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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 23-Jan-2011 ****************************************** %chk=fe2co9_mos.chk -------------------------------------------------- # b3lyp geom=connectivity symm=loose tzvp pop=full -------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=4,18=3,40=1/2; 3/5=19,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0. 0. 1.26732 Fe 0. 0. -1.26732 C 0. 1.56437 0. C -1.35478 -0.78218 0. C 1.35478 -0.78218 0. O 0. 2.72723 0. O 2.36185 -1.36361 0. O -2.36185 -1.36361 0. C -1.36851 0.79011 -2.19809 C 1.36851 0.79011 -2.19809 C 0. -1.58022 -2.19809 C 0. -1.58022 2.19809 C 1.36851 0.79011 2.19809 C -1.36851 0.79011 2.19809 O -2.19596 1.26784 2.81612 O 2.19596 1.26784 2.81612 O 0. -2.53568 2.81612 O -2.19596 1.26784 -2.81612 O 2.19596 1.26784 -2.81612 O 0. -2.53568 -2.81612 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.267323 2 26 0 0.000000 0.000000 -1.267323 3 6 0 0.000000 1.564368 0.000000 4 6 0 -1.354783 -0.782184 0.000000 5 6 0 1.354783 -0.782184 0.000000 6 8 0 0.000000 2.727226 0.000000 7 8 0 2.361847 -1.363613 0.000000 8 8 0 -2.361847 -1.363613 0.000000 9 6 0 -1.368512 0.790111 -2.198092 10 6 0 1.368512 0.790111 -2.198092 11 6 0 0.000000 -1.580221 -2.198092 12 6 0 0.000000 -1.580221 2.198092 13 6 0 1.368512 0.790111 2.198092 14 6 0 -1.368512 0.790111 2.198092 15 8 0 -2.195961 1.267838 2.816116 16 8 0 2.195961 1.267838 2.816116 17 8 0 0.000000 -2.535677 2.816116 18 8 0 -2.195961 1.267838 -2.816116 19 8 0 2.195961 1.267838 -2.816116 20 8 0 0.000000 -2.535677 -2.816116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 Fe 2.534646 0.000000 3 C 2.013295 2.013295 0.000000 4 C 2.013295 2.013295 2.709565 0.000000 5 C 2.013295 2.013295 2.709565 2.709566 0.000000 6 O 3.007303 3.007303 1.162858 3.761834 3.761834 7 O 3.007303 3.007303 3.761834 3.761834 1.162858 8 O 3.007303 3.007303 3.761834 1.162858 3.761834 9 C 3.808701 1.833966 2.702574 2.702574 3.836672 10 C 3.808701 1.833966 2.702574 3.836672 2.702574 11 C 3.808701 1.833965 3.836672 2.702574 2.702574 12 C 1.833965 3.808701 3.836672 2.702574 2.702574 13 C 1.833966 3.808701 2.702574 3.836672 2.702574 14 C 1.833966 3.808701 2.702574 2.702574 3.836672 15 O 2.971265 4.806676 3.583390 3.583389 4.974021 16 O 2.971265 4.806676 3.583390 4.974021 3.583389 17 O 2.971265 4.806676 4.974020 3.583390 3.583390 18 O 4.806676 2.971265 3.583390 3.583389 4.974021 19 O 4.806676 2.971265 3.583390 4.974021 3.583389 20 O 4.806676 2.971265 4.974020 3.583390 3.583390 6 7 8 9 10 6 O 0.000000 7 O 4.723694 0.000000 8 O 4.723694 4.723694 0.000000 9 C 3.233705 4.835878 3.233705 0.000000 10 C 3.233705 3.233705 4.835878 2.737024 0.000000 11 C 4.835877 3.233705 3.233705 2.737024 2.737024 12 C 4.835877 3.233705 3.233705 5.178584 5.178584 13 C 3.233705 3.233705 4.835878 5.178584 4.396184 14 C 3.233705 4.835878 3.233705 4.396184 5.178584 15 O 3.857793 5.968975 3.857792 5.104427 6.170573 16 O 3.857793 3.857792 5.968975 6.170573 5.104427 17 O 5.968975 3.857793 3.857793 6.170573 6.170573 18 O 3.857793 5.968975 3.857792 1.137914 3.649061 19 O 3.857793 3.857792 5.968975 3.649061 1.137914 20 O 5.968975 3.857793 3.857793 3.649061 3.649061 11 12 13 14 15 11 C 0.000000 12 C 4.396184 0.000000 13 C 5.178584 2.737024 0.000000 14 C 5.178584 2.737024 2.737024 0.000000 15 O 6.170573 3.649060 3.649061 1.137914 0.000000 16 O 6.170573 3.649060 1.137914 3.649061 4.391922 17 O 5.104427 1.137915 3.649061 3.649061 4.391921 18 O 3.649060 6.170573 6.170573 5.104427 5.632232 19 O 3.649060 6.170573 5.104427 6.170573 7.142200 