.66 -0.35 -0.00 0.14 -0.03 0.00 22 23 24 A' A' A' Frequencies -- 1640.2553 1662.7327 1729.7107 Red. masses -- 5.5434 2.7432 3.2585 Frc consts -- 8.7872 4.4683 5.7440 IR Inten -- 245.6854 156.5364 35.9388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.07 -0.00 -0.23 0.03 -0.00 0.05 -0.02 0.00 2 6 0.33 0.02 0.00 0.22 -0.00 0.00 -0.07 0.02 -0.00 3 6 0.10 -0.15 0.00 -0.03 0.04 0.00 0.27 -0.24 -0.00 4 8 -0.10 0.03 -0.00 0.00 -0.01 0.00 -0.16 0.06 -0.00 5 8 -0.01 0.08 0.00 0.00 -0.04 0.00 -0.05 0.08 -0.00 6 1 -0.07 -0.74 -0.00 0.00 0.86 -0.00 -0.65 0.57 0.00 7 1 -0.04 -0.18 0.00 -0.11 -0.16 -0.00 0.21 0.12 0.00 8 6 -0.24 -0.15 0.00 0.16 0.09 0.00 0.01 0.07 0.00 9 8 0.02 0.09 -0.00 -0.01 -0.07 -0.00 0.06 -0.05 0.00 10 8 0.19 0.03 0.00 -0.09 -0.03 -0.00 -0.02 -0.02 -0.00 11 1 -0.05 -0.15 0.00 0.16 -0.22 0.00 0.02 0.00 -0.00 25 26 27 A' A' A' Frequencies -- 1771.7069 3126.2982 3150.9435 Red. masses -- 1.7644 1.0848 1.0927 Frc consts -- 3.2632 6.2471 6.3921 IR Inten -- 11.1161 5.8080 35.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 0.03 0.05 -0.00 -0.04 -0.05 -0.00 2 6 -0.02 -0.01 0.00 0.02 -0.06 0.00 0.03 -0.05 0.00 3 6 0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.41 0.87 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.01 -0.00 -0.00 -0.30 0.70 -0.00 -0.25 0.59 -0.00 8 6 -0.20 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 8 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 8 0.11 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.07 0.00 -0.34 -0.55 0.00 0.40 0.65 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 115.00313 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 326.566586 1384.787241 1711.353828 X 0.996900 0.078675 0.000000 Y -0.078675 0.996900 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26523 0.06255 0.05061 Rotational constants (GHZ): 5.52641 1.30326 1.05457 Zero-point vibrational energy 176531.0 (Joules/Mol) 42.19193 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.21 153.01 397.93 414.89 451.50 (Kelvin) 579.51 790.34 858.90 922.01 1104.04 1178.35 1264.67 1275.23 1363.78 1493.71 1608.34 1748.86 1827.50 1974.69 1996.44 2154.11 2359.96 2392.30 2488.67 2549.09 4498.05 4533.50 Zero-point correction= 0.067237 (Hartree/Particle) Thermal correction to Energy= 0.074130 Thermal correction to Enthalpy= 0.075074 Thermal correction to Gibbs Free Energy= 0.035185 Sum of electronic and zero-point Energies= -455.312712 Sum of electronic and thermal Energies= -455.305819 Sum of electronic and thermal Enthalpies= -455.304875 Sum of electronic and thermal Free Energies= -455.344764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.517 23.753 83.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.135 Rotational 0.889 2.981 28.139 Vibrational 44.740 17.791 15.680 Vibration 1 0.596 1.974 4.506 Vibration 2 0.605 1.944 3.334 Vibration 3 0.678 1.717 1.555 Vibration 4 0.685 1.695 1.484 Vibration 5 0.702 1.647 1.342 Vibration 6 0.768 1.464 0.952 Vibration 7 0.905 1.141 0.546 Vibration 8 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.654875D-16 -16.183841 -37.264672 Total V=0 0.553422D+15 14.743057 33.947143 Vib (Bot) 0.428990D-29 -29.367553 -67.621289 Vib (Bot) 1 0.352873D+01 0.547618 1.260938 Vib (Bot) 2 0.192731D+01 0.284952 0.656126 Vib (Bot) 3 0.696406D+00 -0.157138 -0.361823 Vib (Bot) 4 0.663753D+00 -0.177994 -0.409846 Vib (Bot) 5 0.601244D+00 -0.220949 -0.508755 Vib (Bot) 6 