Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11432. 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 17-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_opt _freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ------------------------------------------------------------------ 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=1,40=1/1,7; 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=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 C 0. 0. 1.91541 C 0. 1.91541 0. C 1.91541 0. 0. C 0. 0. -1.91541 C 0. -1.91541 0. C -1.91541 0. 0. O 0. -3.06482 0. O 3.06482 0. 0. O 0. 3.06482 0. O 0. 0. 3.06482 O -3.06482 0. 0. O 0. 0. -3.06482 Fe 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1494 estimate D2E/DX2 ! ! R2 R(1,13) 1.9154 estimate D2E/DX2 ! ! R3 R(2,9) 1.1494 estimate D2E/DX2 ! ! R4 R(2,13) 1.9154 estimate D2E/DX2 ! ! R5 R(3,8) 1.1494 estimate D2E/DX2 ! ! R6 R(3,13) 1.9154 estimate D2E/DX2 ! ! R7 R(4,12) 1.1494 estimate D2E/DX2 ! ! R8 R(4,13) 1.9154 estimate D2E/DX2 ! ! R9 R(5,7) 1.1494 estimate D2E/DX2 ! ! R10 R(5,13) 1.9154 estimate D2E/DX2 ! ! R11 R(6,11) 1.1494 estimate D2E/DX2 ! ! R12 R(6,13) 1.9154 estimate D2E/DX2 ! ! A1 A(1,13,2) 90.0 estimate D2E/DX2 ! ! A2 A(1,13,3) 90.0 estimate D2E/DX2 ! ! A3 A(1,13,5) 90.0 estimate D2E/DX2 ! ! A4 A(1,13,6) 90.0 estimate D2E/DX2 ! ! A5 A(2,13,3) 90.0 estimate D2E/DX2 ! ! A6 A(2,13,4) 90.0 estimate D2E/DX2 ! ! A7 A(2,13,6) 90.0 estimate D2E/DX2 ! ! A8 A(3,13,4) 90.0 estimate D2E/DX2 ! ! A9 A(3,13,5) 90.0 estimate D2E/DX2 ! ! A10 A(4,13,5) 90.0 estimate D2E/DX2 ! ! A11 A(4,13,6) 90.0 estimate D2E/DX2 ! ! A12 A(5,13,6) 90.0 estimate D2E/DX2 ! ! A13 L(10,1,13,7,-1) 180.0 estimate D2E/DX2 ! ! A14 L(9,2,13,8,-1) 180.0 estimate D2E/DX2 ! ! A15 L(8,3,13,7,-1) 180.0 estimate D2E/DX2 ! ! A16 L(12,4,13,7,-1) 180.0 estimate D2E/DX2 ! ! A17 L(7,5,13,8,-1) 180.0 estimate D2E/DX2 ! ! A18 L(11,6,13,7,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,13,4,2,-1) 180.0 estimate D2E/DX2 ! ! A20 L(2,13,5,1,-1) 180.0 estimate D2E/DX2 ! ! A21 L(3,13,6,1,-1) 180.0 estimate D2E/DX2 ! ! A22 L(10,1,13,7,-2) 180.0 estimate D2E/DX2 ! ! A23 L(9,2,13,8,-2) 180.0 estimate D2E/DX2 ! ! A24 L(8,3,13,7,-2) 180.0 estimate D2E/DX2 ! ! A25 L(12,4,13,7,-2) 180.0 estimate D2E/DX2 ! ! A26 L(7,5,13,8,-2) 180.0 estimate D2E/DX2 ! ! A27 L(11,6,13,7,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,13,4,2,-2) 180.0 estimate D2E/DX2 ! ! A29 L(2,13,5,1,-2) 180.0 estimate D2E/DX2 ! ! A30 L(3,13,6,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,13,3,2) -90.0 estimate D2E/DX2 ! ! D2 D(1,13,6,2) 90.0 estimate D2E/DX2 ! ! D3 D(1,13,5,3) -90.0 estimate D2E/DX2 ! ! D4 D(1,13,6,5) -90.0 estimate D2E/DX2 ! ! D5 D(2,13,4,3) 90.0 estimate D2E/DX2 ! ! D6 D(2,13,6,4) 90.0 estimate D2E/DX2 ! ! D7 D(3,13,5,4) -90.0 estimate D2E/DX2 ! ! D8 D(4,13,6,5) 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 6 0 0.000000 0.000000 1.915405 2 6 0 0.000000 1.915405 0.000000 3 6 0 1.915405 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.915405 5 6 0 0.000000 -1.915405 0.000000 6 6 0 -1.915405 0.000000 0.000000 7 8 0 0.000000 -3.064821 0.000000 8 8 0 3.064821 0.000000 0.000000 9 8 0 0.000000 3.064821 0.000000 10 8 0 0.000000 0.000000 3.064821 11 8 0 -3.064821 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.064821 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.708792 0.000000 3 C 2.708792 2.708792 0.000000 4 C 3.830810 2.708792 2.708792 0.000000 5 C 2.708792 3.830810 2.708792 2.708792 0.000000 6 C 2.708792 2.708792 3.830810 2.708792 2.708792 7 O 3.614126 4.980226 3.614126 3.614126 1.149416 8 O 3.614126 3.614126 1.149416 3.614126 3.614126 9 O 3.614126 1.149416 3.614126 3.614126 4.980226 10 O 1.149416 3.614126 3.614126 4.980226 3.614126 11 O 3.614126 3.614126 4.980226 3.614126 3.614126 12 O 4.980226 3.614126 3.614126 1.149416 3.614126 13 Fe 1.915405 1.915405 1.915405 1.915405 1.915405 6 7 8 9 10 6 C 0.000000 7 O 3.614126 0.000000 8 O 4.980226 4.334311 0.000000 9 O 3.614126 6.129642 4.334311 0.000000 10 O 3.614126 4.334311 4.334311 4.334311 0.000000 11 O 1.149416 4.334311 6.129642 4.334311 4.334311 12 O 3.614126 4.334311 4.334311 4.334311 6.129642 13 Fe 1.915405 3.064821 3.064821 3.064821 3.064821 11 12 13 11 O 0.000000 12 O 4.334311 0.000000 13 Fe 3.064821 3.064821 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 6 0 0.000000 0.000000 1.915405 2 6 0 0.000000 1.915405 0.000000 3 6 0 1.915405 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.915405 5 6 0 0.000000 -1.915405 0.000000 6 6 0 -1.915405 0.000000 0.000000 7 8 0 0.000000 -3.064821 0.000000 8 8 0 3.064821 0.000000 0.000000 9 8 0 0.000000 3.064821 0.000000 10 8 0 0.000000 0.000000 3.064821 11 8 0 -3.064821 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.064821 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6503645 0.6503645 0.6503645 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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 