20 O 1.137915 5.104427 6.170573 6.170573 7.142199 16 17 18 19 20 16 O 0.000000 17 O 4.391921 0.000000 18 O 7.142200 7.142199 0.000000 19 O 5.632232 7.142199 4.391922 0.000000 20 O 7.142199 5.632232 4.391921 4.391921 0.000000 Stoichiometry C9Fe2O9 Framework group D3H[C3(Fe.Fe),3C2(.CO),3SGV(C2O2)] Deg. of freedom 7 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.267323 2 26 0 0.000000 0.000000 -1.267323 3 6 0 0.000000 1.564368 0.000000 4 6 0 -1.354782 -0.782184 0.000000 5 6 0 1.354782 -0.782184 0.000000 6 8 0 0.000000 2.727226 0.000000 7 8 0 2.361847 -1.363613 0.000000 8 8 0 -2.361847 -1.363613 0.000000 9 6 0 -1.368512 0.790111 -2.198092 10 6 0 1.368512 0.790111 -2.198092 11 6 0 0.000000 -1.580222 -2.198092 12 6 0 0.000000 -1.580222 2.198092 13 6 0 1.368512 0.790111 2.198092 14 6 0 -1.368512 0.790111 2.198092 15 8 0 -2.195961 1.267839 2.816116 16 8 0 2.195961 1.267839 2.816116 17 8 0 0.000000 -2.535677 2.816116 18 8 0 -2.195961 1.267839 -2.816116 19 8 0 2.195961 1.267839 -2.816116 20 8 0 0.000000 -2.535677 -2.816116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4069591 0.2646575 0.2646575 Standard basis: TZVP (5D, 7F) There are 137 symmetry adapted basis functions of A1 symmetry. There are 70 symmetry adapted basis functions of A2 symmetry. There are 94 symmetry adapted basis functions of B1 symmetry. There are 107 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 408 basis functions, 802 primitive gaussians, 432 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2476.7375484001 Hartrees. NAtoms= 20 NActive= 20 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 408 RedAO= T NBF= 137 70 94 107 NBsUse= 408 1.00D-06 NBFU= 137 70 94 107 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.20D-02 ExpMax= 3.01D+05 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A2") (A2") (A1') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (A1') (A2") (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1') (A1") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (E") (E") Virtual (A2") (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (E") (E") (A1") (E') (E') (A2') (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (A2") (A2') (A1') (E') (E') (A2") (E") (E") (A1') (A1") (E") (E") (E') (E') (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E') (E') (A2") (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (A1') (A1") (E') (E') (E") (E") (A1') (A2") (E') (E') (A2') (A2") (E') (E') (E") (E") (A2') (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A1') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (E') (E') (A2') (A2") (E") (E") (A2') (A1') (E') (E') (A2") (A1") (A1") (E') (E') (A2') (E") (E") (E") (E") (A1') (A1") (E') (E') (A2') (A2") (E') (E') (E") (E") (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A2") (E') (E') (A1') (E") (E") (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E') (E') (A1') (A1") (E") (E") (E') (E') (E") (E") (A2') (E") (E") (A2") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (E') (E') (A1") (A2") (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A1') (A2") (A1') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -3547.97722977 A.U. after 14 cycles Convg = 0.4486D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A2") (A1') (E") (E") (E') (E') (A1') (A2") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (A2") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (E") (E") (A1') (A2') (A2") (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") Virtual (A2") (E') (E') (A1') (E') (E') (E") (E") (A2') (E') (E') (A2") (E") (E") (A1") (E') (E') (A2') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (A1') (A2") (A2') (E') (E') (A1') (E") (E") (A2") (A1") (E") (E") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (A2") (E') (E') (A2") (E') (E') (E") (E") (E") (E") (A1') (E') (E') (A2") (A1') (A2") (E') (E') (E") (E") (A1") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A2') (E') (E') (E") (E") (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (A1') (A2") (E") (E") (A1") (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (E') (E') (E') (E') (E") (E") (A2') (E") (E") (A2") (A1') (A1") (E') (E') (A1") (A2") (A2') (E") (E") (E') (E') (A2') (A2') (A1') (E") (E") (A1") (E') (E') (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A2") (E') (E') (A1') (E") (E") (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (E") (E") (A2') (A1") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E") (E") (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (E") (E") (A2") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A2') (E') (E') (A1") (A2') (A1') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E") (E") (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -256.11900-256.11900 -30.07403 -30.07403 -25.93479 Alpha occ. eigenvalues -- -25.93479 -25.93478 -25.93478 -25.93156 -25.93154 Alpha occ. eigenvalues -- -19.24232 -19.24232 -19.24231 -19.24231 -19.24231 Alpha occ. eigenvalues -- -19.24231 -19.20326 -19.20325 -19.20325 -10.32567 Alpha occ. eigenvalues -- -10.32567 -10.32567 -10.32567 -10.32567 -10.32567 Alpha occ. eigenvalues -- -10.31306 -10.31306 -10.31306 -3.48229 -3.48175 Alpha occ. eigenvalues -- -2.25550 -2.25550 -2.25510 -2.25510 -2.25417 Alpha occ. eigenvalues -- -2.24941 -1.17939 -1.17932 -1.17875 -1.17875 Alpha occ. eigenvalues -- -1.17873 -1.17873 -1.13654 -1.13601 -1.13601 Alpha occ. eigenvalues -- -0.66189 -0.62251 -0.59783 -0.59783 -0.59604 Alpha occ. eigenvalues -- -0.59604 -0.59004 -0.58205 -0.58205 -0.53090 Alpha occ. eigenvalues -- -0.52416 -0.51000 -0.51000 -0.50880 -0.50880 Alpha occ. eigenvalues -- -0.50775 -0.50670 -0.50126 -0.50126 -0.49466 Alpha occ. eigenvalues -- -0.49466 -0.49001 -0.48813 -0.48471 -0.48471 Alpha occ. eigenvalues -- -0.47323 -0.47323 -0.47163 -0.47163 -0.46462 Alpha occ. eigenvalues -- -0.46462 -0.46385 -0.45582 -0.44192 -0.43481 Alpha occ. eigenvalues -- -0.43481 -0.31569 -0.31569 -0.31452 -0.30025 Alpha occ. eigenvalues -- -0.30025 -0.28818 -0.23656 -0.23656 Alpha virt. eigenvalues -- -0.08577 -0.07804 -0.07804 -0.06007 -0.05559 Alpha virt. eigenvalues -- -0.05559 -0.05046 -0.05046 -0.04579 -0.04457 Alpha virt. eigenvalues -- -0.04457 -0.03767 -0.02949 -0.02949 -0.02883 Alpha virt. eigenvalues -- -0.01816 -0.01816 0.00512 0.00767 0.01857 Alpha virt. eigenvalues -- 0.01857 0.03180 0.08121 0.08121 0.12620 Alpha virt. eigenvalues -- 0.12620 0.13907 0.16663 0.16663 0.20834 Alpha virt. eigenvalues -- 0.20834 0.22105 0.22133 0.22316 0.22316 Alpha virt. eigenvalues -- 0.24087 0.24977 0.26307 0.27241 0.27241 Alpha virt. eigenvalues -- 0.27517 0.28381 0.28381 0.28618 0.28742 Alpha virt. eigenvalues -- 0.31892 0.31892 0.32425 0.33790 0.33790 Alpha virt. eigenvalues -- 0.35736 0.35736 0.39743 0.39743 0.40092 Alpha virt. eigenvalues -- 0.40357 0.42388 0.42388 0.43096 0.43231 Alpha virt. eigenvalues -- 0.45541 0.45541 0.45881 0.47057 0.47057 Alpha virt. eigenvalues -- 0.48022 0.48022 0.48723 0.48723 0.49536 Alpha virt. eigenvalues -- 0.51006 0.51006 0.51115 0.51693 0.54425 Alpha virt. eigenvalues -- 0.54644 0.54644 0.55956 0.55956 0.57396 Alpha virt. eigenvalues -- 0.60083 0.60728 0.60728 0.63204 