0.441615D+00 -0.354957 -0.817318 Vib (Bot) 7 0.285874D+00 -0.543825 -1.252203 Vib (Bot) 8 0.250909D+00 -0.600484 -1.382665 Vib (V=0) 0.362531D+02 1.559345 3.590526 Vib (V=0) 1 0.406398D+01 0.608951 1.402162 Vib (V=0) 2 0.249111D+01 0.396394 0.912730 Vib (V=0) 3 0.135731D+01 0.132679 0.305505 Vib (V=0) 4 0.133100D+01 0.124179 0.285933 Vib (V=0) 5 0.128198D+01 0.107882 0.248406 Vib (V=0) 6 0.116710D+01 0.067108 0.154523 Vib (V=0) 7 0.107595D+01 0.031794 0.073209 Vib (V=0) 8 0.105942D+01 0.025070 0.057725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.484751D+08 7.685518 17.696560 Rotational 0.314915D+06 5.498193 12.660057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004928 -0.000000000 0.000037803 2 6 -0.000026978 0.000000000 -0.000041820 3 6 -0.000001246 0.000000000 -0.000003385 4 8 0.000001133 -0.000000000 0.000009073 5 8 -0.000010317 -0.000000000 0.000015982 6 1 0.000022131 0.000000000 -0.000016280 7 1 0.000000899 -0.000000000 0.000000075 8 6 0.000056647 -0.000000000 0.000138500 9 8 -0.000008698 0.000000000 -0.000028876 10 8 -0.000036027 0.000000000 -0.000100809 11 1 0.000007383 0.000000000 -0.000010262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138500 RMS 0.000034844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122326 RMS 0.000039512 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 --- 0.00292 0.00535 0.01537 0.02102 0.02347 Eigenvalues --- 0.02676 0.07027 0.11129 0.11136 0.11391 Eigenvalues --- 0.14485 0.19123 0.20871 0.22148 0.22634 Eigenvalues --- 0.28892 0.31726 0.32461 0.34898 0.35058 Eigenvalues --- 0.44238 0.51929 0.56189 0.74821 0.77141 Eigenvalues --- 1.00372 3.37295 Angle between quadratic step and forces= 69.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028306 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.14D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53220 -0.00002 0.00000 -0.00008 -0.00008 2.53213 R2 2.84229 0.00003 0.00000 -0.00007 -0.00007 2.84222 R3 2.05220 -0.00000 0.00000 -0.00001 -0.00001 2.05219 R4 2.86505 0.00001 0.00000 0.00009 0.00009 2.86514 R5 2.05303 -0.00000 0.00000 -0.00000 -0.00000 2.05303 R6 2.33685 0.00001 0.00000 0.00006 0.00006 2.33691 R7 2.42531 -0.00001 0.00000 -0.00010 -0.00010 2.42521 R8 2.10581 -0.00002 0.00000 -0.00086 -0.00086 2.10495 R9 2.46408 -0.00000 0.00000 0.00005 0.00005 2.46414 R10 2.32096 0.00011 0.00000 0.00013 0.00013 2.32110 A1 2.28747 0.00010 0.00000 0.00012 0.00012 2.28759 A2 2.05706 -0.00004 0.00000 0.00012 0.00012 2.05718 A3 1.93866 -0.00006 0.00000 -0.00024 -0.00024 1.93842 A4 2.28805 0.00004 0.00000 -0.00012 -0.00012 2.28793 A5 2.04681 -0.00002 0.00000 0.00005 0.00005 2.04686 A6 1.94833 -0.00002 0.00000 0.00007 0.00007 1.94840 A7 2.02411 0.00000 0.00000 -0.00006 -0.00006 2.02405 A8 2.06253 0.00001 0.00000 -0.00002 -0.00002 2.06251 A9 2.19655 -0.00001 0.00000 0.00008 0.00008 2.19663 A10 2.07184 0.00012 0.00000 0.00029 0.00029 2.07213 A11 2.05577 -0.00008 0.00000 -0.00013 -0.00013 2.05564 A12 2.15558 -0.00005 0.00000 -0.00017 -0.00017 2.15541 A13 1.94380 0.00005 0.00000 -0.00020 -0.00020 1.94361 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 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-4.380977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,11) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5161 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2366 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2834 