Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq. chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity pseudo=read gfinput ---------------------------------------------------------- 1/14=-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=7,11=2,16=1,17=8,24=10,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------------------- Fe Complex Opt + Freq --------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 Fe -0.18576 -0.20124 0. C 1.74424 -0.20124 0. O 3.06424 -0.20124 0. C -0.18576 -0.20124 -1.93 O -0.18576 -0.20124 -3.25 C -0.18576 1.72876 0. O -0.18576 3.04876 0. C -2.11576 -0.20124 0. O -3.43576 -0.20124 0. C -0.18576 -0.20124 1.93 O -0.18576 -0.20124 3.25 C -0.18576 -2.13124 0. O -0.18576 -3.45124 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.93 estimate D2E/DX2 ! ! R2 R(1,4) 1.93 estimate D2E/DX2 ! ! R3 R(1,6) 1.93 estimate D2E/DX2 ! ! R4 R(1,8) 1.93 estimate D2E/DX2 ! ! R5 R(1,10) 1.93 estimate D2E/DX2 ! ! R6 R(1,12) 1.93 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.32 estimate D2E/DX2 ! ! R12 R(12,13) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,12) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,12) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,12) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,8,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,1,12,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,6,7,3,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,8,9,5,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,12,13,3,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,8,4,-2) 180.0 estimate D2E/DX2 ! ! A23 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(6,1,12,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,3,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,5,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,12,13,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,12,4) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,10,6) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,12,10) 90.0 estimate D2E/DX2 ! ! D5 D(4,1,8,6) -90.0 estimate D2E/DX2 ! ! D6 D(4,1,12,8) -90.0 estimate D2E/DX2 ! ! D7 D(6,1,10,8) 90.0 estimate D2E/DX2 ! ! D8 D(8,1,12,10) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.744241 -0.201238 0.000000 3 8 0 3.064241 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.930000 5 8 0 -0.185759 -0.201238 -3.250000 6 6 0 -0.185759 1.728762 0.000000 7 8 0 -0.185759 3.048762 0.000000 8 6 0 -2.115759 -0.201238 0.000000 9 8 0 -3.435759 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.930000 11 8 0 -0.185759 -0.201238 3.250000 12 6 0 -0.185759 -2.131238 0.000000 13 8 0 -0.185759 -3.451238 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.930000 0.000000 3 O 3.250000 1.320000 0.000000 4 C 1.930000 2.729432 3.779868 0.000000 5 O 3.250000 3.779868 4.596194 1.320000 0.000000 6 C 1.930000 2.729432 3.779868 2.729432 3.779868 7 O 3.250000 3.779868 4.596194 3.779868 4.596194 8 C 1.930000 3.860000 5.180000 2.729432 3.779868 9 O 3.250000 5.180000 6.500000 3.779868 4.596194 10 C 1.930000 2.729432 3.779868 3.860000 5.180000 11 O 3.250000 3.779868 4.596194 5.180000 6.500000 12 C 1.930000 2.729432 3.779868 2.729432 3.779868 13 O 3.250000 3.779868 4.596194 3.779868 4.596194 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.729432 3.779868 0.000000 9 O 3.779868 4.596194 1.320000 0.000000 10 C 2.729432 3.779868 2.729432 3.779868 0.000000 11 O 3.779868 4.596194 3.779868 4.596194 1.320000 12 C 3.860000 5.180000 2.729432 3.779868 2.729432 13 O 5.180000 6.500000 3.779868 4.596194 3.779868 11 12 13 11 O 0.000000 12 C 3.779868 0.000000 13 O 4.596194 1.320000 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.930000 3 8 0 0.000000 0.000000 3.250000 4 6 0 0.000000 1.930000 0.000000 5 8 0 0.000000 3.250000 0.000000 6 6 0 -1.930000 0.000000 0.000000 7 8 0 -3.250000 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.930000 9 8 0 0.000000 0.000000 -3.250000 10 6 0 0.000000 -1.930000 0.000000 11 8 0 0.000000 -3.250000 0.000000 12 6 0 1.930000 0.000000 0.000000 13 8 0 3.250000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913768 0.5913768 0.5913768 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 26 16 D and up 1 392.6149787 -10.00000000 0.00000000 2 71.1756979 -63.26675180 0.00000000 2 17.7320281 -10.96133380 0.00000000 S - D 0 126.0571895 3.00000000 0.00000000 1 138.1264251 18.17291370 0.00000000 2 54.2098858 339.12311640 0.00000000 2 9.2837966 317.10680120 0.00000000 2 8.6289082 -207.34216490 0.00000000 P - D 0 83.1759490 5.00000000 0.00000000 1 106.0559938 5.95359300 0.00000000 2 42.8284937 294.26655270 0.00000000 2 8.7701805 154.42446350 0.00000000 2 8.0397818 -95.31642490 0.00000000 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1826000000D+01 -0.6917415912D-01 0.7135000000D+00 -0.2351470918D+00 0.1021000000D+00 0.1113736538D+01 S 3 1.00 0.000000000000 0.6422000000D+01 -0.3927882259D+00 0.1826000000D+01 0.7712643508D+00 0.7135000000D+00 0.4920228324D+00 S 1 1.00 0.000000000000 0.3630000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1948000000D+02 -0.4702820002D-01 0.2389000000D+01 0.6248841003D+00 0.7795000000D+00 0.4722542002D+00 P 1 1.00 0.000000000000 0.7400000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2200000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.3708000000D+02 0.3290000268D-01 0.1010000000D+02 0.1787418146D+00 0.3220000000D+01 0.4487657366D+00 0.9628000000D+00 0.5876361479D+00 D 1 1.00 0.000000000000 0.2262000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 791.7514036555 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6609. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.70D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -802.384172832 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.64353 -19.64353 -19.64344 -19.64344 -19.64344 Alpha occ. eigenvalues -- -19.64342 -10.75357 -10.75357 -10.75357 -10.75355 Alpha occ. eigenvalues -- -10.75355 -10.75350 -3.98264 -2.75783 -2.75783 Alpha occ. eigenvalues -- -2.75783 -1.43578 -1.43465 -1.43465 -1.43465 Alpha occ. eigenvalues -- -1.43433 -1.43433 -1.04272 -0.96462 -0.96462 Alpha occ. eigenvalues -- -0.96462 -0.96006 -0.96006 -0.86138 -0.84068 Alpha occ. eigenvalues -- -0.84068 -0.82632 -0.82632 -0.82632 -0.81960 Alpha occ. eigenvalues -- -0.81960 -0.81960 -0.77880 -0.77880 -0.77880 Alpha occ. eigenvalues -- -0.77151 -0.77151 -0.77151 -0.76965 -0.76965 Alpha occ. eigenvalues -- -0.76965 -0.73360 -0.73360 -0.73360 Alpha virt. eigenvalues -- -0.49205 -0.49205 -0.48930 -0.48930 -0.48930 Alpha virt. eigenvalues -- -0.47904 -0.47904 -0.47904 -0.46122 -0.46122 Alpha virt. eigenvalues -- -0.46122 -0.42046 -0.42046 -0.42046 -0.30313 Alpha virt. eigenvalues -- -0.24529 -0.24529 -0.24529 -0.14250 -0.11311 Alpha virt. eigenvalues -- -0.11311 -0.11311 -0.07253 -0.07253 -0.03849 Alpha virt. eigenvalues -- -0.03849 -0.03849 0.10269 0.10269 0.10269 Alpha virt. eigenvalues -- 0.14022 0.14022 0.19725 0.21614 0.21614 Alpha virt. eigenvalues -- 0.21614 0.23111 0.23111 0.23111 0.25482 Alpha virt. eigenvalues -- 0.25482 0.25482 0.36952 0.36952 0.36952 Alpha virt. eigenvalues -- 0.41028 0.41028 0.41028 0.41621 0.48882 Alpha virt. eigenvalues -- 0.48882 0.55958 0.55958 0.55958 0.57737 Alpha virt. eigenvalues -- 0.60506 0.60506 0.60506 0.62521 0.62521 Alpha virt. eigenvalues -- 0.63282 0.63282 0.63282 0.71064 0.71064 Alpha virt. eigenvalues -- 0.71064 0.74009 0.74009 0.74009 0.79782 Alpha virt. eigenvalues -- 0.79782 0.79782 0.94545 0.94545 0.99634 Alpha virt. eigenvalues -- 1.04841 1.04841 1.04841 1.09383 1.09383 Alpha virt. eigenvalues -- 1.09383 1.14629 1.14629 1.14629 1.14736 Alpha virt. eigenvalues -- 1.14736 1.14736 1.14804 1.15583 1.15583 Alpha virt. eigenvalues -- 1.16482 1.19399 1.19399 1.19399 1.23816 Alpha virt. eigenvalues -- 1.23816 1.29454 1.29454 1.29454 1.30602 Alpha virt. eigenvalues -- 1.30602 1.30602 1.41907 1.41907 1.49175 Alpha virt. eigenvalues -- 1.49541 1.49541 1.49998 1.50530 1.50530 Alpha virt. eigenvalues -- 1.50530 1.50837 1.50837 1.50837 1.59063 Alpha virt. eigenvalues -- 1.59063 1.76892 1.76892 1.76892 1.82061 Alpha virt. eigenvalues -- 2.01862 2.01862 2.01862 2.02185 2.02185 Alpha virt. eigenvalues -- 2.02185 2.04403 2.04403 2.04403 2.17799 Alpha virt. eigenvalues -- 2.17799 2.17799 2.18149 2.18149 2.48170 Alpha virt. eigenvalues -- 2.52185 2.52185 2.52185 2.56729 2.56729 Alpha virt. eigenvalues -- 32.66534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 15.010860 0.198157 0.001351 0.198157 0.001351 0.198157 2 C 0.198157 4.868007 0.509494 -0.005676 -0.000616 -0.005676 3 O 0.001351 0.509494 7.594171 -0.000616 -0.000002 -0.000616 4 C 0.198157 -0.005676 -0.000616 4.868007 0.509494 -0.005676 5 O 0.001351 -0.000616 -0.000002 0.509494 7.594171 -0.000616 6 C 0.198157 -0.005676 -0.000616 -0.005676 -0.000616 4.868007 7 O 0.001351 -0.000616 -0.000002 -0.000616 -0.000002 0.509494 8 C 0.198157 -0.021050 0.000016 -0.005676 -0.000616 -0.005676 9 O 0.001351 0.000016 0.000000 -0.000616 -0.000002 -0.000616 10 C 0.198157 -0.005676 -0.000616 -0.021050 0.000016 -0.005676 11 O 0.001351 -0.000616 -0.000002 0.000016 0.000000 -0.000616 12 C 0.198157 -0.005676 -0.000616 -0.005676 -0.000616 -0.021050 13 O 0.001351 -0.000616 -0.000002 -0.000616 -0.000002 0.000016 7 8 9 10 11 12 1 Fe 0.001351 0.198157 0.001351 0.198157 0.001351 0.198157 2 C -0.000616 -0.021050 0.000016 -0.005676 -0.000616 -0.005676 3 O -0.000002 0.000016 0.000000 -0.000616 -0.000002 -0.000616 4 C -0.000616 -0.005676 -0.000616 -0.021050 0.000016 -0.005676 5 O -0.000002 -0.000616 -0.000002 0.000016 0.000000 -0.000616 6 C 0.509494 -0.005676 -0.000616 -0.005676 -0.000616 -0.021050 7 O 7.594171 -0.000616 -0.000002 -0.000616 -0.000002 0.000016 8 C -0.000616 4.868007 0.509494 -0.005676 -0.000616 -0.005676 9 O -0.000002 0.509494 7.594171 -0.000616 -0.000002 -0.000616 10 C -0.000616 -0.005676 -0.000616 4.868007 0.509494 -0.005676 11 O -0.000002 -0.000616 -0.000002 0.509494 7.594171 -0.000616 12 C 0.000016 -0.005676 -0.000616 -0.005676 -0.000616 4.868007 13 O 0.000000 -0.000616 -0.000002 -0.000616 -0.000002 0.509494 13 1 Fe 0.001351 2 C -0.000616 3 O -0.000002 4 C -0.000616 5 O -0.000002 6 C 0.000016 7 O 0.000000 8 C -0.000616 9 O -0.000002 10 C -0.000616 11 O -0.000002 12 C 0.509494 13 O 7.594171 Mulliken charges: 1 1 Fe -0.207908 2 C 0.470544 3 O -0.102559 4 C 0.470544 5 O -0.102559 6 C 0.470544 7 O -0.102559 8 C 0.470544 9 O -0.102559 10 C 0.470544 11 O -0.102559 12 C 0.470544 13 O -0.102559 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.207908 2 C 0.470544 3 O -0.102559 4 C 0.470544 5 O -0.102559 6 C 0.470544 7 O -0.102559 8 C 0.470544 9 O -0.102559 10 C 0.470544 11 O -0.102559 12 C 0.470544 13 O -0.102559 Electronic spatial extent (au): = 2413.0474 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4381 YY= -55.4381 ZZ= -55.4381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.5022 YYYY= -779.5022 ZZZZ= -779.5022 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -294.8382 XXZZ= -294.8382 YYZZ= -294.8382 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.917514036555D+02 E-N=-3.421742505437D+03 KE= 7.401134351605D+02 Symmetry AG KE= 3.211168985937D+02 Symmetry B1G KE= 1.971017314058D+01 Symmetry B2G KE= 1.971017314058D+01 Symmetry B3G KE= 1.971017314058D+01 Symmetry AU KE= 4.317660673096D-33 Symmetry B1U KE= 1.199553390483D+02 Symmetry B2U KE= 1.199553390483D+02 Symmetry B3U KE= 1.199553390483D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6609. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 26 0.000000000 0.000000000 0.000000000 2 6 0.263648615 0.000000000 0.000000000 3 8 -0.264695922 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.263648615 5 8 0.000000000 0.000000000 0.264695922 6 6 0.000000000 0.263648615 0.000000000 7 8 0.000000000 -0.264695922 0.000000000 8 6 -0.263648615 0.000000000 0.000000000 9 8 0.264695922 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.263648615 11 8 0.000000000 0.000000000 -0.264695922 12 6 0.000000000 -0.263648615 0.000000000 13 8 0.000000000 0.264695922 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.264695922 RMS 0.146536697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.264695922 RMS 0.091694075 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09422 0.10610 0.11388 Eigenvalues --- 0.11739 0.12049 0.13422 0.14207 0.16860 Eigenvalues --- 0.16860 0.16860 0.16860 0.16860 0.16860 Eigenvalues --- 0.20110 0.22072 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-4.08871263D-01 EMin= 2.75002694D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.04272527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.95D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64717 -0.00105 0.00000 -0.00086 -0.00086 3.64631 R2 3.64717 -0.00105 0.00000 -0.00086 -0.00086 3.64631 R3 3.64717 -0.00105 0.00000 -0.00086 -0.00086 3.64631 R4 3.64717 -0.00105 0.00000 -0.00086 -0.00086 3.64631 R5 3.64717 -0.00105 0.00000 -0.00086 -0.00086 3.64631 R6 3.64717 -0.00105 0.00000 -0.00086 -0.00086 3.64631 R7 2.49444 -0.26470 0.00000 -0.12247 -0.12247 2.37197 R8 2.49444 -0.26470 0.00000 -0.12247 -0.12247 2.37197 R9 2.49444 -0.26470 0.00000 -0.12247 -0.12247 2.37197 R10 2.49444 -0.26470 0.00000 -0.12247 -0.12247 2.37197 R11 2.49444 -0.26470 0.00000 -0.12247 -0.12247 2.37197 R12 2.49444 -0.26470 0.00000 -0.12247 -0.12247 2.37197 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.264696 0.000450 NO RMS Force 0.091694 0.000300 NO Maximum Displacement 0.123334 0.001800 NO RMS Displacement 0.042725 0.001200 NO Predicted change in Energy=-1.666435D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.743785 -0.201238 0.000000 3 8 0 2.998976 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.929543 5 8 0 -0.185759 -0.201238 -3.184734 6 6 0 -0.185759 1.728305 0.000000 7 8 0 -0.185759 2.983496 0.000000 8 6 0 -2.115302 -0.201238 0.000000 9 8 0 -3.370493 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.929543 11 8 0 -0.185759 -0.201238 3.184734 12 6 0 -0.185759 -2.130782 0.000000 13 8 0 -0.185759 -3.385973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.929543 0.000000 3 O 3.184734 1.255191 0.000000 4 C 1.929543 2.728786 3.723664 0.000000 5 O 3.184734 3.723664 4.503894 1.255191 0.000000 6 C 1.929543 2.728786 3.723664 2.728786 3.723664 7 O 3.184734 3.723664 4.503894 3.723664 4.503894 8 C 1.929543 3.859087 5.114278 2.728786 3.723664 9 O 3.184734 5.114278 6.369469 3.723664 4.503894 10 C 1.929543 2.728786 3.723664 3.859087 5.114278 11 O 3.184734 3.723664 4.503894 5.114278 6.369469 12 C 1.929543 2.728786 3.723664 2.728786 3.723664 13 O 3.184734 3.723664 4.503894 3.723664 4.503894 6 7 8 9 10 6 C 0.000000 7 O 1.255191 0.000000 8 C 2.728786 3.723664 0.000000 9 O 3.723664 4.503894 1.255191 0.000000 10 C 2.728786 3.723664 2.728786 3.723664 0.000000 11 O 3.723664 4.503894 3.723664 4.503894 1.255191 12 C 3.859087 5.114278 2.728786 3.723664 2.728786 13 O 5.114278 6.369469 3.723664 4.503894 3.723664 11 12 13 11 O 0.000000 12 C 3.723664 0.000000 13 O 4.503894 1.255191 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.929543 3 8 0 0.000000 0.000000 3.184734 4 6 0 0.000000 1.929543 0.000000 5 8 0 0.000000 3.184734 0.000000 6 6 0 -1.929543 0.000000 0.000000 7 8 0 -3.184734 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.929543 9 8 0 0.000000 0.000000 -3.184734 10 6 0 0.000000 -1.929543 0.000000 11 8 0 0.000000 -3.184734 0.000000 12 6 0 1.929543 0.000000 0.000000 13 8 0 3.184734 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6106366 0.6106366 0.6106366 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 805.2809133741 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6654. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.23D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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) = -802.563329350 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0830 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6654. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 26 0.000000000 0.000000000 0.000000000 2 6 0.218036019 0.000000000 0.000000000 3 8 -0.218008642 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.218036019 5 8 0.000000000 0.000000000 0.218008642 6 6 0.000000000 0.218036019 0.000000000 7 8 0.000000000 -0.218008642 0.000000000 8 6 -0.218036019 0.000000000 0.000000000 9 8 0.218008642 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.218036019 11 8 0.000000000 0.000000000 -0.218008642 12 6 0.000000000 -0.218036019 0.000000000 13 8 0.000000000 0.218008642 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.218036019 RMS 0.120937030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218008642 RMS 0.075520409 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-01 DEPred=-1.67D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06988234 RMS(Int)= 0.01556868 Iteration 2 RMS(Cart)= 0.01556868 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-15 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64631 0.00003 -0.00173 0.00000 -0.00173 3.64458 R2 3.64631 0.00003 -0.00173 0.00000 -0.00173 3.64458 R3 3.64631 0.00003 -0.00173 0.00000 -0.00173 3.64458 R4 3.64631 0.00003 -0.00173 0.00000 -0.00173 3.64458 R5 3.64631 0.00003 -0.00173 0.00000 -0.00173 3.64458 R6 3.64631 0.00003 -0.00173 0.00000 -0.00173 3.64458 R7 2.37197 -0.21801 -0.24494 0.00000 -0.24494 2.12702 R8 2.37197 -0.21801 -0.24494 0.00000 -0.24494 2.12702 R9 2.37197 -0.21801 -0.24494 0.00000 -0.24494 2.12702 R10 2.37197 -0.21801 -0.24494 0.00000 -0.24494 2.12702 R11 2.37197 -0.21801 -0.24494 0.00000 -0.24494 2.12702 R12 2.37197 -0.21801 -0.24494 0.00000 -0.24494 2.12702 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.218009 0.000450 NO RMS Force 0.075520 0.000300 NO Maximum Displacement 0.246668 0.001800 NO RMS Displacement 0.085451 0.001200 NO Predicted change in Energy=-2.517723D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.742872 -0.201238 0.000000 3 8 0 2.868445 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.928630 5 8 0 -0.185759 -0.201238 -3.054203 6 6 0 -0.185759 1.727392 0.000000 7 8 0 -0.185759 2.852965 0.000000 8 6 0 -2.114389 -0.201238 0.000000 9 8 0 -3.239962 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.928630 11 8 0 -0.185759 -0.201238 3.054203 12 6 0 -0.185759 -2.129869 0.000000 13 8 0 -0.185759 -3.255441 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.928630 