0.3047524880D+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 **** 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 0.3047524880D+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 **** 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 13 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 **** 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 833.2596069314 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= 6.49D-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) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (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) (A1G) (EG) (EG) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (T2U) (T2U) (T2U) (A2G) (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 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) = -802.740888973 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0797 ********************************************************************** 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) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (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 -- -19.63614 -19.63614 -19.63607 -19.63607 -19.63607 Alpha occ. eigenvalues -- -19.63604 -10.71102 -10.71102 -10.71102 -10.71101 Alpha occ. eigenvalues -- -10.71101 -10.71095 -3.95514 -2.73068 -2.73068 Alpha occ. eigenvalues -- -2.73068 -1.52451 -1.52351 -1.52351 -1.52351 Alpha occ. eigenvalues -- -1.52316 -1.52316 -1.01597 -0.94333 -0.94333 Alpha occ. eigenvalues -- -0.94333 -0.93832 -0.93832 -0.87990 -0.85404 Alpha occ. eigenvalues -- -0.85404 -0.85404 -0.85295 -0.85295 -0.85295 Alpha occ. eigenvalues -- -0.84661 -0.84661 -0.82943 -0.82943 -0.82943 Alpha occ. eigenvalues -- -0.82244 -0.82244 -0.82244 -0.80155 -0.80155 Alpha occ. eigenvalues -- -0.80155 -0.72384 -0.72384 -0.72384 Alpha virt. eigenvalues -- -0.45436 -0.45436 -0.43870 -0.43870 -0.43870 Alpha virt. eigenvalues -- -0.42343 -0.42343 -0.42343 -0.40174 -0.40174 Alpha virt. eigenvalues -- -0.40174 -0.35463 -0.35463 -0.35463 -0.28818 Alpha virt. eigenvalues -- -0.23797 -0.23797 -0.23797 -0.07006 -0.07006 Alpha virt. eigenvalues -- -0.07006 -0.03372 -0.00693 -0.00693 0.04932 Alpha virt. eigenvalues -- 0.04932 0.04932 0.10116 0.10116 0.10116 Alpha virt. eigenvalues -- 0.22509 0.22509 0.22509 0.26232 0.26854 Alpha virt. eigenvalues -- 0.26854 0.30122 0.30122 0.30122 0.32636 Alpha virt. eigenvalues -- 0.32636 0.32636 0.37231 0.37231 0.37231 Alpha virt. eigenvalues -- 0.43745 0.43745 0.43745 0.45487 0.48168 Alpha virt. eigenvalues -- 0.48168 0.53771 0.53771 0.53771 0.58636 Alpha virt. eigenvalues -- 0.62284 0.62284 0.62284 0.63887 0.63887 Alpha virt. eigenvalues -- 0.64200 0.64200 0.64200 0.73665 0.73665 Alpha virt. eigenvalues -- 0.73665 0.77883 0.77883 0.77883 0.78725 Alpha virt. eigenvalues -- 0.78725 0.78725 1.06761 1.06913 1.06913 Alpha virt. eigenvalues -- 1.09527 1.10239 1.10239 1.10291 1.10291 Alpha virt. eigenvalues -- 1.10291 1.11045 1.12683 1.12683 1.12683 Alpha virt. eigenvalues -- 1.14514 1.14514 1.14514 1.16558 1.16558 Alpha virt. eigenvalues -- 1.16558 1.19812 1.19812 1.20952 1.20952 Alpha virt. eigenvalues -- 1.20952 1.39176 1.39176 1.39176 1.42934 Alpha virt. eigenvalues -- 1.42934 1.42934 1.45018 1.45018 1.55887 Alpha virt. eigenvalues -- 1.56493 1.56493 1.57229 1.58258 1.58258 Alpha virt. eigenvalues -- 1.58258 1.58496 1.58496 1.58496 1.67386 Alpha virt. eigenvalues -- 1.67386 2.03869 2.03869 2.03869 2.11348 Alpha virt. eigenvalues -- 2.20617 2.20617 2.20617 2.21732 2.21732 Alpha virt. eigenvalues -- 2.21732 2.23460 2.23460 2.23460 2.35796 Alpha virt. eigenvalues -- 2.35796 2.35796 2.48920 2.48920 2.63949 Alpha virt. eigenvalues -- 2.67497 2.67497 2.67497 2.72273 2.72273 Alpha virt. eigenvalues -- 37.33991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.715127 -0.008499 -0.008499 -0.022113 -0.008499 -0.008499 2 C -0.008499 4.715127 -0.008499 -0.008499 -0.022113 -0.008499 3 C -0.008499 -0.008499 4.715127 -0.008499 -0.008499 -0.022113 4 C -0.022113 -0.008499 -0.008499 4.715127 -0.008499 -0.008499 5 C -0.008499 -0.022113 -0.008499 -0.008499 4.715127 -0.008499 6 C -0.008499 -0.008499 -0.022113 -0.008499 -0.008499 4.715127 7 O -0.000785 -0.000005 -0.000785 -0.000785 0.647122 -0.000785 8 O -0.000785 -0.000785 0.647122 -0.000785 -0.000785 -0.000005 9 O -0.000785 0.647122 -0.000785 -0.000785 -0.000005 -0.000785 10 O 0.647122 -0.000785 -0.000785 -0.000005 -0.000785 -0.000785 11 O -0.000785 -0.000785 -0.000005 -0.000785 -0.000785 0.647122 12 O -0.000005 -0.000785 -0.000785 0.647122 -0.000785 -0.000785 13 Fe 0.223188 0.223188 0.223188 0.223188 0.223188 0.223188 7 8 9 10 11 12 1 C -0.000785 -0.000785 -0.000785 0.647122 -0.000785 -0.000005 2 C -0.000005 -0.000785 0.647122 -0.000785 -0.000785 -0.000785 3 C -0.000785 0.647122 -0.000785 -0.000785 -0.000005 -0.000785 4 C -0.000785 -0.000785 -0.000785 -0.000005 -0.000785 0.647122 5 C 0.647122 -0.000785 -0.000005 -0.000785 -0.000785 -0.000785 6 C -0.000785 -0.000005 -0.000785 -0.000785 0.647122 -0.000785 