0.63630 Alpha virt. eigenvalues -- 0.63630 0.64265 0.66501 0.66501 0.66535 Alpha virt. eigenvalues -- 0.69903 0.71318 0.71318 0.73289 0.73289 Alpha virt. eigenvalues -- 0.73993 0.79844 0.79844 0.80135 0.80135 Alpha virt. eigenvalues -- 0.83585 0.83585 0.85112 0.85403 0.85835 Alpha virt. eigenvalues -- 0.85835 0.86614 0.86614 0.89454 0.90427 Alpha virt. eigenvalues -- 0.90427 0.92230 0.92230 0.95978 0.96276 Alpha virt. eigenvalues -- 1.04880 1.22351 1.24605 1.24605 1.29524 Alpha virt. eigenvalues -- 1.29524 1.35625 1.35625 1.36773 1.37443 Alpha 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-0.007227 -0.007227 -0.000266 -0.000266 -0.003238 4.825634 13 C -0.007227 -0.000195 -0.000266 -0.003238 -0.000266 -0.008325 14 C -0.000195 -0.007227 -0.003238 -0.000266 -0.000266 -0.008325 15 O -0.000001 0.001289 0.000180 -0.000015 -0.000015 -0.003657 16 O 0.001289 -0.000001 -0.000015 0.000180 -0.000015 -0.003657 17 O 0.001289 0.001289 -0.000015 -0.000015 0.000180 0.585567 18 O -0.000001 0.001289 0.585567 -0.003657 -0.003657 -0.000015 19 O 0.001289 -0.000001 -0.003657 0.585567 -0.003657 -0.000015 20 O 0.001289 0.001289 -0.003657 -0.003657 0.585567 0.000180 13 14 15 16 17 18 1 Fe 0.364210 0.364210 -0.045432 -0.045432 -0.045432 0.000580 2 Fe -0.012313 -0.012313 0.000580 0.000580 0.000580 -0.045432 3 C -0.032794 -0.032794 -0.005428 -0.005428 -0.000198 -0.005428 4 C 0.005135 -0.032794 -0.005428 -0.000198 -0.005428 -0.005428 5 C -0.032794 0.005135 -0.000198 -0.005428 -0.005428 -0.000198 6 O -0.007227 -0.007227 0.001289 0.001289 -0.000001 0.001289 7 O -0.007227 -0.000195 -0.000001 0.001289 0.001289 -0.000001 8 O -0.000195 -0.007227 0.001289 -0.000001 0.001289 0.001289 9 C -0.000266 -0.003238 0.000180 -0.000015 -0.000015 0.585567 10 C -0.003238 -0.000266 -0.000015 0.000180 -0.000015 -0.003657 11 C -0.000266 -0.000266 -0.000015 -0.000015 0.000180 -0.003657 12 C -0.008325 -0.008325 -0.003657 -0.003657 0.585567 -0.000015 13 C 4.825634 -0.008325 -0.003657 0.585567 -0.003657 -0.000015 14 C -0.008325 4.825634 0.585567 -0.003657 -0.003657 0.000180 15 O -0.003657 0.585567 7.607031 0.000244 0.000244 -0.000005 16 O 0.585567 -0.003657 0.000244 7.607031 0.000244 0.000000 17 O -0.003657 -0.003657 0.000244 0.000244 7.607031 0.000000 18 O -0.000015 0.000180 -0.000005 0.000000 0.000000 7.607031 19 O 0.000180 -0.000015 0.000000 -0.000005 0.000000 0.000244 20 O -0.000015 -0.000015 0.000000 0.000000 -0.000005 0.000244 19 20 1 Fe 0.000580 0.000580 2 Fe -0.045432 -0.045432 3 C -0.005428 -0.000198 4 C -0.000198 -0.005428 5 C -0.005428 -0.005428 6 O 0.001289 -0.000001 7 O 0.001289 0.001289 8 O -0.000001 0.001289 9 C -0.003657 -0.003657 10 C 0.585567 -0.003657 11 C -0.003657 0.585567 12 C -0.000015 0.000180 13 C 0.000180 -0.000015 14 C -0.000015 -0.000015 15 O 0.000000 0.000000 16 O -0.000005 0.000000 17 O 0.000000 -0.000005 18 O 0.000244 0.000244 19 O 7.607031 0.000244 20 O 0.000244 7.607031 Mulliken atomic charges: 1 1 Fe -0.696924 2 Fe -0.696924 3 C 0.198769 4 C 0.198769 5 C 0.198769 6 O -0.148145 7 O -0.148145 8 O -0.148145 9 C 0.339586 10 C 0.339586 11 C 0.339586 12 C 0.339586 13 C 0.339586 14 C 0.339586 15 O -0.132590 16 O -0.132590 17 O -0.132590 18 O -0.132590 19 O -0.132590 20 O -0.132590 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.696924 2 Fe -0.696924 3 C 0.198769 4 C 0.198769 5 C 0.198769 6 O -0.148145 7 O -0.148145 8 O -0.148145 9 C 0.339586 10 C 0.339586 11 C 0.339586 12 C 0.339586 13 C 0.339586 14 C 0.339586 15 O -0.132590 16 O -0.132590 17 O -0.132590 18 O -0.132590 19 O -0.132590 20 O -0.132590 