0.000000 3 O 3.054203 1.125573 0.000000 4 C 1.928630 2.727495 3.612170 0.000000 5 O 3.054203 3.612170 4.319295 1.125573 0.000000 6 C 1.928630 2.727495 3.612170 2.727495 3.612170 7 O 3.054203 3.612170 4.319295 3.612170 4.319295 8 C 1.928630 3.857261 4.982833 2.727495 3.612170 9 O 3.054203 4.982833 6.108406 3.612170 4.319295 10 C 1.928630 2.727495 3.612170 3.857261 4.982833 11 O 3.054203 3.612170 4.319295 4.982833 6.108406 12 C 1.928630 2.727495 3.612170 2.727495 3.612170 13 O 3.054203 3.612170 4.319295 3.612170 4.319295 6 7 8 9 10 6 C 0.000000 7 O 1.125573 0.000000 8 C 2.727495 3.612170 0.000000 9 O 3.612170 4.319295 1.125573 0.000000 10 C 2.727495 3.612170 2.727495 3.612170 0.000000 11 O 3.612170 4.319295 3.612170 4.319295 1.125573 12 C 3.857261 4.982833 2.727495 3.612170 2.727495 13 O 4.982833 6.108406 3.612170 4.319295 3.612170 11 12 13 11 O 0.000000 12 C 3.612170 0.000000 13 O 4.319295 1.125573 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.928630 3 8 0 0.000000 0.000000 3.054203 4 6 0 0.000000 1.928630 0.000000 5 8 0 0.000000 3.054203 0.000000 6 6 0 -1.928630 0.000000 0.000000 7 8 0 -3.054203 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.928630 9 8 0 0.000000 0.000000 -3.054203 10 6 0 0.000000 -1.928630 0.000000 11 8 0 0.000000 -3.054203 0.000000 12 6 0 1.928630 0.000000 0.000000 13 8 0 3.054203 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6518044 0.6518044 0.6518044 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 835.2159895654 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6822. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.45D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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) = -802.749363748 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0787 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6822. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 26 0.000000000 0.000000000 0.000000000 2 6 0.002623062 0.000000000 0.000000000 3 8 -0.000005728 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.002623062 5 8 0.000000000 0.000000000 0.000005728 6 6 0.000000000 0.002623062 0.000000000 7 8 0.000000000 -0.000005728 0.000000000 8 6 -0.002623062 0.000000000 0.000000000 9 8 0.000005728 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.002623062 11 8 0.000000000 0.000000000 -0.000005728 12 6 0.000000000 -0.002623062 0.000000000 13 8 0.000000000 0.000005728 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623062 RMS 0.001028852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617334 RMS 0.000906673 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09422 0.10610 0.11388 Eigenvalues --- 0.11739 0.12049 0.13422 0.14207 0.16860 Eigenvalues --- 0.16860 0.16860 0.16860 0.16860 0.16861 Eigenvalues --- 0.20110 0.22072 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.89007 RFO step: Lambda=-2.43409109D-04 EMin= 2.75002694D-02 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00755043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.25D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64458 0.00262 0.00000 0.01550 0.01550 3.66008 R2 3.64458 0.00262 0.00000 0.01550 0.01550 3.66008 R3 3.64458 0.00262 0.00000 0.01550 0.01550 3.66008 R4 3.64458 0.00262 0.00000 0.01550 0.01550 3.66008 R5 3.64458 0.00262 0.00000 0.01550 0.01550 3.66008 R6 3.64458 0.00262 0.00000 0.01550 0.01550 3.66008 R7 2.12702 -0.00001 0.00001 -0.00018 -0.00017 2.12685 R8 2.12702 -0.00001 0.00001 -0.00018 -0.00017 2.12685 R9 2.12702 -0.00001 0.00001 -0.00018 -0.00017 2.12685 R10 2.12702 -0.00001 0.00001 -0.00018 -0.00017 2.12685 R11 2.12702 -0.00001 0.00001 -0.00018 -0.00017 2.12685 R12 2.12702 -0.00001 0.00001 -0.00018 -0.00017 2.12685 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.015499 0.001800 NO RMS Displacement 0.007550 0.001200 NO Predicted change in Energy=-1.218788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.751074 -0.201238 0.000000 3 8 0 2.876554 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.936832 5 8 0 -0.185759 -0.201238 -3.062312 6 6 0 -0.185759 1.735594 0.000000 7 8 0 -0.185759 2.861074 0.000000 8 6 0 -2.122591 -0.201238 0.000000 9 8 0 -3.248071 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.936832 11 8 0 -0.185759 -0.201238 3.062312 12 6 0 -0.185759 -2.138071 0.000000 13 8 0 -0.185759 -3.263551 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.936832 0.000000 3 O 3.062312 1.125480 0.000000 4 C 1.936832 2.739094 3.623407 0.000000 5 O 3.062312 3.623407 4.330764 1.125480 0.000000 6 C 1.936832 2.739094 3.623407 2.739094 3.623407 7 O 3.062312 3.623407 4.330764 3.623407 4.330764 8 C 1.936832 3.873664 4.999145 2.739094 3.623407 9 O 3.062312 4.999145 6.124625 3.623407 4.330764 10 C 1.936832 2.739094 3.623407 3.873664 4.999145 11 O 3.062312 3.623407 4.330764 4.999145 6.124625 12 C 1.936832 2.739094 3.623407 2.739094 3.623407 13 O 3.062312 3.623407 4.330764 3.623407 4.330764 6 7 8 9 10 6 C 0.000000 7 O 1.125480 0.000000 8 C 2.739094 3.623407 0.000000 9 O 3.623407 4.330764 1.125480 0.000000 10 C 2.739094 3.623407 2.739094 3.623407 0.000000 11 O 3.623407 4.330764 3.623407 4.330764 1.125480 12 C 3.873664 4.999145 2.739094 3.623407 2.739094 13 O 4.999145 6.124625 3.623407 4.330764 3.623407 11 12 13 11 O 0.000000 12 C 3.623407 0.000000 13 O 4.330764 1.125480 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.936832 3 8 0 0.000000 0.000000 3.062312 4 6 0 0.000000 1.936832 0.000000 5 8 0 0.000000 3.062312 0.000000 6 6 0 -1.936832 0.000000 0.000000 7 8 0 -3.062312 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.936832 9 8 0 0.000000 0.000000 -3.062312 10 6 0 0.000000 -1.936832 0.000000 11 8 0 0.000000 -3.062312 0.000000 12 6 0 1.936832 0.000000 0.000000 13 8 0 3.062312 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6478811 0.6478811 0.6478811 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 832.8714089519 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6822. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.50D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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 13 forward-backward iterations SCF Done: E(RB3LYP) = -802.749531324 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0787 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6822. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 26 0.000000000 0.000000000 0.000000000 2 6 0.000940478 0.000000000 0.000000000 3 8 0.000061091 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.000940478 5 8 0.000000000 0.000000000 -0.000061091 6 6 0.000000000 0.000940478 0.000000000 7 8 0.000000000 0.000061091 0.000000000 8 6 -0.000940478 0.000000000 0.000000000 9 8 -0.000061091 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000940478 11 8 0.000000000 0.000000000 0.000061091 12 6 0.000000000 -0.000940478 0.000000000 13 8 0.000000000 -0.000061091 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940478 RMS 0.000369663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001569 RMS 0.000347599 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-04 DEPred=-1.22D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 8.4853D-01 1.1390D-01 Trust test= 1.37D+00 RLast= 3.80D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09422 0.10427 0.10610 Eigenvalues --- 0.11388 0.11739 0.12049 0.13422 0.14207 Eigenvalues --- 0.16860 0.16860 0.16860 0.16860 0.16860 Eigenvalues --- 0.20110 0.22072 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.89017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.86516608D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61916 -0.61916 Iteration 1 RMS(Cart)= 0.00470535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66008 0.00100 0.00960 0.00000 0.00960 3.66968 R2 3.66008 0.00100 0.00960 0.00000 0.00960 3.66968 R3 3.66008 0.00100 0.00960 0.00000 0.00960 3.66968 R4 3.66008 0.00100 0.00960 0.00000 0.00960 3.66968 R5 3.66008 0.00100 0.00960 0.00000 0.00960 3.66968 R6 3.66008 0.00100 0.00960 0.00000 0.00960 3.66968 R7 2.12685 0.00006 -0.00011 0.00012 0.00001 2.12686 R8 2.12685 0.00006 -0.00011 0.00012 0.00001 2.12686 R9 2.12685 0.00006 -0.00011 0.00012 0.00001 2.12686 R10 2.12685 0.00006 -0.00011 0.00012 0.00001 2.12686 R11 2.12685 0.00006 -0.00011 0.00012 0.00001 2.12686 R12 2.12685 0.00006 -0.00011 0.00012 0.00001 2.12686 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.009608 0.001800 NO RMS Displacement 0.004705 0.001200 NO Predicted change in Energy=-2.885043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.756155 -0.201238 0.000000 3 8 0 2.881638 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.941913 5 8 0 -0.185759 -0.201238 -3.067397 6 6 0 -0.185759 1.740675 0.000000 7 8 0 -0.185759 2.866159 0.000000 8 6 0 -2.127672 -0.201238 0.000000 9 8 0 -3.253155 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.941913 11 8 0 -0.185759 -0.201238 3.067397 12 6 0 -0.185759 -2.143151 0.000000 13 8 0 -0.185759 -3.268635 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.941913 0.000000 3 O 3.067397 1.125484 0.000000 4 C 1.941913 2.746280 3.630420 0.000000 5 O 3.067397 3.630420 4.337954 1.125484 0.000000 6 C 1.941913 2.746280 3.630420 2.746280 3.630420 7 O 3.067397 