7 O 7.404164 -0.000002 0.000000 -0.000002 -0.000002 -0.000002 8 O -0.000002 7.404164 -0.000002 -0.000002 0.000000 -0.000002 9 O 0.000000 -0.000002 7.404164 -0.000002 -0.000002 -0.000002 10 O -0.000002 -0.000002 -0.000002 7.404164 -0.000002 0.000000 11 O -0.000002 0.000000 -0.000002 -0.000002 7.404164 -0.000002 12 O -0.000002 -0.000002 -0.000002 0.000000 -0.000002 7.404164 13 Fe 0.012922 0.012922 0.012922 0.012922 0.012922 0.012922 13 1 C 0.223188 2 C 0.223188 3 C 0.223188 4 C 0.223188 5 C 0.223188 6 C 0.223188 7 O 0.012922 8 O 0.012922 9 O 0.012922 10 O 0.012922 11 O 0.012922 12 O 0.012922 13 Fe 15.059904 Mulliken charges: 1 1 C 0.473817 2 C 0.473817 3 C 0.473817 4 C 0.473817 5 C 0.473817 6 C 0.473817 7 O -0.061056 8 O -0.061056 9 O -0.061056 10 O -0.061056 11 O -0.061056 12 O -0.061056 13 Fe -0.476564 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473817 2 C 0.473817 3 C 0.473817 4 C 0.473817 5 C 0.473817 6 C 0.473817 7 O -0.061056 8 O -0.061056 9 O -0.061056 10 O -0.061056 11 O -0.061056 12 O -0.061056 13 Fe -0.476564 Electronic spatial extent (au): = 2200.9992 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= -53.4700 YY= -53.4700 ZZ= -53.4700 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= -708.6601 YYYY= -708.6601 ZZZZ= -708.6601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -259.8176 XXZZ= -259.8176 YYZZ= -259.8176 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.332596069314D+02 E-N=-3.507217436949D+03 KE= 7.435013133717D+02 Symmetry AG KE= 3.224035601769D+02 Symmetry B1G KE= 1.984773131548D+01 Symmetry B2G KE= 1.984773131548D+01 Symmetry B3G KE= 1.984773131548D+01 Symmetry AU KE= 8.911688752883D-33 Symmetry B1U KE= 1.205181864161D+02 Symmetry B2U KE= 1.205181864161D+02 Symmetry B3U KE= 1.205181864161D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99886 -10.58285 2 C 1 S Val( 2S) 1.11087 -0.69482 3 C 1 S Ryd( 3S) 0.01794 1.51139 4 C 1 px Val( 2p) 0.59998 -0.50764 5 C 1 px Ryd( 3p) 0.00147 0.29613 6 C 1 py Val( 2p) 0.59998 -0.50764 7 C 1 py Ryd( 3p) 0.00147 0.29613 8 C 1 pz Val( 2p) 0.82163 -0.36936 9 C 1 pz Ryd( 3p) 0.02094 2.09245 10 C 1 dxy Ryd( 3d) 0.00001 1.31834 11 C 1 dxz Ryd( 3d) 0.00186 1.95795 12 C 1 dyz Ryd( 3d) 0.00186 1.95795 13 C 1 dx2y2 Ryd( 3d) 0.00003 1.37136 14 C 1 dz2 Ryd( 3d) 0.00115 2.32084 15 C 2 S Cor( 1S) 1.99886 -10.58285 16 C 2 S Val( 2S) 1.11087 -0.69482 17 C 2 S Ryd( 3S) 0.01794 1.51139 18 C 2 px Val( 2p) 0.59998 -0.50764 19 C 2 px Ryd( 3p) 0.00147 0.29613 20 C 2 py Val( 2p) 0.82163 -0.36936 21 C 2 py Ryd( 3p) 0.02094 2.09245 22 C 2 pz Val( 2p) 0.59998 -0.50764 23 C 2 pz Ryd( 3p) 0.00147 0.29613 24 C 2 dxy Ryd( 3d) 0.00186 1.95795 25 C 2 dxz Ryd( 3d) 0.00001 1.31834 26 C 2 dyz Ryd( 3d) 0.00186 1.95795 27 C 2 dx2y2 Ryd( 3d) 0.00087 2.08347 28 C 2 dz2 Ryd( 3d) 0.00031 1.60873 29 C 3 S Cor( 1S) 1.99886 -10.58285 30 C 3 S Val( 2S) 1.11087 -0.69482 31 C 3 S Ryd( 3S) 0.01794 1.51139 32 C 3 px Val( 2p) 0.82163 -0.36936 33 C 3 px Ryd( 3p) 0.02094 2.09245 34 C 3 py Val( 2p) 0.59998 -0.50764 35 C 3 py Ryd( 3p) 0.00147 0.29613 36 C 3 pz Val( 2p) 0.59998 -0.50764 37 C 3 pz Ryd( 3p) 0.00147 0.29613 38 C 3 dxy Ryd( 3d) 0.00186 1.95795 39 C 3 dxz Ryd( 3d) 0.00186 1.95795 40 C 3 dyz Ryd( 3d) 0.00001 1.31834 41 C 3 dx2y2 Ryd( 3d) 0.00087 2.08347 42 C 3 dz2 Ryd( 3d) 0.00031 1.60873 43 C 4 S Cor( 1S) 1.99886 -10.58285 44 C 4 S Val( 2S) 1.11087 -0.69482 45 C 4 S Ryd( 3S) 0.01794 1.51139 46 C 4 px Val( 2p) 0.59998 -0.50764 47 C 4 px Ryd( 3p) 0.00147 0.29613 48 C 4 py Val( 2p) 0.59998 -0.50764 49 C 4 py Ryd( 3p) 0.00147 0.29613 50 C 4 pz Val( 2p) 0.82163 -0.36936 51 C 4 pz Ryd( 3p) 0.02094 2.09245 52 C 4 dxy Ryd( 3d) 0.00001 1.31834 53 C 4 dxz Ryd( 3d) 0.00186 1.95795 54 C 4 dyz Ryd( 3d) 0.00186 1.95795 55 C 4 dx2y2 Ryd( 3d) 0.00003 1.37136 56 C 4 dz2 Ryd( 3d) 0.00115 2.32084 57 C 5 S Cor( 1S) 1.99886 -10.58285 58 C 5 S Val( 2S) 1.11087 -0.69482 59 C 5 S Ryd( 3S) 0.01794 1.51139 60 C 5 px Val( 2p) 0.59998 -0.50764 61 C 5 px Ryd( 3p) 0.00147 0.29613 62 C 5 py Val( 2p) 0.82163 -0.36936 63 C 5 py Ryd( 3p) 0.02094 2.09245 64 C 5 pz Val( 2p) 0.59998 -0.50764 65 C 5 pz Ryd( 3p) 0.00147 0.29613 66 C 5 dxy Ryd( 3d) 0.00186 1.95795 67 C 5 dxz Ryd( 3d) 0.00001 1.31834 68 C 5 dyz Ryd( 3d) 0.00186 1.95795 69 C 5 dx2y2 Ryd( 3d) 0.00087 2.08347 70 C 5 dz2 Ryd( 3d) 0.00031 1.60873 71 C 6 S Cor( 1S) 1.99886 -10.58285 72 C 6 S Val( 2S) 1.11087 -0.69482 73 C 6 S Ryd( 3S) 0.01794 1.51139 74 C 6 px Val( 2p) 0.82163 -0.36936 75 C 6 px Ryd( 3p) 0.02094 2.09245 76 C 6 py Val( 2p) 0.59998 -0.50764 77 C 6 py Ryd( 3p) 0.00147 0.29613 78 C 6 pz Val( 2p) 0.59998 -0.50764 79 C 6 pz Ryd( 3p) 0.00147 0.29613 80 C 6 dxy Ryd( 3d) 0.00186 1.95795 81 C 6 dxz Ryd( 3d) 0.00186 1.95795 82 C 6 dyz Ryd( 3d) 0.00001 1.31834 83 C 6 dx2y2 Ryd( 3d) 0.00087 2.08347 84 C 6 dz2 Ryd( 3d) 0.00031 1.60873 85 O 7 S Cor( 1S) 1.99967 -19.35918 86 O 7 S Val( 2S) 1.71321 -1.35940 87 O 7 S Ryd( 3S) 0.00187 3.65086 88 O 7 px Val( 2p) 1.42819 -0.69148 89 O 7 px Ryd( 3p) 0.00004 0.65448 90 O 