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1143 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3039 -DE/DX = 0.0 ! ! R10 R(8,10) 1.2282 -DE/DX = 0.0001 ! ! A1 A(2,1,8) 131.0623 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 117.8609 -DE/DX = 0.0 ! ! A3 A(8,1,11) 111.0768 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 131.0955 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.2736 -DE/DX = 0.0 ! ! A6 A(3,2,7) 111.6309 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.9729 -DE/DX = 0.0 ! ! A8 A(2,3,5) 118.1741 -DE/DX = 0.0 ! ! A9 A(4,3,5) 125.8531 -DE/DX = 0.0 ! ! A10 A(1,8,9) 118.7076 -DE/DX = 0.0001 ! ! A11 A(1,8,10) 117.7868 -DE/DX = -0.0001 ! ! A12 A(9,8,10) 123.5056 -DE/DX = 0.0 ! ! A13 A(6,9,8) 111.3717 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 180.0 -DE/DX = 0.0 ! ! D7 D(11,1,8,9) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,8,10) 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(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 180.0 -DE/DX = 0.0 ! ! D13 D(1,8,9,6) 0.0 -DE/DX = 0.0 ! ! D14 D(10,8,9,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115671D+01 0.294007D+01 0.980703D+01 x -0.111406D+01 -0.283165D+01 -0.944536D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.311234D+00 -0.791077D+00 -0.263875D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714738D+02 0.105913D+02 0.117844D+02 aniso 0.536350D+02 0.794789D+01 0.884322D+01 xx 0.673619D+02 0.998200D+01 0.111065D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.427713D+02 0.633805D+01 0.705203D+01 zx -0.373149D+00 -0.552949D-01 -0.615239D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.104288D+03 0.154539D+02 0.171948D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02090215 -0.00000000 -0.09906046 6 -2.45852077 -0.00000000 -0.78467479 6 -3.68681424 -0.00000000 -3.37307469 8 -6.02354036 -0.00000000 -3.39700510 8 -2.24623534 -0.00000000 -5.32418925 1 0.14703986 -0.00000000 -4.72342399 1 -3.85823606 -0.00000000 0.71722977 6 2.35665308 -0.00000000 -1.65656831 8 2.16243531 -0.00000000 -4.11298405 8 4.38691068 -0.00000000 -0.53187786 1 0.41108349 -0.00000000 1.90716268 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115671D+01 0.294007D+01 0.980703D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115671D+01 0.294007D+01 0.980703D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714738D+02 0.105913D+02 0.117844D+02 aniso 0.536350D+02 0.794789D+01 0.884322D+01 xx 0.101808D+03 0.150864D+02 0.167859D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.427713D+02 0.633805D+01 0.705203D+01 zx 0.925015D+01 0.137073D+01 0.152514D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.698419D+02 0.103495D+02 0.115154D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H3O4(1-)\BESSELMAN\25 -May-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C4H3O4(-1) hydrogen maleate\\-1,1\C,0.0475112019,0., 0.024757679\C,0.0498641574,0.,1.3647396822\C,1.1941832737,0.,2.3593014 775\O,0.8736666568,0.,3.5536490388\O,2.3937077798,0.,1.9029013301\H,2. 4282853544,0.,0.5976006483\H,-0.9148967947,0.,1.864273644\C,1.17984005 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entry for this job was punched. "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 8 minutes 35.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 37.4 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:36:40 2024.