3.630420 4.337954 3.630420 4.337954 8 C 1.941913 3.883826 5.009310 2.746280 3.630420 9 O 3.067397 5.009310 6.134794 3.630420 4.337954 10 C 1.941913 2.746280 3.630420 3.883826 5.009310 11 O 3.067397 3.630420 4.337954 5.009310 6.134794 12 C 1.941913 2.746280 3.630420 2.746280 3.630420 13 O 3.067397 3.630420 4.337954 3.630420 4.337954 6 7 8 9 10 6 C 0.000000 7 O 1.125484 0.000000 8 C 2.746280 3.630420 0.000000 9 O 3.630420 4.337954 1.125484 0.000000 10 C 2.746280 3.630420 2.746280 3.630420 0.000000 11 O 3.630420 4.337954 3.630420 4.337954 1.125484 12 C 3.883826 5.009310 2.746280 3.630420 2.746280 13 O 5.009310 6.134794 3.630420 4.337954 3.630420 11 12 13 11 O 0.000000 12 C 3.630420 0.000000 13 O 4.337954 1.125484 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.941913 3 8 0 0.000000 0.000000 3.067397 4 6 0 0.000000 1.941913 0.000000 5 8 0 0.000000 3.067397 0.000000 6 6 0 -1.941913 0.000000 0.000000 7 8 0 -3.067397 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.941913 9 8 0 0.000000 0.000000 -3.067397 10 6 0 0.000000 -1.941913 0.000000 11 8 0 0.000000 -3.067397 0.000000 12 6 0 1.941913 0.000000 0.000000 13 8 0 3.067397 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6454484 0.6454484 0.6454484 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 831.4123471126 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.52D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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 12 forward-backward iterations SCF Done: E(RB3LYP) = -802.749561224 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0787 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 26 0.000000000 0.000000000 0.000000000 2 6 0.000096269 0.000000000 0.000000000 3 8 -0.000054487 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.000096269 5 8 0.000000000 0.000000000 0.000054487 6 6 0.000000000 0.000096269 0.000000000 7 8 0.000000000 -0.000054487 0.000000000 8 6 -0.000096269 0.000000000 0.000000000 9 8 0.000054487 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000096269 11 8 0.000000000 0.000000000 -0.000054487 12 6 0.000000000 -0.000096269 0.000000000 13 8 0.000000000 0.000054487 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096269 RMS 0.000043388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054487 RMS 0.000023786 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.99D-05 DEPred=-2.89D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0555D-02 Trust test= 1.04D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09422 0.09979 0.10610 Eigenvalues --- 0.11388 0.11739 0.12049 0.13422 0.14207 Eigenvalues --- 0.16860 0.16860 0.16860 0.16860 0.16860 Eigenvalues --- 0.20110 0.22072 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.89107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.28600550D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66021 0.56749 -0.22770 Iteration 1 RMS(Cart)= 0.00012081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66968 0.00004 0.00027 0.00000 0.00027 3.66995 R2 3.66968 0.00004 0.00027 0.00000 0.00027 3.66995 R3 3.66968 0.00004 0.00027 0.00000 0.00027 3.66995 R4 3.66968 0.00004 0.00027 0.00000 0.00027 3.66995 R5 3.66968 0.00004 0.00027 0.00000 0.00027 3.66995 R6 3.66968 0.00004 0.00027 0.00000 0.00027 3.66995 R7 2.12686 -0.00005 -0.00004 0.00000 -0.00004 2.12681 R8 2.12686 -0.00005 -0.00004 0.00000 -0.00004 2.12681 R9 2.12686 -0.00005 -0.00004 0.00000 -0.00004 2.12681 R10 2.12686 -0.00005 -0.00004 0.00000 -0.00004 2.12681 R11 2.12686 -0.00005 -0.00004 0.00000 -0.00004 2.12681 R12 2.12686 -0.00005 -0.00004 0.00000 -0.00004 2.12681 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-5.533297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9419 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9419 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9419 -DE/DX = 0.0 ! ! R4 R(1,8) 1.9419 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9419 -DE/DX = 0.0 ! ! R6 R(1,12) 1.9419 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1255 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.1255 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1255 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.1255 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.1255 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.1255 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) 90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.756155 -0.201238 0.000000 3 8 0 2.881638 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.941913 5 8 0 -0.185759 -0.201238 -3.067397 6 6 0 -0.185759 1.740675 0.000000 7 8 0 -0.185759 2.866159 0.000000 8 6 0 -2.127672 -0.201238 0.000000 9 8 0 -3.253155 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.941913 11 8 0 -0.185759 -0.201238 3.067397 12 6 0 -0.185759 -2.143151 0.000000 13 8 0 -0.185759 -3.268635 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.941913 0.000000 3 O 3.067397 1.125484 0.000000 4 C 1.941913 2.746280 3.630420 0.000000 5 O 3.067397 3.630420 4.337954 1.125484 0.000000 6 C 1.941913 2.746280 3.630420 2.746280 3.630420 7 O 3.067397 3.630420 4.337954 3.630420 4.337954 8 C 1.941913 3.883826 5.009310 2.746280 3.630420 9 O 3.067397 5.009310 6.134794 3.630420 4.337954 10 C 1.941913 2.746280 3.630420 3.883826 5.009310 11 O 3.067397 3.630420 4.337954 5.009310 6.134794 12 C 1.941913 2.746280 3.630420 2.746280 3.630420 13 O 3.067397 3.630420 4.337954 3.630420 4.337954 6 7 8 9 10 6 C 0.000000 7 O 1.125484 0.000000 8 C 2.746280 3.630420 0.000000 9 O 3.630420 4.337954 1.125484 0.000000 10 C 2.746280 3.630420 2.746280 3.630420 0.000000 11 O 3.630420 4.337954 3.630420 4.337954 1.125484 12 C 3.883826 5.009310 2.746280 3.630420 2.746280 13 O 5.009310 6.134794 3.630420 4.337954 3.630420 11 12 13 11 O 0.000000 12 C 3.630420 0.000000 13 O 4.337954 1.125484 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.941913 3 8 0 0.000000 0.000000 3.067397 4 6 0 0.000000 1.941913 0.000000 5 8 0 0.000000 3.067397 0.000000 6 6 0 -1.941913 0.000000 0.000000 7 8 0 -3.067397 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.941913 9 8 0 0.000000 0.000000 -3.067397 10 6 0 0.000000 -1.941913 0.000000 11 8 0 0.000000 -3.067397 0.000000 12 6 0 1.941913 0.000000 0.000000 13 8 0 3.067397 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6454484 0.6454484 0.6454484 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.63231 -19.63231 -19.63223 -19.63223 -19.63223 Alpha occ. eigenvalues -- -19.63222 -10.70104 -10.70104 -10.70104 -10.70104 Alpha occ. eigenvalues -- -10.70104 -10.70098 -3.94548 -2.72080 -2.72080 Alpha occ. eigenvalues -- -2.72080 -1.53557 -1.53472 -1.53472 -1.53472 Alpha occ. eigenvalues -- -1.53444 -1.53444 -1.00194 -0.93668 -0.93668 Alpha occ. eigenvalues -- -0.93668 -0.93146 -0.93146 -0.87892 -0.85587 Alpha occ. eigenvalues -- -0.85587 -0.85587 -0.85409 -0.85409 -0.85409 Alpha occ. eigenvalues -- -0.83883 -0.83883 -0.83515 -0.83515 -0.83515 Alpha occ. eigenvalues -- -0.82876 -0.82876 -0.82876 -0.80219 -0.80219 Alpha occ. eigenvalues -- -0.80219 -0.71610 -0.71610 -0.71610 Alpha virt. eigenvalues -- -0.45186 -0.45186 -0.42808 -0.42808 -0.42808 Alpha virt. eigenvalues -- -0.41212 -0.41212 -0.41212 -0.38890 -0.38890 Alpha virt. eigenvalues -- -0.38890 -0.34292 -0.34292 -0.34292 -0.28401 Alpha virt. eigenvalues -- -0.23596 -0.23596 -0.23596 -0.06437 -0.06437 Alpha virt. eigenvalues -- -0.06437 -0.03178 -0.00586 -0.00586 0.05131 Alpha virt. eigenvalues -- 0.05131 0.05131 0.10107 0.10107 0.10107 Alpha virt. eigenvalues -- 0.22397 0.22397 0.22397 0.26462 0.30141 Alpha virt. eigenvalues -- 0.30141 0.30571 0.30571 0.30571 0.35414 Alpha virt. eigenvalues -- 0.35414 0.35414 0.36913 0.36913 0.36913 Alpha virt. eigenvalues -- 0.43601 0.43601 0.43601 0.46990 0.48222 Alpha virt. eigenvalues -- 0.48222 0.54134 0.54134 0.54134 0.60042 Alpha virt. eigenvalues -- 0.62621 0.62621 0.62621 0.64282 0.64282 Alpha virt. eigenvalues -- 0.64282 0.64699 0.64699 0.74305 0.74305 Alpha virt. eigenvalues -- 0.74305 0.79341 0.79341 0.79341 0.79824 Alpha virt. eigenvalues -- 0.79824 0.79824 1.07262 1.07262 1.07517 Alpha virt. eigenvalues -- 1.09202 1.09751 1.09751 1.09878 1.09878 Alpha virt. eigenvalues -- 1.09878 1.10394 1.13592 1.13592 1.13592 Alpha virt. eigenvalues -- 1.14917 1.14917 1.14917 1.17714 1.17714 Alpha virt. eigenvalues -- 1.17714 1.18025 1.18025 1.20854 1.20854 Alpha virt. eigenvalues -- 1.20854 1.40039 1.40039 1.40039 1.44309 Alpha virt. eigenvalues -- 1.44309 1.44309 1.45175 1.45175 1.57477 Alpha virt. eigenvalues -- 1.57982 1.57982 1.58610 1.59578 1.59578 Alpha virt. eigenvalues -- 1.59578 1.59871 1.59871 1.59871 1.67422 Alpha virt. eigenvalues -- 1.67422 2.08692 2.08692 2.08692 2.15552 Alpha virt. eigenvalues -- 2.23723 2.23723 2.23723 2.24839 2.24839 Alpha virt. eigenvalues -- 2.24839 2.26114 2.26114 2.26114 2.37121 Alpha virt. eigenvalues -- 2.37121 2.37121 2.53723 2.53723 2.67162 Alpha virt. eigenvalues -- 2.70932 2.70932 2.70932 2.76136 2.76136 Alpha virt. eigenvalues -- 33.