7 py Val( 2p) 1.63587 -0.77107 91 O 7 py Ryd( 3p) 0.00030 0.62922 92 O 7 pz Val( 2p) 1.42819 -0.69148 93 O 7 pz Ryd( 3p) 0.00004 0.65448 94 O 7 dxy Ryd( 3d) 0.00664 1.47491 95 O 7 dxz Ryd( 3d) 0.00000 1.35564 96 O 7 dyz Ryd( 3d) 0.00664 1.47491 97 O 7 dx2y2 Ryd( 3d) 0.00652 1.96670 98 O 7 dz2 Ryd( 3d) 0.00217 1.55967 99 O 8 S Cor( 1S) 1.99967 -19.35918 100 O 8 S Val( 2S) 1.71321 -1.35940 101 O 8 S Ryd( 3S) 0.00187 3.65086 102 O 8 px Val( 2p) 1.63587 -0.77107 103 O 8 px Ryd( 3p) 0.00030 0.62922 104 O 8 py Val( 2p) 1.42819 -0.69148 105 O 8 py Ryd( 3p) 0.00004 0.65448 106 O 8 pz Val( 2p) 1.42819 -0.69148 107 O 8 pz Ryd( 3p) 0.00004 0.65448 108 O 8 dxy Ryd( 3d) 0.00664 1.47491 109 O 8 dxz Ryd( 3d) 0.00664 1.47491 110 O 8 dyz Ryd( 3d) 0.00000 1.35564 111 O 8 dx2y2 Ryd( 3d) 0.00652 1.96670 112 O 8 dz2 Ryd( 3d) 0.00217 1.55967 113 O 9 S Cor( 1S) 1.99967 -19.35918 114 O 9 S Val( 2S) 1.71321 -1.35940 115 O 9 S Ryd( 3S) 0.00187 3.65086 116 O 9 px Val( 2p) 1.42819 -0.69148 117 O 9 px Ryd( 3p) 0.00004 0.65448 118 O 9 py Val( 2p) 1.63587 -0.77107 119 O 9 py Ryd( 3p) 0.00030 0.62922 120 O 9 pz Val( 2p) 1.42819 -0.69148 121 O 9 pz Ryd( 3p) 0.00004 0.65448 122 O 9 dxy Ryd( 3d) 0.00664 1.47491 123 O 9 dxz Ryd( 3d) 0.00000 1.35564 124 O 9 dyz Ryd( 3d) 0.00664 1.47491 125 O 9 dx2y2 Ryd( 3d) 0.00652 1.96670 126 O 9 dz2 Ryd( 3d) 0.00217 1.55967 127 O 10 S Cor( 1S) 1.99967 -19.35918 128 O 10 S Val( 2S) 1.71321 -1.35940 129 O 10 S Ryd( 3S) 0.00187 3.65086 130 O 10 px Val( 2p) 1.42819 -0.69148 131 O 10 px Ryd( 3p) 0.00004 0.65448 132 O 10 py Val( 2p) 1.42819 -0.69148 133 O 10 py Ryd( 3p) 0.00004 0.65448 134 O 10 pz Val( 2p) 1.63587 -0.77107 135 O 10 pz Ryd( 3p) 0.00030 0.62922 136 O 10 dxy Ryd( 3d) 0.00000 1.35564 137 O 10 dxz Ryd( 3d) 0.00664 1.47491 138 O 10 dyz Ryd( 3d) 0.00664 1.47491 139 O 10 dx2y2 Ryd( 3d) 0.00000 1.35615 140 O 10 dz2 Ryd( 3d) 0.00870 2.17021 141 O 11 S Cor( 1S) 1.99967 -19.35918 142 O 11 S Val( 2S) 1.71321 -1.35940 143 O 11 S Ryd( 3S) 0.00187 3.65086 144 O 11 px Val( 2p) 1.63587 -0.77107 145 O 11 px Ryd( 3p) 0.00030 0.62922 146 O 11 py Val( 2p) 1.42819 -0.69148 147 O 11 py Ryd( 3p) 0.00004 0.65448 148 O 11 pz Val( 2p) 1.42819 -0.69148 149 O 11 pz Ryd( 3p) 0.00004 0.65448 150 O 11 dxy Ryd( 3d) 0.00664 1.47491 151 O 11 dxz Ryd( 3d) 0.00664 1.47491 152 O 11 dyz Ryd( 3d) 0.00000 1.35564 153 O 11 dx2y2 Ryd( 3d) 0.00652 1.96670 154 O 11 dz2 Ryd( 3d) 0.00217 1.55967 155 O 12 S Cor( 1S) 1.99967 -19.35918 156 O 12 S Val( 2S) 1.71321 -1.35940 157 O 12 S Ryd( 3S) 0.00187 3.65086 158 O 12 px Val( 2p) 1.42819 -0.69148 159 O 12 px Ryd( 3p) 0.00004 0.65448 160 O 12 py Val( 2p) 1.42819 -0.69148 161 O 12 py Ryd( 3p) 0.00004 0.65448 162 O 12 pz Val( 2p) 1.63587 -0.77107 163 O 12 pz Ryd( 3p) 0.00030 0.62922 164 O 12 dxy Ryd( 3d) 0.00000 1.35564 165 O 12 dxz Ryd( 3d) 0.00664 1.47491 166 O 12 dyz Ryd( 3d) 0.00664 1.47491 167 O 12 dx2y2 Ryd( 3d) 0.00000 1.35615 168 O 12 dz2 Ryd( 3d) 0.00870 2.17021 169 Fe 13 S Cor( 3S) 1.98898 -3.81571 170 Fe 13 S Val( 4S) 0.51298 0.32306 171 Fe 13 S Ryd( 5S) 0.00259 5.74140 172 Fe 13 px Cor( 3p) 1.99728 -2.70280 173 Fe 13 px Val( 4p) 0.37709 -0.20448 174 Fe 13 px Ryd( 5p) 0.00064 0.29886 175 Fe 13 py Cor( 3p) 1.99728 -2.70280 176 Fe 13 py Val( 4p) 0.37709 -0.20448 177 Fe 13 py Ryd( 5p) 0.00064 0.29886 178 Fe 13 pz Cor( 3p) 1.99728 -2.70280 179 Fe 13 pz Val( 4p) 0.37709 -0.20448 180 Fe 13 pz Ryd( 5p) 0.00064 0.29886 181 Fe 13 dxy Val( 3d) 1.89410 -0.71787 182 Fe 13 dxy Ryd( 4d) 0.00257 0.34236 183 Fe 13 dxz Val( 3d) 1.89410 -0.71787 184 Fe 13 dxz Ryd( 4d) 0.00257 0.34236 185 Fe 13 dyz Val( 3d) 1.89410 -0.71787 186 Fe 13 dyz Ryd( 4d) 0.00257 0.34236 187 Fe 13 dx2y2 Val( 3d) 1.10579 -0.68600 188 Fe 13 dx2y2 Ryd( 4d) 0.01211 0.98005 189 Fe 13 dz2 Val( 3d) 1.10579 -0.68600 190 Fe 13 dz2 Ryd( 4d) 0.01211 0.98005 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Fe 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.82195 1.99886 3.13247 0.04672 5.17805 C 2 0.82195 1.99886 3.13247 0.04672 5.17805 C 3 0.82195 1.99886 3.13247 0.04672 5.17805 C 4 0.82195 1.99886 3.13247 0.04672 5.17805 C 5 0.82195 1.99886 3.13247 0.04672 5.17805 C 6 0.82195 1.99886 3.13247 0.04672 5.17805 O 7 -0.22939 1.99967 6.20547 0.02425 8.22939 O 8 -0.22939 1.99967 6.20547 0.02425 8.22939 O 9 -0.22939 1.99967 6.20547 0.02425 8.22939 O 10 -0.22939 1.99967 6.20547 0.02425 8.22939 O 11 -0.22939 1.99967 6.20547 0.02425 8.22939 O 12 -0.22939 1.99967 6.20547 0.02425 8.22939 Fe 13 -1.55537 17.98081 9.53813 0.03643 27.55537 ======================================================================= * Total * 2.00000 41.97196 65.56580 0.46223 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.97196 ( 99.9124% of 32) Valence 65.56580 ( 99.3421% of 66) Natural Minimal Basis 107.53777 ( 99.5720% of 108) Natural Rydberg Basis 0.46223 ( 0.4280% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 2 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 3 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 4 