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4792.1814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.6612 YY= -135.6612 ZZ= -126.1503 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1703 YY= -3.1703 ZZ= 6.3406 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.8464 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.8464 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1541.8511 YYYY= -1541.8511 ZZZZ= -2857.8959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -513.9504 XXZZ= -776.6224 YYZZ= -776.6224 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.476737548400D+03 E-N=-1.336152913064D+04 KE= 3.539895953367D+03 Symmetry A1 KE= 1.535618565766D+03 Symmetry A2 KE= 2.829733380713D+02 Symmetry B1 KE= 3.826543160874D+02 Symmetry B2 KE= 1.338649733442D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -256.118999 325.679413 2 (A2")--O -256.118998 325.679641 3 (A2")--O -30.074028 59.931891 4 (A1')--O -30.074028 59.931678 5 (E")--O -25.934790 58.826494 6 (E")--O -25.934790 58.826494 7 (E')--O -25.934780 58.827710 8 (E')--O -25.934780 58.827710 9 (A1')--O -25.931556 58.826491 10 (A2")--O -25.931545 58.830103 11 (A1')--O -19.242317 29.082701 12 (A2")--O -19.242316 29.082757 13 (E')--O -19.242312 29.083075 14 (E')--O -19.242312 29.083075 15 (E")--O -19.242310 29.083194 16 (E")--O -19.242310 29.083194 17 (A1')--O -19.203257 29.082954 18 (E')--O -19.203249 29.083585 19 (E')--O -19.203249 29.083585 20 (E')--O -10.325672 15.936304 21 (E')--O -10.325672 15.936304 22 (A2")--O -10.325671 15.936370 23 (E")--O -10.325670 15.936450 24 (E")--O -10.325670 15.936450 25 (A1')--O -10.325669 15.936462 26 (A1')--O -10.313062 15.939794 27 (E')--O -10.313062 15.939922 28 (E')--O -10.313062 15.939922 29 (A1')--O -3.482287 12.702596 30 (A2")--O -3.481748 12.715475 31 (E')--O -2.255502 11.092217 32 (E')--O -2.255502 11.092217 33 (E")--O -2.255099 11.106043 34 (E")--O -2.255099 11.106043 35 (A1')--O -2.254172 11.037641 36 (A2")--O -2.249411 11.143709 37 (A1')--O -1.179387 2.927385 38 (A2")--O -1.179321 2.929136 39 (E')--O -1.178754 2.936819 40 (E')--O -1.178754 2.936819 41 (E")--O -1.178729 2.937296 42 (E")--O -1.178729 2.937296 43 (A1')--O -1.136538 2.867429 44 (E')--O -1.136011 2.874424 45 (E')--O -1.136011 2.874424 46 (A1')--O -0.661894 1.922828 47 (A2")--O -0.622515 2.272259 48 (E')--O -0.597832 2.620503 49 (E')--O -0.597832 2.620503 50 (E")--O -0.596038 2.687341 51 (E")--O -0.596038 2.687341 52 (A1')--O -0.590039 2.606856 53 (E')--O -0.582046 2.591231 54 (E')--O -0.582046 2.591231 55 (A2")--O -0.530896 2.200821 56 (A1')--O -0.524157 2.453870 57 (E")--O -0.509995 1.878211 58 (E")--O -0.509995 1.878211 59 (E')--O -0.508800 1.925461 60 (E')--O -0.508800 1.925461 61 (A2")--O -0.507752 1.917473 62 (A1')--O -0.506695 1.983808 63 (E')--O -0.501256 2.020397 64 (E')--O -0.501256 2.020397 65 (E")--O -0.494662 2.019730 66 (E")--O -0.494662 2.019730 67 (A2')--O -0.490013 2.034227 68 (A1")--O -0.488135 2.073640 69 (E')--O -0.484711 2.589137 70 (E')--O -0.484711 2.589137 71 (E")--O -0.473226 2.731444 72 (E")--O -0.473226 2.731444 73 (E')--O -0.471634 2.350190 74 (E')--O -0.471634 2.350190 75 (E")--O -0.464620 2.106893 76 (E")--O -0.464620 2.106893 77 (A1')--O -0.463849 2.368529 78 (A2')--O -0.455816 2.039979 79 (A2")--O -0.441923 2.211394 80 (E')--O -0.434811 2.225547 81 (E')--O -0.434811 2.225547 82 (E')--O -0.315690 5.156430 83 (E')--O -0.315690 5.156430 84 (A1')--O -0.314518 5.205896 85 (E")--O -0.300254 5.682889 86 (E")--O -0.300254 5.682889 87 (A2")--O -0.288182 5.060807 88 (E")--O -0.236564 4.417045 89 (E")--O -0.236564 4.417045 90 (A2")--V -0.085774 4.165237 91 (E')--V -0.078043 3.026639 92 (E')--V -0.078043 3.026639 93 (A1')--V -0.060071 3.126040 94 (E')--V -0.055591 3.800683 95 (E')--V -0.055591 3.800683 96 (E")--V -0.050457 3.392804 97 (E")--V -0.050457 3.392804 98 (A2')--V -0.045789 2.114167 99 (E')--V -0.044568 5.463846 100 (E')--V -0.044568 5.463846 101 (A2")--V -0.037667 2.441175 102 (E")--V -0.029485 2.876445 103 (E")--V -0.029485 2.876445 104 (A1")--V -0.028833 2.130723 105 (E')--V -0.018165 2.236705 106 (E')--V -0.018165 2.236705 107 (A2')--V 0.005120 2.238969 108 (A1')--V 0.007670 0.522055 109 (E")--V 0.018570 3.695852 110 (E")--V 0.018570 3.695852 111 (A2")--V 0.031804 0.564567 112 (E')--V 0.081215 0.818076 113 (E')--V 0.081215 0.818076 114 (E")--V 0.126201 1.213364 115 (E")--V 0.126201 1.213364 116 (A1')--V 0.139073 0.960998 117 (E')--V 0.166628 1.011011 118 (E')--V 0.166628 1.011011 119 (E')--V 0.208341 0.884081 120 (E')--V 0.208341 0.884081 121 (A1')--V 0.221053 1.326856 122 (A2")--V 0.221330 0.923915 123 (E")--V 0.223159 0.900924 124 (E")--V 0.223159 0.900924 125 (A1')--V 0.240870 0.935189 126 (A2")--V 0.249772 1.155033 127 (A2')--V 0.263071 0.925421 128 (E')--V 0.272407 0.900270 129 (E')--V 0.272407 0.900270 130 (A1')--V 0.275175 0.895344 131 (E")--V 0.283809 0.930069 132 (E")--V 0.283809 0.930069 133 (A2")--V 0.286177 1.009900 134 (A1")--V 0.287420 0.837942 135 (E")--V 0.318918 0.964405 136 (E")--V 0.318918 0.964405 137 (A1')--V 0.324247 1.790550 138 (E')--V 0.337895 0.979047 139 (E')--V 0.337895 0.979047 140 (E')--V 0.357364 1.153344 141 (E')--V 0.357364 1.153344 142 (E")--V 0.397432 1.142350 143 (E")--V 0.397432 1.142350 144 (A2')--V 0.400919 1.138680 145 (A1')--V 0.403572 2.500852 146 (E')--V 0.423876 1.286677 147 (E')--V 0.423876 1.286677 148 (A1')--V 0.430964 2.711629 149 (A2")--V 0.432309 2.508624 150 (E')--V 0.455412 2.569552 151 (E')--V 0.455412 2.569552 152 (A2")--V 0.458805 1.908611 153 (E')--V 0.470570 1.839132 154 (E')--V 0.470570 1.839132 155 (E")--V 0.480221 2.874755 156 (E")--V 0.480221 2.874755 157 (E")--V 0.487228 1.605498 158 (E")--V 0.487228 1.605498 159 (A1')--V 0.495360 1.422541 160 (E')--V 0.510059 1.860189 161 (E')--V 0.510059 1.860189 162 (A2")--V 0.511146 1.828278 163 (A1')--V 0.516926 1.790061 164 (A2")--V 0.544251 2.823349 165 (E')--V 0.546437 2.400740 166 (E')--V 0.546437 2.400740 167 (E")--V 0.559564 1.707399 168 (E")--V 0.559564 1.707399 169 (A1")--V 0.573961 1.496279 170 (A1')--V 0.600829 1.775793 171 (E')--V 0.607278 2.238314 172 (E')--V 0.607278 2.238314 173 (A2")--V 0.632044 1.467818 174 (E")--V 0.636300 2.078582 175 (E")--V 0.636300 2.078582 176 (A1')--V 0.642654 2.759729 177 (E')--V 0.665010 1.784974 178 (E')--V 0.665010 1.784974 179 (A2')--V 0.665354 1.384098 180 (A2")--V 0.699033 1.831660 181 (E")--V 0.713178 1.613370 182 (E")--V 0.713178 1.613370 183 (E')--V 0.732889 2.279022 184 (E')--V 0.732889 2.279022 185 (A2')--V 0.739934 1.619666 186 (E')--V 0.798442 2.476756 187 (E')--V 0.798442 2.476756 188 (E")--V 0.801346 3.323722 189 (E")--V 0.801346 3.323722 190 (E")--V 0.835846 2.128644 191 (E")--V 0.835846 2.128644 192 (A1')--V 0.851120 4.200053 193 (A2")--V 0.854031 3.418691 194 (E")--V 0.858346 3.280751 195 (E")--V 0.858346 3.280751 196 (E')--V 0.866140 3.400437 197 (E')--V 0.866140 3.400437 198 (A1')--V 0.894545 4.224727 199 (E')--V 0.904266 2.050686 200 (E')--V 0.904266 2.050686 201 (E')--V 0.922296 2.266933 202 (E')--V 0.922296 2.266933 203 (A2")--V 0.959782 2.333602 204 (A1')--V 0.962756 2.181729 205 (A1')--V 1.048804 2.276886 206 (A2")--V 1.223512 3.546056 207 (E")--V 1.246052 3.661555 208 (E")--V 1.246052 3.661555 209 (E')--V 1.295236 3.507994 210 (E')--V 1.295236 3.507994 211 (E')--V 1.356246 3.942201 212 (E')--V 1.356246 3.942201 213 (A2')--V 1.367728 3.586123 214 (A1')--V 1.374428 3.727730 215 (A2")--V 1.386192 4.348374 216 (E")--V 1.411092 3.787661 217 (E")--V 1.411092 3.787661 218 (A1")--V 1.425155 3.730379 219 (E")--V 1.426234 3.725146 220 (E")--V 1.426234 3.725146 221 (A1')--V 1.431726 3.802479 222 (E')--V 1.436083 3.717256 223 (E')--V 1.436083 3.717256 224 (E')--V 1.442536 4.456780 225 (E')--V 1.442536 4.456780 226 (A2")--V 1.478547 3.642322 227 (A1')--V 1.485812 3.795032 228 (E")--V 1.492048 3.823242 229 (E")--V 1.492048 3.823242 230 (E')--V 1.502074 4.005109 231 (E')--V 1.502074 4.005109 232 (E')--V 1.513797 4.089357 233 (E')--V 1.513797 4.089357 234 (E')--V 1.540632 3.916741 235 (E')--V 1.540632 3.916741 236 (E")--V 1.553278 3.971809 237 (E")--V 1.553278 3.971809 238 (A2')--V 1.563678 3.956199 239 (E")--V 1.575486 3.765924 240 (E")--V 1.575486 3.765924 241 (A2")--V 1.576065 3.961224 242 (A1')--V 1.586406 3.782983 243 (A1")--V 1.596213 2.902581 244 (E')--V 1.598108 3.879712 245 (E')--V 1.598108 3.879712 246 (A1")--V 1.603207 3.141670 247 (A2")--V 1.603837 4.552337 248 (A2')--V 1.607371 3.083157 249 (E")--V 1.619130 3.551195 250 (E")--V 1.619130 3.551195 251 (E')--V 1.620395 3.351515 252 (E')--V 1.620395 3.351515 253 (A2')--V 1.624144 3.363993 254 (A2')--V 1.662300 3.142459 255 (A1')--V 1.662394 3.712720 256 (E")--V 1.665695 3.984457 257 (E")--V 1.665695 3.984457 258 (A1")--V 1.667731 2.979281 259 (E')--V 1.677019 3.960560 260 (E')--V 1.677019 3.960560 261 (E')--V 1.808376 3.212067 262 (E')--V 1.808376 3.212067 263 (A2")--V 1.810409 3.708359 264 (E")--V 1.812709 3.257596 265 (E")--V 1.812709 3.257596 266 (A1')--V 1.858079 3.450957 267 (E")--V 1.999977 4.093935 268 (E")--V 1.999977 4.093935 269 (E')--V 2.055784 4.203806 270 (E')--V 2.055784 4.203806 271 (A2")--V 2.063216 4.711317 272 (A1')--V 2.080217 5.427233 273 (E")--V 2.115350 6.278632 274 (E")--V 2.115350 6.278632 275 (E')--V 2.126582 4.701236 276 (E')--V 2.126582 4.701236 277 (A2")--V 2.167581 7.019653 278 (A2")--V 2.180878 4.417314 279 (E')--V 2.214256 5.015683 280 (E')--V 2.214256 5.015683 281 (A1')--V 2.234834 4.383061 282 (E")--V 2.297107 4.869298 283 (E")--V 2.297107 4.869298 284 (E")--V 2.303695 4.379198 285 (E")--V 2.303695 4.379198 286 (A1')--V 2.335171 8.144268 287 (E')--V 2.389611 5.015419 288 (E')--V 2.389611 5.015419 289 (A1')--V 2.406085 4.424079 290 (E')--V 2.445995 4.182337 291 (E')--V 2.445995 4.182337 292 (A1')--V 2.518606 5.244423 293 (E")--V 2.534451 5.208849 294 (E")--V 2.534451 5.208849 295 (E')--V 2.538151 6.126873 296 (E')--V 2.538151 6.126873 297 (A2")--V 2.541884 5.823064 298 (A1")--V 2.574677 5.537599 299 (E")--V 2.582049 4.384741 300 (E")--V 2.582049 4.384741 301 (A2')--V 2.582626 4.291251 302 (A1")--V 2.582971 4.263499 303 (E')--V 2.583472 4.388783 304 (E')--V 2.583472 4.388783 305 (A1')--V 2.584867 4.783809 306 (A2")--V 2.588192 4.327758 307 (E')--V 2.588618 4.737314 308 (E')--V 2.588618 4.737314 309 (E")--V 2.592286 4.484200 310 (E")--V 2.592286 4.484200 311 (A1')--V 2.605113 6.094249 312 (E")--V 2.606702 6.325598 313 (E")--V 2.606702 6.325598 314 (E')--V 2.624403 6.233917 315 (E')--V 2.624403 6.233917 316 (A2")--V 2.640948 6.598183 317 (E')--V 2.651210 6.462290 318 (E')--V 2.651210 6.462290 319 (A2')--V 2.652060 6.593228 320 (E")--V 2.661443 6.256491 321 (E")--V 2.661443 6.256491 322 (A1")--V 2.662837 5.348222 323 (A1')--V 2.663092 5.121763 324 (E')--V 2.663809 6.214673 325 (E')--V 2.663809 6.214673 326 (E')--V 2.674285 5.464027 327 (E')--V 2.674285 5.464027 328 (E")--V 2.691362 5.754993 329 (E")--V 2.691362 5.754993 330 (A2')--V 2.715784 6.602576 331 (E")--V 2.736799 6.681581 332 (E")--V 2.736799 6.681581 333 (A2")--V 2.747908 6.730151 334 (E')--V 2.805541 6.905671 335 (E')--V 2.805541 6.905671 336 (A1')--V 2.836868 7.166597 337 (A2")--V 2.916671 7.441714 338 (A1')--V 2.931536 7.637420 339 (E')--V 2.960875 7.091528 340 (E')--V 2.960875 7.091528 341 (E")--V 2.971298 7.375418 342 (E")--V 2.971298 7.375418 343 (A2')--V 3.192499 5.199030 344 (E')--V 3.193156 7.007454 345 (E')--V 3.193156 7.007454 346 (A1")--V 3.202939 5.184829 347 (A2')--V 3.205333 5.213670 348 (A1')--V 3.211179 8.246960 349 (E")--V 3.213674 6.691624 350 (E")--V 3.213674 6.691624 351 (E')--V 3.221310 6.174013 352 (E')--V 3.221310 6.174013 353 (A2")--V 3.223044 8.159190 354 (E')--V 3.238944 6.205002 355 (E')--V 3.238944 6.205002 356 (E")--V 3.242559 6.120589 357 (E")--V 3.242559 6.120589 358 (A2")--V 3.245124 6.013096 359 (E')--V 3.264443 6.138261 360 (E')--V 3.264443 6.138261 361 (A1')--V 3.272404 5.484078 362 (E")--V 3.273788 5.498612 363 (E")--V 3.273788 5.498612 364 (A2")--V 3.277899 5.703185 365 (E')--V 3.294087 6.641286 366 (E')--V 3.294087 6.641286 367 (A1')--V 3.350014 8.173963 368 (E")--V 3.350600 5.984624 369 (E")--V 3.350600 5.984624 370 (E")--V 3.625552 11.237904 371 (E")--V 3.625552 11.237904 372 (A2")--V 3.699529 11.440822 373 (E')--V 3.701092 10.846892 374 (E')--V 3.701092 10.846892 375 (A1')--V 3.784738 11.240210 376 (E')--V 3.867357 10.486708 377 (E')--V 3.867357 10.486708 378 (A2")--V 3.872175 12.200955 379 (A1')--V 3.968808 12.085326 380 (E")--V 3.988699 10.316190 381 (E")--V 3.988699 10.316190 382 (A1')--V 4.226533 7.498808 383 (E')--V 4.317551 7.724413 384 (E')--V 4.317551 7.724413 385 (A2")--V 4.455619 9.746276 386 (A1')--V 4.486677 10.160609 387 (E')--V 4.514707 9.101803 388 (E')--V 4.514707 9.101803 389 (E")--V 4.517113 9.212704 390 (E")--V 4.517113 9.212704 391 (E")--V 22.101601 55.772152 392 (E")--V 22.101601 55.772152 393 (E')--V 22.108830 55.788989 394 (E')--V 22.108830 55.788989 395 (A1')--V 22.126893 55.810428 396 (A2")--V 22.141621 55.829866 397 (E')--V 22.238973 55.901541 398 (E')--V 22.238973 55.901541 399 (A1')--V 22.350925 56.029546 400 (E")--V 43.405629 108.590398 401 (E")--V 43.405629 108.590398 402 (E')--V 43.425740 108.607678 403 (E')--V 43.425740 108.607678 404 (A1')--V 43.512062 108.696500 405 (E')--V 43.516963 108.671212 406 (E')--V 43.516963 108.671212 407 (A2")--V 43.523363 108.712726 408 (A1')--V 43.702867 108.861974 Total kinetic energy from orbitals= 3.539895953367D+03 1|1|UNPC-THINKPADT400S|SP|RB3LYP|TZVP|C9Fe2O9|KLUEFERS|23-Jan-2011|0|| # b3lyp geom=connectivity symm=loose tzvp pop=full||Title Card Require d||0,1|Fe,0,0.,0.,1.267323|Fe,0,0.,0.,-1.267323|C,0,0.,1.564368,0.|C,0 ,-1.354783,-0.782184,0.|C,0,1.354783,-0.782184,0.|O,0,0.,2.727226,0.|O ,0,2.361847,-1.363613,0.|O,0,-2.361847,-1.363613,0.|C,0,-1.368512,0.79 0111,-2.198092|C,0,1.368512,0.790111,-2.198092|C,0,0.,-1.580221,-2.198 092|C,0,0.,-1.580221,2.198092|C,0,1.368512,0.790111,2.198092|C,0,-1.36 8512,0.790111,2.198092|O,0,-2.195961,1.267838,2.816116|O,0,2.195961,1. 267838,2.816116|O,0,0.,-2.535677,2.816116|O,0,-2.195961,1.267838,-2.81 6116|O,0,2.195961,1.267838,-2.816116|O,0,0.,-2.535677,-2.816116||Versi on=IA32W-G09RevA.02|State=1-A1'|HF=-3547.9772298|RMSD=4.486e-009|Dipol e=0.,0.,0.|Quadrupole=-2.3570367,-2.3570367,4.7140734,0.,0.,0.|PG=D03H [C3(Fe1.Fe1),3C2(.C1O1),3SGV(C2O2)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 23 10:42:04 2011.