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 15.041892 0.227001 0.012938 0.227001 0.012938 0.227001 2 C 0.227001 4.693619 0.671163 -0.008270 -0.000690 -0.008270 3 O 0.012938 0.671163 7.368064 -0.000690 -0.000002 -0.000690 4 C 0.227001 -0.008270 -0.000690 4.693619 0.671163 -0.008270 5 O 0.012938 -0.000690 -0.000002 0.671163 7.368064 -0.000690 6 C 0.227001 -0.008270 -0.000690 -0.008270 -0.000690 4.693619 7 O 0.012938 -0.000690 -0.000002 -0.000690 -0.000002 0.671163 8 C 0.227001 -0.018909 -0.000009 -0.008270 -0.000690 -0.008270 9 O 0.012938 -0.000009 0.000000 -0.000690 -0.000002 -0.000690 10 C 0.227001 -0.008270 -0.000690 -0.018909 -0.000009 -0.008270 11 O 0.012938 -0.000690 -0.000002 -0.000009 0.000000 -0.000690 12 C 0.227001 -0.008270 -0.000690 -0.008270 -0.000690 -0.018909 13 O 0.012938 -0.000690 -0.000002 -0.000690 -0.000002 -0.000009 7 8 9 10 11 12 1 Fe 0.012938 0.227001 0.012938 0.227001 0.012938 0.227001 2 C -0.000690 -0.018909 -0.000009 -0.008270 -0.000690 -0.008270 3 O -0.000002 -0.000009 0.000000 -0.000690 -0.000002 -0.000690 4 C -0.000690 -0.008270 -0.000690 -0.018909 -0.000009 -0.008270 5 O -0.000002 -0.000690 -0.000002 -0.000009 0.000000 -0.000690 6 C 0.671163 -0.008270 -0.000690 -0.008270 -0.000690 -0.018909 7 O 7.368064 -0.000690 -0.000002 -0.000690 -0.000002 -0.000009 8 C -0.000690 4.693619 0.671163 -0.008270 -0.000690 -0.008270 9 O -0.000002 0.671163 7.368064 -0.000690 -0.000002 -0.000690 10 C -0.000690 -0.008270 -0.000690 4.693619 0.671163 -0.008270 11 O -0.000002 -0.000690 -0.000002 0.671163 7.368064 -0.000690 12 C -0.000009 -0.008270 -0.000690 -0.008270 -0.000690 4.693619 13 O 0.000000 -0.000690 -0.000002 -0.000690 -0.000002 0.671163 13 1 Fe 0.012938 2 C -0.000690 3 O -0.000002 4 C -0.000690 5 O -0.000002 6 C -0.000009 7 O 0.000000 8 C -0.000690 9 O -0.000002 10 C -0.000690 11 O -0.000002 12 C 0.671163 13 O 7.368064 Mulliken charges: 1 1 Fe -0.481522 2 C 0.462975 3 O -0.049388 4 C 0.462975 5 O -0.049388 6 C 0.462975 7 O -0.049388 8 C 0.462975 9 O -0.049388 10 C 0.462975 11 O -0.049388 12 C 0.462975 13 O -0.049388 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.481522 2 C 0.462975 3 O -0.049388 4 C 0.462975 5 O -0.049388 6 C 0.462975 7 O -0.049388 8 C 0.462975 9 O -0.049388 10 C 0.462975 11 O -0.049388 12 C 0.462975 13 O -0.049388 Electronic spatial extent (au): = 2215.2179 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7374 YY= -52.7374 ZZ= -52.7374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.2668 YYYY= -709.2668 ZZZZ= -709.2668 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -260.2498 XXZZ= -260.2498 YYZZ= -260.2498 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.314123471126D+02 E-N=-3.504345168000D+03 KE= 7.441861092650D+02 Symmetry AG KE= 3.223230475101D+02 Symmetry B1G KE= 2.001474683864D+01 Symmetry B2G KE= 2.001474683864D+01 Symmetry B3G KE= 2.001474683864D+01 Symmetry AU KE= 7.449688961594D-33 Symmetry B1U KE= 1.206062737463D+02 Symmetry B2U KE= 1.206062737463D+02 Symmetry B3U KE= 1.206062737463D+02 1|1| IMPERIAL COLLEGE-SKCH-135-035|FOpt|RB3LYP|Gen|C6Fe1O6(2+)|SNA216| 23-May-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfin put||Fe Complex Opt + Freq||2,1|Fe,-0.18575851,-0.20123839,0.|C,1.7561 545226,-0.20123839,0.|O,2.8816383961,-0.20123839,0.|C,-0.18575851,-0.2 0123839,-1.9419130326|O,-0.18575851,-0.20123839,-3.0673969061|C,-0.185 75851,1.7406746426,0.|O,-0.18575851,2.8661585161,0.|C,-2.1276715426,-0 .20123839,0.|O,-3.2531554161,-0.20123839,0.|C,-0.18575851,-0.20123839, 1.9419130326|O,-0.18575851,-0.20123839,3.0673969061|C,-0.18575851,-2.1 431514226,0.|O,-0.18575851,-3.2686352961,0.||Version=EM64W-G09RevD.01| State=1-A1G|HF=-802.7495612|RMSD=4.307e-009|RMSF=4.339e-005|Dipole=0., 0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=OH [O(Fe1),3C4(O1C1.C1O1)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:45:07 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq.chk" --------------------- Fe Complex Opt + Freq --------------------- Charge = 2 Multiplicity = 1 Redundant internal coordinates found in file. Fe,0,-0.18575851,-0.20123839,0. C,0,1.7561545226,-0.20123839,0. O,0,2.8816383961,-0.20123839,0. C,0,-0.18575851,-0.20123839,-1.9419130326 O,0,-0.18575851,-0.20123839,-3.0673969061 C,0,-0.18575851,1.7406746426,0. O,0,-0.18575851,2.8661585161,0. C,0,-2.1276715426,-0.20123839,0. O,0,-3.2531554161,-0.20123839,0. C,0,-0.18575851,-0.20123839,1.9419130326 O,0,-0.18575851,-0.20123839,3.0673969061 C,0,-0.18575851,-2.1431514226,0. O,0,-0.18575851,-3.2686352961,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9419 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.9419 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.9419 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.9419 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.9419 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.9419 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.1255 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1255 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1255 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1255 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1255 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.1255 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.0 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,12) 90.0 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 90.0 calculate D2E/DX2 analytically ! ! A9 A(6,1,10) 90.0 calculate D2E/DX2 analytically ! ! A10 A(8,1,10) 90.0 calculate D2E/DX2 analytically ! ! A11 A(8,1,12) 90.0 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,8,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(4,1,10,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(6,1,12,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,3,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,4,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,6,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,8,9,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,12,13,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(4,1,10,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(6,1,12,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,4,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,6,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,8,9,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,10,11,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,12,13,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,12,4) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,10,6) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,10) 90.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,6) -90.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,12,8) -90.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,10,8) 90.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,12,10) -90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 26 0 -0.185759 -0.201238 0.000000 2 6 0 1.756155 -0.201238 0.000000 3 8 0 2.881638 -0.201238 0.000000 4 6 0 -0.185759 -0.201238 -1.941913 5 8 0 -0.185759 -0.201238 -3.067397 6 6 0 -0.185759 1.740675 0.000000 7 8 0 -0.185759 2.866159 0.000000 8 6 0 -2.127672 -0.201238 0.000000 9 8 0 -3.253155 -0.201238 0.000000 10 6 0 -0.185759 -0.201238 1.941913 11 8 0 -0.185759 -0.201238 3.067397 12 6 0 -0.185759 -2.143151 0.000000 13 8 0 -0.185759 -3.268635 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 C 1.941913 0.000000 3 O 3.067397 1.125484 0.000000 4 C 1.941913 2.746280 3.630420 0.000000 5 O 3.067397 3.630420 4.337954 1.125484 0.000000 6 C 1.941913 2.746280 3.630420 2.746280 3.630420 7 O 3.067397 3.630420 4.337954 3.630420 4.337954 8 C 1.941913 3.883826 5.009310 2.746280 3.630420 9 O 3.067397 5.009310 6.134794 3.630420 4.337954 10 C 1.941913 2.746280 3.630420 3.883826 5.009310 11 O 3.067397 3.630420 4.337954 5.009310 6.134794 12 C 1.941913 2.746280 3.630420 2.746280 3.630420 13 O 3.067397 3.630420 4.337954 3.630420 4.337954 6 7 8 9 10 6 C 0.000000 7 O 1.125484 0.000000 8 C 2.746280 3.630420 0.000000 9 O 3.630420 4.337954 1.125484 0.000000 10 C 2.746280 3.630420 2.746280 3.630420 0.000000 11 O 3.630420 4.337954 3.630420 4.337954 1.125484 12 C 3.883826 5.009310 2.746280 3.630420 2.746280 13 O 5.009310 6.134794 3.630420 4.337954 3.630420 11 12 13 11 O 0.000000 12 C 3.630420 0.000000 13 O 4.337954 1.125484 0.000000 Stoichiometry C6FeO6(2+) Framework group OH[O(Fe),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.941913 3 8 0 0.000000 0.000000 3.067397 4 6 0 0.000000 1.941913 0.000000 5 8 0 0.000000 3.067397 0.000000 6 6 0 -1.941913 0.000000 0.000000 7 8 0 -3.067397 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.941913 9 8 0 0.000000 0.000000 -3.067397 10 6 0 0.000000 -1.941913 0.000000 11 8 0 0.000000 -3.067397 0.000000 12 6 0 1.941913 0.000000 0.000000 13 8 0 3.067397 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6454484 0.6454484 0.6454484 Basis read from chk: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_ complex_opt_freq.