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 5 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 6 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) O 7 [core]2S( 1.71)2p( 4.49)3d( 0.02) O 8 [core]2S( 1.71)2p( 4.49)3d( 0.02) O 9 [core]2S( 1.71)2p( 4.49)3d( 0.02) O 10 [core]2S( 1.71)2p( 4.49)3d( 0.02) O 11 [core]2S( 1.71)2p( 4.49)3d( 0.02) O 12 [core]2S( 1.71)2p( 4.49)3d( 0.02) Fe 13 [core]4S( 0.51)3d( 7.89)4p( 1.13)4d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 105.28886 2.71114 16 24 0 9 3 3 1.44 2(2) 1.90 105.28886 2.71114 16 24 0 9 3 3 1.44 3(1) 1.80 106.89793 1.10207 16 24 0 9 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Fe 13 -------------------------------------------------------- Effective Core 10.00000 Core 31.97197 ( 99.912% of 32) Valence Lewis 64.92596 ( 98.373% of 66) ================== ============================ Total Lewis 106.89793 ( 98.980% of 108) ----------------------------------------------------- Valence non-Lewis 0.95650 ( 0.886% of 108) Rydberg non-Lewis 0.14557 ( 0.135% of 108) ================== ============================ Total non-Lewis 1.10207 ( 1.020% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99703) BD ( 1) C 1 - O 10 ( 28.71%) 0.5358* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 10 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0000 0.0000 0.0000 2. (1.99703) BD ( 2) C 1 - O 10 ( 28.71%) 0.5358* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 ( 71.29%) 0.8443* O 10 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0000 0.0000 3. (1.99326) BD ( 3) C 1 - O 10 ( 30.92%) 0.5561* C 1 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 0.0000 0.0000 0.7902 0.0905 0.0000 0.0000 0.0000 0.0000 0.0412 ( 69.08%) 0.8311* O 10 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 0.0000 0.0000 -0.7435 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0690 4. (1.90530) BD ( 1) C 1 -Fe 13 ( 68.86%) 0.8298* C 1 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) 0.0006 0.8020 -0.0478 0.0000 0.0000 0.0000 0.0000 -0.5942 0.0383 0.0000 0.0000 0.0000 0.0000 0.0010 ( 31.14%) 0.5580*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0018 0.4082 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5746 0.0563 5. (1.99703) BD ( 1) C 2 - O 9 ( 28.71%) 0.5358* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 9 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0000 0.0000 0.0000 0.0000 6. (1.99703) BD ( 2) C 2 - O 9 ( 28.71%) 0.5358* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0527 0.0000 0.0000 ( 71.29%) 0.8443* O 9 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 -0.0681 0.0000 0.0000 7. (1.99326) BD ( 3) C 2 - O 9 ( 30.92%) 0.5561* C 2 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 0.7902 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0206 ( 69.08%) 0.8311* O 9 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 -0.7435 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 -0.0345 8. (1.90530) BD ( 1) C 2 -Fe 13 ( 68.86%) 0.8298* C 2 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) 0.0006 0.8020 -0.0478 0.0000 0.0000 -0.5942 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0005 ( 31.14%) 0.5580*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0018 0.4082 -0.0005 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 -0.0488 -0.2873 -0.0282 9. (1.99703) BD ( 1) C 3 - O 8 ( 28.71%) 0.5358* C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0527 0.0000 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 8 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 -0.0681 0.0000 0.0000 0.0000 0.0000 10. (1.99703) BD ( 2) C 3 - O 8 ( 28.71%) 0.5358* C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0527 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 8 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 -0.0681 0.0000 0.0000 0.0000 11. (1.99326) BD ( 3) C 3 - O 8 ( 30.92%) 0.5561* C 3 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.7902 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0206 ( 69.08%) 0.8311* O 8 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 -0.7435 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0597 -0.0345 12. (1.90530) BD ( 1) C 3 -Fe 13 ( 68.86%) 0.8298* C 3 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) 0.0006 0.8020 -0.0478 -0.5942 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0005 ( 31.14%) 0.5580*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0018 0.4082 -0.0005 -0.0013 0.7071 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 0.0488 -0.2873 -0.0282 13. (1.99703) BD ( 1) C 4 - O 12 ( 28.71%) 0.5358* C 4 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 12 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 0.0000 14. (1.99703) BD ( 2) C 4 - O 12 ( 28.71%) 0.5358* C 4 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 ( 71.29%) 0.8443* O 12 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 15. (1.99326) BD ( 3) C 4 - O 12 ( 30.92%) 0.5561* C 4 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 0.0000 0.0000 -0.7902 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0412 ( 69.08%) 0.8311* O 12 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 0.0000 0.0000 0.7435 0.0001 0.0000 0.0000 0.0000 0.0000 0.0690 16. (1.90530) BD ( 1) C 4 -Fe 13 ( 68.86%) 0.8298* C 4 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) 0.0006 0.8020 -0.0478 0.0000 0.0000 0.0000 0.0000 0.5942 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0010 ( 31.14%) 0.5580*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0018 0.4082 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5746 0.0563 17. (1.99703) BD ( 1) C 5 - O 7 ( 28.71%) 0.5358* C 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 7 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 0.0000 0.0000 18. (1.99703) BD ( 2) C 5 - O 7 ( 28.71%) 0.5358* C 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 -0.0527 0.0000 0.0000 ( 71.29%) 0.8443* O 7 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0681 0.0000 0.0000 19. (1.99326) BD ( 3) C 5 - O 7 ( 30.92%) 0.5561* C 5 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 -0.7902 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0206 ( 69.08%) 0.8311* O 7 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 0.7435 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 -0.0345 20. (1.90530) BD ( 1) C 5 -Fe 13 ( 68.86%) 0.8298* C 5 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) 0.0006 0.8020 -0.0478 0.0000 0.0000 0.5942 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0005 ( 31.14%) 0.5580*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0018 0.4082 -0.0005 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 -0.0488 -0.2873 -0.0282 21. (1.99703) BD ( 1) C 6 - O 11 ( 28.71%) 0.5358* C 6 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 11 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0681 0.0000 0.0000 0.0000 0.0000 22. (1.99703) BD ( 2) C 6 - O 11 ( 28.71%) 0.5358* C 6 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 -0.0527 0.0000 0.0000 0.0000 ( 71.29%) 0.8443* O 11 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0681 0.0000 0.0000 0.0000 23. (1.99326) BD ( 3) C 6 - O 11 ( 30.92%) 0.5561* C 6 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 -0.7902 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0206 ( 69.08%) 0.8311* O 11 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.7435 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0597 -0.0345 24. (1.90530) BD ( 1) C 6 -Fe 13 ( 68.86%) 0.8298* C 6 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) 0.0006 0.8020 -0.0478 0.5942 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0005 ( 31.14%) 0.5580*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0018 0.4082 -0.0005 0.0013 -0.7071 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 0.0488 -0.2873 -0.0282 25. (1.99887) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99887) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99887) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99887) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99887) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99887) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99967) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99967) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99967) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99967) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99967) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99967) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.98895) CR ( 1)Fe 13 s(100.00%) 1.0000 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99727) CR ( 2)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99727) CR ( 3)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99727) CR ( 4)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.98007) LP ( 1) O 7 s( 55.75%)p 0.79( 44.15%)d 0.00( 0.09%) -0.0005 0.7466 -0.0129 0.0000 0.0000 -0.6645 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.0152 42. (1.98007) LP ( 1) O 8 s( 55.75%)p 0.79( 44.15%)d 0.00( 0.09%) -0.0005 0.7466 -0.0129 0.6645 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0152 43. (1.98007) LP ( 1) O 9 s( 55.75%)p 0.79( 44.15%)d 0.00( 0.09%) -0.0005 0.7466 -0.0129 0.0000 0.0000 0.6645 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.0152 44. (1.98007) LP ( 1) O 10 s( 55.75%)p 0.79( 44.15%)d 0.00( 0.09%) -0.0005 0.7466 -0.0129 0.0000 0.0000 0.0000 0.0000 0.6645 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0305 45. (1.98007) LP ( 1) O 11 s( 55.75%)p 0.79( 44.15%)d 0.00( 0.09%) -0.0005 0.7466 -0.0129 -0.6645 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0152 46. (1.98007) LP ( 1) O 12 s( 55.75%)p 0.79( 44.15%)d 0.00( 0.09%) -0.0005 0.7466 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.6645 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0305 47. (1.89659) LP ( 1)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.89659) LP ( 