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1826000000D+01 -0.6917415912D-01 0.7135000000D+00 -0.2351470918D+00 0.1021000000D+00 0.1113736538D+01 S 3 1.00 0.000000000000 0.6422000000D+01 -0.3927882259D+00 0.1826000000D+01 0.7712643508D+00 0.7135000000D+00 0.4920228324D+00 S 1 1.00 0.000000000000 0.3630000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1948000000D+02 -0.4702820002D-01 0.2389000000D+01 0.6248841003D+00 0.7795000000D+00 0.4722542002D+00 P 1 1.00 0.000000000000 0.7400000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2200000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.3708000000D+02 0.3290000268D-01 0.1010000000D+02 0.1787418146D+00 0.3220000000D+01 0.4487657366D+00 0.9628000000D+00 0.5876361479D+00 D 1 1.00 0.000000000000 0.2262000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 831.4123471126 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 6.52D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sna216\Desktop\Metal Carbonyls\SA_Fe_complex_opt_freq.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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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) = -802.749561224 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0787 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.13114580D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 7.55D+01 3.27D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 2.66D+01 1.67D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.02D+00 4.21D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 1.43D-01 1.02D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 1.07D-02 2.81D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 1.64D-04 3.01D-03. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 5.23D-06 1.04D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 9.29D-08 1.29D-04. 7 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.58D-09 1.76D-05. 4 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 1.55D-11 1.41D-06. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 8.17D-14 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.23D-15 Solved reduced A of dimension 109 with 12 vectors. Isotropic polarizability for W= 0.000000 81.54 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 (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.63231 -19.63231 -19.63223 -19.63223 -19.63223 Alpha occ. eigenvalues -- -19.63222 -10.70104 -10.70104 -10.70104 -10.70104 Alpha occ. eigenvalues -- -10.70104 -10.70098 -3.94548 -2.72080 -2.72080 Alpha occ. eigenvalues -- -2.72080 -1.53557 -1.53472 -1.53472 -1.53472 Alpha occ. eigenvalues -- -1.53444 -1.53444 -1.00194 -0.93668 -0.93668 Alpha occ. eigenvalues -- -0.93668 -0.93146 -0.93146 -0.87892 -0.85587 Alpha occ. eigenvalues -- -0.85587 -0.85587 -0.85409 -0.85409 -0.85409 Alpha occ. eigenvalues -- -0.83883 -0.83883 -0.83515 -0.83515 -0.83515 Alpha occ. eigenvalues -- -0.82876 -0.82876 -0.82876 -0.80219 -0.80219 Alpha occ. eigenvalues -- -0.80219 -0.71610 -0.71610 -0.71610 Alpha virt. eigenvalues -- -0.45186 -0.45186 -0.42808 -0.42808 -0.42808 Alpha virt. eigenvalues -- -0.41212 -0.41212 -0.41212 -0.38890 -0.38890 Alpha virt. eigenvalues -- -0.38890 -0.34293 -0.34293 -0.34293 -0.28401 Alpha virt. eigenvalues -- -0.23596 -0.23596 -0.23596 -0.06437 -0.06437 Alpha virt. eigenvalues -- -0.06437 -0.03178 -0.00586 -0.00586 0.05131 Alpha virt. eigenvalues -- 0.05131 0.05131 0.10107 0.10107 0.10107 Alpha virt. eigenvalues -- 0.22397 0.22397 0.22397 0.26462 0.30141 Alpha virt. eigenvalues -- 0.30141 0.30571 0.30571 0.30571 0.35414 Alpha virt. eigenvalues -- 0.35414 0.35414 0.36913 0.36913 0.36913 Alpha virt. eigenvalues -- 0.43601 0.43601 0.43601 0.46990 0.48222 Alpha virt. eigenvalues -- 0.48222 0.54134 0.54134 0.54134 0.60042 Alpha virt. eigenvalues -- 0.62621 0.62621 0.62621 0.64282 0.64282 Alpha virt. eigenvalues -- 0.64282 0.64699 0.64699 0.74305 0.74305 Alpha virt. eigenvalues -- 0.74305 0.79341 0.79341 0.79341 0.79824 Alpha virt. eigenvalues -- 0.79824 0.79824 1.07262 1.07262 1.07517 Alpha virt. eigenvalues -- 1.09202 1.09751 1.09751 1.09878 1.09878 Alpha virt. eigenvalues -- 1.09878 1.10394 1.13592 1.13592 1.13592 Alpha virt. eigenvalues -- 1.14917 1.14917 1.14917 1.17714 1.17714 Alpha virt. eigenvalues -- 1.17714 1.18025 1.18025 1.20854 1.20854 Alpha virt. eigenvalues -- 1.20854 1.40039 1.40039 1.40039 1.44309 Alpha virt. eigenvalues -- 1.44309 1.44309 1.45175 1.45175 1.57477 Alpha virt. eigenvalues -- 1.57982 1.57982 1.58610 1.59578 1.59578 Alpha virt. eigenvalues -- 1.59578 1.59871 1.59871 1.59871 1.67422 Alpha virt. eigenvalues -- 1.67422 2.08692 2.08692 2.08692 2.15552 Alpha virt. eigenvalues -- 2.23723 2.23723 2.23723 2.24839 2.24839 Alpha virt. eigenvalues -- 2.24839 2.26114 2.26114 2.26114 2.37121 Alpha virt. eigenvalues -- 2.37121 2.37121 2.53723 2.53723 2.67162 Alpha virt. eigenvalues -- 2.70932 2.70932 2.70932 2.76136 2.76136 Alpha virt. eigenvalues -- 33.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 15.041892 0.227001 0.012938 0.227001 0.012938 0.227001 2 C 0.227001 4.693619 0.671163 -0.008270 -0.000690 -0.008270 3 O 0.012938 0.671163 7.368064 -0.000690 -0.000002 -0.000690 4 C 0.227001 -0.008270 -0.000690 4.693619 0.671163 -0.008270 5 O 0.012938 -0.000690 -0.000002 0.671163 7.368064 -0.000690 6 C 0.227001 -0.008270 -0.000690 -0.008270 -0.000690 4.693619 7 O 0.012938 -0.000690 -0.000002 -0.000690 -0.000002 0.671163 8 C 0.227001 -0.018909 -0.000009 -0.008270 -0.000690 -0.008270 9 O 0.012938 -0.000009 0.000000 -0.000690 -0.000002 -0.000690 10 C 0.227001 -0.008270 -0.000690 -0.018909 -0.000009 -0.008270 11 O 0.012938 -0.000690 -0.000002 -0.000009 0.000000 -0.000690 12 C 0.227001 -0.008270 -0.000690 -0.008270 -0.000690 -0.018909 13 O 0.012938 -0.000690 -0.000002 -0.000690 -0.000002 -0.000009 7 8 9 10 11 12 1 Fe 0.012938 0.227001 0.012938 0.227001 0.012938 0.227001 2 C -0.000690 -0.018909 -0.000009 -0.008270 -0.000690 -0.008270 3 O -0.000002 -0.000009 0.000000 -0.000690 -0.000002 -0.000690 4 C -0.000690 -0.008270 -0.000690 -0.018909 -0.000009 -0.008270 5 O -0.000002 -0.000690 -0.000002 -0.000009 0.000000 -0.000690 6 C 0.671163 -0.008270 -0.000690 -0.008270 -0.000690 -0.018909 7 O 7.368064 -0.000690 -0.000002 -0.000690 -0.000002 -0.000009 8 C -0.000690 4.693619 0.671163 -0.008270 -0.000690 -0.008270 9 O -0.000002 0.671163 7.368064 -0.000690 -0.000002 -0.000690 10 C -0.000690 -0.008270 -0.000690 4.693619 0.671163 -0.008270 11 O -0.000002 -0.000690 -0.000002 0.671163 7.368064 -0.000690 12 C -0.000009 -0.008270 -0.000690 -0.008270 -0.000690 4.693619 13 O 0.000000 -0.000690 -0.000002 -0.000690 -0.000002 0.671163 13 1 Fe 0.012938 2 C -0.000690 3 O -0.000002 4 C -0.000690 5 O -0.000002 6 C -0.000009 7 O 0.000000 8 C -0.000690 9 O -0.000002 10 C -0.000690 11 O -0.000002 12 C 0.671163 13 O 7.368064 Mulliken charges: 1 1 Fe -0.481522 2 C 0.462975 3 O -0.049388 4 C 0.462975 5 O -0.049388 6 C 0.462975 7 O -0.049388 8 C 0.462975 9 O -0.049388 10 C 0.462975 11 O -0.049388 12 C 0.462975 13 O -0.049388 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.481522 2 C 0.462975 3 O -0.049388 4 C 0.462975 5 O -0.049388 6 C 0.462975 7 O -0.049388 8 C 0.462975 9 O -0.049388 10 C 0.462975 11 O -0.049388 12 C 0.462975 13 O -0.049388 APT charges: 1 1 Fe -0.871552 2 C 0.706141 3 O -0.227550 4 C 0.706141 5 O -0.227550 6 C 0.706141 7 O -0.227550 8 C 0.706141 9 O -0.227550 10 C 0.706141 11 O -0.227550 12 C 0.706141 13 O -0.227550 Sum of APT charges = 2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Fe -0.871552 2 C 0.706141 3 O -0.227550 4 C 0.706141 5 O -0.227550 6 C 0.706141 7 O -0.227550 8 C 0.706141 9 O -0.227550 10 C 0.706141 11 O -0.227550 12 C 0.706141 13 O -0.227550 Electronic spatial extent (au): = 2215.2179 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7374 YY= -52.7374 ZZ= -52.7374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.2667 YYYY= -709.2667 ZZZZ= -709.2667 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -260.2498 XXZZ= -260.2498 YYZZ= -260.2498 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.314123471126D+02 E-N=-3.504345171458D+03 KE= 7.441861097010D+02 Symmetry AG KE= 3.223230477409D+02 Symmetry B1G KE= 2.001474712865D+01 Symmetry B2G KE= 2.001474712865D+01 Symmetry B3G KE= 2.001474712865D+01 Symmetry AU KE= 7.405168230288D-33 Symmetry B1U KE= 1.206062735247D+02 Symmetry B2U KE= 1.206062735247D+02 Symmetry B3U KE= 1.206062735247D+02 Exact polarizability: 81.535 0.000 81.535 0.000 0.000 81.535 Approx polarizability: 131.599 0.000 131.599 0.000 0.000 131.599 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6816. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -10.5292 -10.5292 -10.5292 0.0012 0.0014 0.0015 Low frequencies --- 82.1285 82.1285 82.1285 Diagonal vibrational polarizability: 9.5447988 9.5447988 9.5447988 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 T2U T2U T2U Frequencies -- 82.1285 82.1285 82.1285 Red. masses -- 15.4630 15.4630 15.4630 Frc consts -- 0.0615 0.0615 0.0615 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.18 0.00 0.00 0.03 0.00 0.00 0.00 0.18 0.00 3 8 0.46 0.00 0.00 0.07 0.00 0.00 0.00 0.47 0.00 4 6 -0.18 0.00 -0.03 -0.03 0.00 0.18 0.00 0.00 0.00 5 8 -0.46 0.00 -0.07 -0.07 0.00 0.46 0.00 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 -0.18 0.00 7 8 0.00 0.00 0.07 0.00 0.00 -0.46 0.00 -0.47 0.00 8 6 0.18 0.00 0.00 0.03 0.00 0.00 0.00 0.18 0.00 9 8 0.46 0.00 0.00 0.07 0.00 0.00 0.00 0.47 0.00 10 6 -0.18 0.00 -0.03 -0.03 0.00 0.18 0.00 0.00 0.00 11 8 -0.46 0.00 -0.07 -0.07 0.00 0.46 0.00 0.00 0.00 12 6 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 -0.18 0.00 13 8 0.00 0.00 0.07 0.00 0.00 -0.46 0.00 -0.47 0.00 4 5 6 T2G T2G T2G Frequencies -- 100.2013 100.2013 100.2013 Red. masses -- 15.6016 15.6016 15.6016 Frc consts -- 0.0923 0.0923 0.0923 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.12 0.00 0.16 0.00 0.00 0.00 -0.10 0.00 3 8 0.00 0.37 0.00 0.47 0.00 0.00 0.00 -0.30 0.00 4 6 0.10 0.00 0.12 0.00 0.00 0.00 0.12 0.00 -0.10 5 8 0.30 0.00 0.37 0.00 0.00 0.00 0.37 0.00 -0.30 6 6 0.00 -0.10 0.00 0.00 0.00 -0.16 0.00 -0.12 0.00 7 8 0.00 -0.30 0.00 0.00 0.00 -0.47 0.00 -0.37 0.00 8 6 0.00 -0.12 0.00 -0.16 0.00 0.00 0.00 0.10 0.00 9 8 0.00 -0.37 0.00 -0.47 0.00 0.00 0.00 0.30 0.00 10 6 -0.10 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.10 11 8 -0.30 0.00 -0.37 0.00 0.00 0.00 -0.37 0.00 0.30 12 6 0.00 0.10 0.00 0.00 0.00 0.16 0.00 0.12 0.00 13 8 0.00 0.30 0.00 0.00 0.00 0.47 0.00 0.37 0.00 7 8 9 T1U T1U T1U Frequencies -- 122.7559 122.7559 122.7559 Red. masses -- 17.4881 17.4881 17.4881 Frc consts -- 0.1553 0.1553 0.1553 IR Inten -- 0.6204 0.6204 0.6204 Atom AN X Y Z X Y Z X Y Z 1 26 0.01 0.22 -0.01 -0.21 0.01 0.07 -0.07 0.00 -0.21 2 6 0.00 0.01 -0.01 -0.01 0.00 0.08 0.00 0.00 -0.23 3 8 -0.02 -0.42 -0.01 0.39 -0.03 0.08 0.14 0.01 -0.24 4 6 0.00 0.25 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 5 8 -0.02 0.25 0.02 0.39 0.02 -0.14 0.14 0.00 0.39 6 6 0.01 0.01 0.00 -0.23 0.00 0.00 -0.08 0.00 -0.01 7 8 0.01 -0.42 0.02 -0.24 -0.03 -0.14 -0.08 0.01 0.39 8 6 0.00 0.01 -0.01 -0.01 0.00 0.08 0.00 0.00 -0.23 9 8 -0.02 -0.42 -0.01 0.39 -0.03 0.08 0.14 0.01 -0.24 10 6 0.00 0.25 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 11 8 -0.02 0.25 0.02 0.39 0.02 -0.14 0.14 0.00 0.39 12 6 0.01 0.01 0.00 -0.23 0.00 0.00 -0.08 0.00 -0.01 13 8 0.01 -0.42 0.02 -0.24 -0.03 -0.14 -0.08 0.01 0.39 10 11 12 A1G EG EG Frequencies -- 302.5753 312.1943 312.1943 Red. masses -- 14.0634 14.0569 14.0569 Frc consts -- 0.7586 0.8072 0.8072 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.28 0.00 0.00 0.33 0.00 0.00 -0.23 3 8 0.00 0.00 -0.29 0.00 0.00 0.34 0.00 0.00 -0.23 4 6 0.00 -0.28 0.00 0.00 0.03 0.00 0.00 0.40 0.00 5 8 0.00 -0.29 0.00 0.00 0.03 0.00 0.00 0.41 0.00 6 6 0.28 0.00 0.00 0.36 0.00 0.00 0.17 0.00 0.00 7 8 0.29 0.00 0.00 0.37 0.00 0.00 0.18 0.00 0.00 8 6 0.00 0.00 0.28 0.00 0.00 -0.33 0.00 0.00 0.23 9 8 0.00 0.00 0.29 0.00 0.00 -0.34 0.00 0.00 0.23 10 6 0.00 0.28 0.00 0.00 -0.03 0.00 0.00 -0.40 0.00 11 8 0.00 0.29 0.00 0.00 -0.03 0.00 0.00 -0.41 0.00 12 6 -0.28 0.00 0.00 -0.36 0.00 0.00 -0.17 0.00 0.00 13 8 -0.29 0.00 0.00 -0.37 0.00 0.00 -0.18 0.00 0.00 13 14 15 T1G T1G T1G Frequencies -- 326.1819 326.1819 326.1819 Red. masses -- 12.7353 12.7353 12.7353 Frc consts -- 0.7983 0.7983 0.7983 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.45 0.00 0.00 0.00 0.00 0.45 0.00 0.00 3 8 0.00 0.21 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 4 6 0.00 0.00 0.45 0.45 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.21 -0.21 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.45 0.00 0.00 0.00 0.45 7 8 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 -0.21 8 6 0.00 0.45 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 9 8 0.00 -0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 10 6 0.00 0.00 -0.45 -0.45 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.21 0.21 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 -0.45 13 8 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.21 16 17 18 T1U T1U T1U Frequencies -- 338.2220 338.2220 338.2220 Red. masses -- 17.0850 17.0850 17.0850 Frc consts -- 1.1515 1.1515 1.1515 IR Inten -- 3.0894 3.0894 3.0894 Atom AN X Y Z X Y Z X Y Z 1 26 -0.20 0.01 0.21 0.21 0.00 0.20 0.00 0.29 -0.01 2 6 -0.16 0.01 -0.29 0.18 0.00 -0.27 0.00 0.24 0.01 3 8 0.05 0.00 -0.30 -0.06 0.00 -0.28 0.00 -0.08 0.01 4 6 -0.16 -0.01 0.18 0.18 -0.01 0.16 0.00 -0.40 -0.01 5 8 0.05 -0.01 -0.06 -0.06 -0.01 -0.05 0.00 -0.41 0.00 6 6 0.27 0.01 0.18 -0.29 0.00 0.16 0.00 0.24 -0.01 7 8 0.28 0.00 -0.06 -0.30 0.00 -0.05 0.00 -0.08 0.00 8 6 -0.16 0.01 -0.29 0.18 0.00 -0.27 0.00 0.24 0.01 9 8 0.05 0.00 -0.30 -0.06 0.00 -0.28 0.00 -0.08 0.01 10 6 -0.16 -0.01 0.18 0.18 -0.01 0.16 0.00 -0.40 -0.01 11 8 0.05 -0.01 -0.06 -0.06 -0.01 -0.05 0.00 -0.41 0.00 12 6 0.27 0.01 0.18 -0.29 0.00 0.16 0.00 0.24 -0.01 13 8 0.28 0.00 -0.06 -0.30 0.00 -0.05 0.00 -0.08 0.00 19 20 21 T2U T2U T2U Frequencies -- 473.1316 473.1316 473.1316 Red. masses -- 12.3179 12.3179 12.3179 Frc consts -- 1.6246 1.6246 1.6246 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 3 8 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 -0.14 0.14 0.00 0.00 6 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 7 8 0.00 0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.00 8 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 9 8 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.48 -0.48 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.14 0.14 0.00 0.00 12 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 13 8 0.00 0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 498.0046 498.0046 498.0046 Red. masses -- 12.2313 12.2313 12.2313 Frc consts -- 1.7873 1.7873 1.7873 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.45 0.00 0.00 0.19 0.00 0.49 0.00 0.00 3 8 0.00 -0.11 0.00 0.00 -0.05 0.00 -0.12 0.00 0.00 4 6 -0.19 0.00 0.45 0.45 0.00 0.19 0.00 0.00 0.00 5 8 0.05 0.00 -0.11 -0.11 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.19 0.00 0.00 -0.45 0.00 0.00 0.00 -0.49 7 8 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.00 0.12 8 6 0.00 -0.45 0.00 0.00 -0.19 0.00 -0.49 0.00 0.00 9 8 0.00 0.11 0.00 0.00 0.05 0.00 0.12 0.00 0.00 10 6 0.19 0.00 -0.45 -0.45 0.00 -0.19 0.00 0.00 0.00 11 8 -0.05 0.00 0.11 0.11 0.00 0.05 0.00 0.00 0.00 12 6 0.00 -0.19 0.00 0.00 0.45 0.00 0.00 0.00 0.49 13 8 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.00 -0.12 25 26 27 T1U T1U T1U Frequencies -- 579.0931 579.0931 579.0931 Red. masses -- 16.3312 16.3312 16.3312 Frc consts -- 3.2267 3.2267 3.2267 IR Inten -- 78.7977 78.7977 78.7977 Atom AN X Y Z X Y Z X Y Z 1 26 0.03 0.01 0.30 -0.01 0.31 -0.01 0.30 0.01 -0.03 2 6 -0.04 -0.02 -0.04 0.02 -0.46 0.00 -0.46 -0.02 0.00 3 8 0.01 0.00 -0.04 -0.01 0.11 0.00 0.11 0.00 0.00 4 6 -0.04 0.00 -0.46 0.02 -0.04 0.01 -0.46 0.00 0.04 5 8 0.01 0.00 0.11 -0.01 -0.04 0.00 0.11 0.00 -0.01 6 6 0.00 -0.02 -0.46 0.00 -0.46 0.01 -0.04 -0.02 0.04 7 8 0.00 0.00 0.11 0.00 0.11 0.00 -0.04 0.00 -0.01 8 6 -0.04 -0.02 -0.04 0.02 -0.46 0.00 -0.46 -0.02 0.00 9 8 0.01 0.00 -0.04 -0.01 0.11 0.00 0.11 0.00 0.00 10 6 -0.04 0.00 -0.46 0.02 -0.04 0.01 -0.46 0.00 0.04 11 8 0.01 0.00 0.11 -0.01 -0.04 0.00 0.11 0.00 -0.01 12 6 0.00 -0.02 -0.46 0.00 -0.46 0.01 -0.04 -0.02 0.04 13 8 0.00 0.00 0.11 0.00 0.11 0.00 -0.04 0.00 -0.01 28 29 30 T1U T1U T1U Frequencies -- 2297.1169 2297.1169 2297.1169 Red. masses -- 13.4086 13.4086 13.4086 Frc consts -- 41.6871 41.6871 41.6871 IR Inten -- 271.8994 271.8994 271.8994 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 -0.40 3 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.29 4 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 6 6 0.40 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 7 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 8 6 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 -0.40 9 8 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.29 10 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 12 6 0.40 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 13 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 2304.5142 2304.5142 2322.2177 Red. masses -- 13.3844 13.3844 13.3785 Frc consts -- 41.8801 41.8801 42.5073 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 0.33 3 8 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.24 4 6 0.00 -0.12 0.00 0.00 -0.45 0.00 0.00 0.33 0.00 5 8 0.00 0.09 0.00 0.00 0.33 0.00 0.00 -0.24 0.00 6 6 -0.45 0.00 0.00 -0.12 0.00 0.00 -0.33 0.00 0.00 7 8 0.33 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 8 6 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 -0.33 9 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.24 10 6 0.00 0.12 0.00 0.00 0.45 0.00 0.00 -0.33 0.00 11 8 0.00 -0.09 0.00 0.00 -0.33 0.00 0.00 0.24 0.00 12 6 0.45 0.00 0.00 0.12 0.00 0.00 0.33 0.00 0.00 13 8 -0.33 0.00 0.00 -0.09 0.00 0.00 -0.24 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 26 and mass 55.93494 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 223.90443 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2796.104462796.104462796.10446 X -0.50988 0.86025 0.00000 Y 0.86025 0.50988 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03098 0.03098 0.03098 Rotational constants (GHZ): 0.64545 0.64545 0.64545 Zero-point vibrational energy 133435.8 (Joules/Mol) 31.89191 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.16 118.16 118.16 144.17 144.17 (Kelvin) 144.17 176.62 176.62 176.62 435.34 449.18 449.18 469.30 469.30 469.30 486.63 486.63 486.63 680.73 680.73 680.73 716.52 716.52 716.52 833.18 833.18 833.18 3305.03 3305.03 3305.03 3315.68 3315.68 3341.15 Zero-point correction= 0.050823 (Hartree/Particle) Thermal correction to Energy= 0.065686 Thermal correction to Enthalpy= 0.066630 Thermal correction to Gibbs Free Energy= 0.011731 Sum of electronic and zero-point Energies= -802.698738 Sum of electronic and thermal Energies= -802.683875 Sum of electronic and thermal Enthalpies= -802.682931 Sum of electronic and thermal Free Energies= -802.737830 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.219 49.063 115.