2)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.89659) LP ( 3)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0362 0.0000 0.0000 0.0000 0.0000 50. (0.01458) RY*( 1) C 1 s( 15.22%)p 5.57( 84.75%)d 0.00( 0.03%) 0.0000 -0.0944 0.3786 0.0000 0.0000 0.0000 0.0000 -0.0989 0.9153 0.0000 0.0000 0.0000 0.0000 -0.0163 51. (0.00219) RY*( 2) C 1 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.01%) 0.0000 -0.0072 0.9142 0.0000 0.0000 0.0000 0.0000 -0.1084 -0.3904 0.0000 0.0000 0.0000 0.0000 0.0102 52. (0.00165) RY*( 3) C 1 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.0000 0.0000 -0.3758 0.0000 0.0000 53. (0.00165) RY*( 4) C 1 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3758 0.0000 0.0000 0.0000 54. (0.00045) RY*( 5) C 1 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 -0.0478 0.3765 0.0000 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 55. (0.00045) RY*( 6) C 1 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0478 0.3765 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 56. (0.00010) RY*( 7) C 1 s( 0.08%)p 1.65( 0.13%)d99.99( 99.79%) 0.0000 0.0266 0.0088 0.0000 0.0000 0.0000 0.0000 0.0325 -0.0152 0.0000 0.0000 0.0000 0.0000 -0.9990 57. (0.00003) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00001) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.01458) RY*( 1) C 2 s( 15.22%)p 5.57( 84.75%)d 0.00( 0.03%) 0.0000 -0.0944 0.3786 0.0000 0.0000 -0.0989 0.9153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.0082 60. (0.00219) RY*( 2) C 2 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.01%) 0.0000 -0.0072 0.9142 0.0000 0.0000 -0.1084 -0.3904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0051 61. (0.00165) RY*( 3) C 2 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.0000 0.0000 -0.3758 0.0000 0.0000 0.0000 0.0000 62. (0.00165) RY*( 4) C 2 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 -0.3758 0.0000 0.0000 63. (0.00045) RY*( 5) C 2 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 -0.0478 0.3765 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 0.0000 64. (0.00045) RY*( 6) C 2 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0478 0.3765 0.0000 0.0000 0.9252 0.0000 0.0000 65. (0.00010) RY*( 7) C 2 s( 0.08%)p 1.65( 0.13%)d99.99( 99.79%) 0.0000 0.0266 0.0088 0.0000 0.0000 0.0325 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.8651 0.4995 66. (0.00003) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00001) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01458) RY*( 1) C 3 s( 15.22%)p 5.57( 84.75%)d 0.00( 0.03%) 0.0000 -0.0944 0.3786 -0.0989 0.9153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0082 69. (0.00219) RY*( 2) C 3 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.01%) 0.0000 -0.0072 0.9142 -0.1084 -0.3904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0051 70. (0.00165) RY*( 3) C 3 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 -0.3758 0.0000 0.0000 0.0000 0.0000 71. (0.00165) RY*( 4) C 3 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 -0.3758 0.0000 0.0000 0.0000 72. (0.00045) RY*( 5) C 3 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0478 0.3765 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 0.0000 73. (0.00045) RY*( 6) C 3 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0478 0.3765 0.0000 0.9252 0.0000 0.0000 0.0000 74. (0.00010) RY*( 7) C 3 s( 0.08%)p 1.65( 0.13%)d99.99( 99.79%) 0.0000 0.0266 0.0088 0.0325 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8651 0.4995 75. (0.00003) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01458) RY*( 1) C 4 s( 15.22%)p 5.57( 84.75%)d 0.00( 0.03%) 0.0000 -0.0944 0.3786 0.0000 0.0000 0.0000 0.0000 0.0989 -0.9153 0.0000 0.0000 0.0000 0.0000 -0.0163 78. (0.00219) RY*( 2) C 4 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.01%) 0.0000 -0.0072 0.9142 0.0000 0.0000 0.0000 0.0000 0.1084 0.3904 0.0000 0.0000 0.0000 0.0000 0.0102 79. (0.00165) RY*( 3) C 4 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.0000 0.0000 0.3758 0.0000 0.0000 80. (0.00165) RY*( 4) C 4 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.0000 0.0000 0.0000 0.3758 0.0000 0.0000 0.0000 81. (0.00045) RY*( 5) C 4 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0478 -0.3765 0.0000 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 82. (0.00045) RY*( 6) C 4 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 -0.3765 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 83. (0.00010) RY*( 7) C 4 s( 0.08%)p 1.65( 0.13%)d99.99( 99.79%) 0.0000 0.0266 0.0088 0.0000 0.0000 0.0000 0.0000 -0.0325 0.0152 0.0000 0.0000 0.0000 0.0000 -0.9990 84. (0.00003) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00001) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01458) RY*( 1) C 5 s( 15.22%)p 5.57( 84.75%)d 0.00( 0.03%) 0.0000 -0.0944 0.3786 0.0000 0.0000 0.0989 -0.9153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.0082 87. (0.00219) RY*( 2) C 5 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.01%) 