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.121 Rotational 0.889 2.981 25.143 Vibrational 39.441 43.102 48.280 Vibration 1 0.600 1.961 3.839 Vibration 2 0.600 1.961 3.839 Vibration 3 0.600 1.961 3.839 Vibration 4 0.604 1.949 3.450 Vibration 5 0.604 1.949 3.450 Vibration 6 0.604 1.949 3.450 Vibration 7 0.610 1.930 3.057 Vibration 8 0.610 1.930 3.057 Vibration 9 0.610 1.930 3.057 Vibration 10 0.694 1.669 1.403 Vibration 11 0.701 1.650 1.351 Vibration 12 0.701 1.650 1.351 Vibration 13 0.710 1.623 1.279 Vibration 14 0.710 1.623 1.279 Vibration 15 0.710 1.623 1.279 Vibration 16 0.719 1.599 1.221 Vibration 17 0.719 1.599 1.221 Vibration 18 0.719 1.599 1.221 Vibration 19 0.830 1.310 0.729 Vibration 20 0.830 1.310 0.729 Vibration 21 0.830 1.310 0.729 Vibration 22 0.853 1.254 0.663 Vibration 23 0.853 1.254 0.663 Vibration 24 0.853 1.254 0.663 Vibration 25 0.936 1.077 0.487 Vibration 26 0.936 1.077 0.487 Vibration 27 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.401778D-05 -5.396014 -12.424781 Total V=0 0.956958D+18 17.980893 41.402536 Vib (Bot) 0.437493D-18 -18.359028 -42.273225 Vib (Bot) 1 0.250674D+01 0.399109 0.918983 Vib (Bot) 2 0.250674D+01 0.399109 0.918983 Vib (Bot) 3 0.250674D+01 0.399109 0.918983 Vib (Bot) 4 0.204808D+01 0.311346 0.716900 Vib (Bot) 5 0.204808D+01 0.311346 0.716900 Vib (Bot) 6 0.204808D+01 0.311346 0.716900 Vib (Bot) 7 0.166367D+01 0.221068 0.509028 Vib (Bot) 8 0.166367D+01 0.221068 0.509028 Vib (Bot) 9 0.166367D+01 0.221068 0.509028 Vib (Bot) 10 0.627613D+00 -0.202308 -0.465831 Vib (Bot) 11 0.604917D+00 -0.218305 -0.502665 Vib (Bot) 12 0.604917D+00 -0.218305 -0.502665 Vib (Bot) 13 0.574168D+00 -0.240961 -0.554834 Vib (Bot) 14 0.574168D+00 -0.240961 -0.554834 Vib (Bot) 15 0.574168D+00 -0.240961 -0.554834 Vib (Bot) 16 0.549619D+00 -0.259938 -0.598530 Vib (Bot) 17 0.549619D+00 -0.259938 -0.598530 Vib (Bot) 18 0.549619D+00 -0.259938 -0.598530 Vib (Bot) 19 0.355564D+00 -0.449082 -1.034050 Vib (Bot) 20 0.355564D+00 -0.449082 -1.034050 Vib (Bot) 21 0.355564D+00 -0.449082 -1.034050 Vib (Bot) 22 0.330607D+00 -0.480688 -1.106824 Vib (Bot) 23 0.330607D+00 -0.480688 -1.106824 Vib (Bot) 24 0.330607D+00 -0.480688 -1.106824 Vib (Bot) 25 0.263378D+00 -0.579420 -1.334164 Vib (Bot) 26 0.263378D+00 -0.579420 -1.334164 Vib (Bot) 27 0.263378D+00 -0.579420 -1.334164 Vib (V=0) 0.104203D+06 5.017878 11.554092 Vib (V=0) 1 0.305612D+01 0.485170 1.117146 Vib (V=0) 2 0.305612D+01 0.485170 1.117146 Vib (V=0) 3 0.305612D+01 0.485170 1.117146 Vib (V=0) 4 0.260822D+01 0.416345 0.958670 Vib (V=0) 5 0.260822D+01 0.416345 0.958670 Vib (V=0) 6 0.260822D+01 0.416345 0.958670 Vib (V=0) 7 0.223718D+01 0.349702 0.805218 Vib (V=0) 8 0.223718D+01 0.349702 0.805218 Vib (V=0) 9 0.223718D+01 0.349702 0.805218 Vib (V=0) 10 0.130243D+01 0.114755 0.264234 Vib (V=0) 11 0.128481D+01 0.108838 0.250610 Vib (V=0) 12 0.128481D+01 0.108838 0.250610 Vib (V=0) 13 0.126136D+01 0.100839 0.232190 Vib (V=0) 14 0.126136D+01 0.100839 0.232190 Vib (V=0) 15 0.126136D+01 0.100839 0.232190 Vib (V=0) 16 0.124302D+01 0.094479 0.217545 Vib (V=0) 17 0.124302D+01 0.094479 0.217545 Vib (V=0) 18 0.124302D+01 0.094479 0.217545 Vib (V=0) 19 0.111354D+01 0.046704 0.107540 Vib (V=0) 20 0.111354D+01 0.046704 0.107540 Vib (V=0) 21 0.111354D+01 0.046704 0.107540 Vib (V=0) 22 0.109942D+01 0.041163 0.094780 Vib (V=0) 23 0.109942D+01 0.041163 0.094780 Vib (V=0) 24 0.109942D+01 0.041163 0.094780 Vib (V=0) 25 0.106513D+01 0.027401 0.063094 Vib (V=0) 26 0.106513D+01 0.027401 0.063094 Vib (V=0) 27 0.106513D+01 0.027401 0.063094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131689D+09 8.119549 18.695953 Rotational 0.697373D+05 4.843465 11.152491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 0.000000000 0.000000000 2 6 0.000096264 0.000000000 0.000000000 3 8 -0.000054487 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.000096264 5 8 0.000000000 0.000000000 0.000054487 6 6 0.000000000 0.000096264 0.000000000 7 8 0.000000000 -0.000054487 0.000000000 8 6 -0.000096264 0.000000000 0.000000000 9 8 0.000054487 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000096264 11 8 0.000000000 0.000000000 -0.000054487 12 6 0.000000000 -0.000096264 0.000000000 13 8 0.000000000 0.000054487 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096264 RMS 0.000043387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054487 RMS 0.000023784 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 --- 0.04123 0.04301 0.04507 0.04796 0.04809 Eigenvalues --- 0.04855 0.04988 0.05071 0.05461 0.05669 Eigenvalues --- 0.06676 0.06736 0.06804 0.06937 0.07218 Eigenvalues --- 0.08416 0.08666 0.09179 0.09264 0.09839 Eigenvalues --- 0.09937 0.10353 0.10415 0.10415 0.12407 Eigenvalues --- 0.13530 0.13692 1.36615 1.36615 1.36722 Eigenvalues --- 1.36722 1.36722 1.37929 Angle between quadratic step and forces= 46.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.85D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66968 0.00004 0.00000 0.00043 0.00043 3.67011 R2 3.66968 0.00004 0.00000 0.00043 0.00043 3.67011 R3 3.66968 0.00004 0.00000 0.00043 0.00043 3.67011 R4 3.66968 0.00004 0.00000 0.00043 0.00043 3.67011 R5 3.66968 0.00004 0.00000 0.00043 0.00043 3.67011 R6 3.66968 0.00004 0.00000 0.00043 0.00043 3.67011 R7 2.12686 -0.00005 0.00000 -0.00004 -0.00004 2.12681 R8 2.12686 -0.00005 0.00000 -0.00004 -0.00004 2.12681 R9 2.12686 -0.00005 0.00000 -0.00004 -0.00004 2.12681 R10 2.12686 -0.00005 0.00000 -0.00004 -0.00004 2.12681 R11 2.12686 -0.00005 0.00000 -0.00004 -0.00004 2.12681 R12 2.12686 -0.00005 0.00000 -0.00004 -0.00004 2.12681 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.077456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9419 -DE/DX = 0.0 ! ! R2 R(1,4) 1.9419 -DE/DX = 0.0 ! ! R3 R(1,6) 1.9419 -DE/DX = 0.0 ! ! R4 R(1,8) 1.9419 -DE/DX = 0.0 ! ! R5 R(1,10) 1.9419 -DE/DX = 0.0 ! ! R6 R(1,12) 1.9419 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1255 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.1255 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1255 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.1255 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.1255 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.1255 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) 90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-035|Freq|RB3LYP|Gen|C6Fe1O6(2+)|SNA216| 23-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ ChkBas Freq||Fe Complex Opt + Freq||2,1|Fe,-0.18575851,-0.20123839,0.| C,1.7561545226,-0.20123839,0.|O,2.8816383961,-0.20123839,0.|C,-0.18575 851,-0.20123839,-1.9419130326|O,-0.18575851,-0.20123839,-3.0673969061| C,-0.18575851,1.7406746426,0.|O,-0.18575851,2.8661585161,0.|C,-2.12767 15426,-0.20123839,0.|O,-3.2531554161,-0.20123839,0.|C,-0.18575851,-0.2 0123839,1.9419130326|O,-0.18575851,-0.20123839,3.0673969061|C,-0.18575 851,-2.1431514226,0.|O,-0.18575851,-3.2686352961,0.||Version=EM64W-G09 RevD.01|State=1-A1G|HF=-802.7495612|RMSD=9.132e-010|RMSF=4.339e-005|Ze roPoint=0.050823|Thermal=0.0656859|Dipole=0.,0.,0.|DipoleDeriv=-0.8715 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3,0.,-0.00408345,-0.00320324,0.,0.00365070,0.00047911,0.,0.,-0.0032032 4,0.00408345,0.,0.00047911,-0.00365070,0.,-0.01911597,0.,0.,0.00270959 ,0.,0.00408345,-0.00320324,0.,-0.00365070,0.00047911,0.,0.,-0.00320324 ,-0.00408345,0.,0.00047911,0.00365070,0.,1.42034219,0.,0.,-0.06150840, 0.,0.,0.00294923,0.,0.,-0.00011317,0.,0.01686890,-0.00320324,0.,-0.002 33548,-0.00012490,0.,0.,0.01333069,0.,0.,-0.00327002,0.,0.,0.00294923, 0.,0.,-0.00011317,0.,-0.01686890,-0.00320324,0.,0.00233548,-0.00012490 ,0.,0.,0.08403670,0.01672307,0.,0.,0.00047911,0.00233548,0.,-0.0001839 9,-0.00048101,0.,-0.00011317,0.,0.,0.00003136,0.,0.,-0.00327002,0.,0., 0.00085166,0.,0.,0.00047911,-0.00233548,0.,-0.00018399,0.00048101,0.,- 0.00011317,0.,0.,0.00003136,0.,0.,-0.03160478,0.,0.,0.01687347,0.,-0.0 1748063,0.,0.00365070,-0.00012490,0.,-0.00222391,-0.00018399,0.,0.,-0. 00012490,-0.00365070,0.,-0.00018399,0.00222391,0.,0.00270959,0.,0.,-0. 00167772,0.,-0.00365070,-0.00012490,0.,0.00222391,-0.00018399,0.,0.,-0 .00012490,0.00365070,0.,-0.00018399,-0.00222391,0.,-1.35093854,0.,0.,1 .36862286,0.,0.,0.01672307,0.,0.,-0.00011317,0.,0.,0.00003136,0.,-0.00 233548,0.00047911,0.,0.00048101,-0.00018399,0.,0.,-0.00327002,0.,0.,0. 00085166,0.,0.,-0.00011317,0.,0.,0.00003136,0.,0.00233548,0.00047911,0 .,-0.00048101,-0.00018399,0.,0.,-0.03160478,0.,0.,0.01687347||0.,0.,0. ,-0.00009626,0.,0.,0.00005449,0.,0.,0.,0.,0.00009626,0.,0.,-0.00005449 ,0.,-0.00009626,0.,0.,0.00005449,0.,0.00009626,0.,0.,-0.00005449,0.,0. ,0.,0.,-0.00009626,0.,0.,0.00005449,0.,0.00009626,0.,0.,-0.00005449,0. |||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:45:54 2019.