0.0000 -0.0072 0.9142 0.0000 0.0000 0.1084 0.3904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0051 88. (0.00165) RY*( 3) C 5 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.0000 0.0000 0.3758 0.0000 0.0000 0.0000 0.0000 89. (0.00165) RY*( 4) C 5 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.3758 0.0000 0.0000 90. (0.00045) RY*( 5) C 5 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0478 -0.3765 0.0000 0.0000 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 0.0000 91. (0.00045) RY*( 6) C 5 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 -0.3765 0.0000 0.0000 0.9252 0.0000 0.0000 92. (0.00010) RY*( 7) C 5 s( 0.08%)p 1.65( 0.13%)d99.99( 99.79%) 0.0000 0.0266 0.0088 0.0000 0.0000 -0.0325 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.8651 0.4995 93. (0.00003) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00001) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01458) RY*( 1) C 6 s( 15.22%)p 5.57( 84.75%)d 0.00( 0.03%) 0.0000 -0.0944 0.3786 0.0989 -0.9153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0082 96. (0.00219) RY*( 2) C 6 s( 83.58%)p 0.20( 16.41%)d 0.00( 0.01%) 0.0000 -0.0072 0.9142 0.1084 0.3904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0051 97. (0.00165) RY*( 3) C 6 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.0000 0.3758 0.0000 0.0000 0.0000 0.0000 98. (0.00165) RY*( 4) C 6 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.9264 0.0000 0.3758 0.0000 0.0000 0.0000 99. (0.00045) RY*( 5) C 6 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 -0.3765 0.0000 0.0000 0.9252 0.0000 0.0000 0.0000 0.0000 100. (0.00045) RY*( 6) C 6 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 -0.3765 0.0000 0.9252 0.0000 0.0000 0.0000 101. (0.00010) RY*( 7) C 6 s( 0.08%)p 1.65( 0.13%)d99.99( 99.79%) 0.0000 0.0266 0.0088 -0.0325 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8651 0.4995 102. (0.00003) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00001) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00127) RY*( 1) O 7 s( 71.43%)p 0.19( 13.87%)d 0.21( 14.70%) 0.0000 -0.0134 0.8450 0.0000 0.0000 -0.0462 -0.3695 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3321 -0.1917 105. (0.00012) RY*( 2) O 7 s( 25.52%)p 2.43( 62.06%)d 0.49( 12.42%) 0.0000 0.0093 0.5051 0.0000 0.0000 0.0107 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.3052 0.1762 106. (0.00004) RY*( 3) O 7 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 107. (0.00004) RY*( 4) O 7 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 108. (0.00002) RY*( 5) O 7 s( 3.05%)p 8.07( 24.64%)d23.69( 72.31%) 109. (0.00000) RY*( 6) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 110. (0.00001) RY*( 7) O 7 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 111. (0.00001) RY*( 8) O 7 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 112. (0.00000) RY*( 9) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00127) RY*( 1) O 8 s( 71.43%)p 0.19( 13.87%)d 0.21( 14.70%) 0.0000 -0.0134 0.8450 0.0462 0.3695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3321 -0.1917 114. (0.00012) RY*( 2) O 8 s( 25.52%)p 2.43( 62.06%)d 0.49( 12.42%) 0.0000 0.0093 0.5051 -0.0107 -0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3052 0.1762 115. (0.00004) RY*( 3) O 8 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 116. (0.00004) RY*( 4) O 8 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 117. (0.00002) RY*( 5) O 8 s( 3.05%)p 8.07( 24.64%)d23.69( 72.31%) 118. (0.00001) RY*( 6) O 8 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 119. (0.00000) RY*( 7) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 120. (0.00001) RY*( 8) O 8 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00127) RY*( 1) O 9 s( 71.43%)p 0.19( 13.87%)d 0.21( 14.70%) 0.0000 -0.0134 0.8450 0.0000 0.0000 0.0462 0.3695 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3321 -0.1917 123. (0.00012) RY*( 2) O 9 s( 25.52%)p 2.43( 62.06%)d 0.49( 12.42%) 0.0000 0.0093 0.5051 0.0000 0.0000 -0.0107 -0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.3052 0.1762 124. (0.00004) RY*( 3) O 9 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 125. (0.00004) RY*( 4) O 9 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 126. (0.00002) RY*( 5) O 9 s( 3.05%)p 8.07( 24.64%)d23.69( 72.31%) 127. (0.00000) RY*( 6) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 128. (0.00001) RY*( 7) O 9 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 129. (0.00001) RY*( 8) O 9 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00127) RY*( 1) O 10 s( 71.43%)p 0.19( 13.87%)d 0.21( 14.70%) 0.0000 -0.0134 0.8450 0.0000 0.0000 0.0000 0.0000 0.0462 0.3695 0.0000 0.0000 0.0000 0.0000 0.3835 132. (0.00012) RY*( 2) O 10 s( 25.52%)p 2.43( 62.06%)d 0.49( 12.42%) 0.0000 0.0093 0.5051 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.7877 0.0000 0.0000 0.0000 0.0000 -0.3524 133. (0.00004) RY*( 3) O 10 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 134. (0.00004) RY*( 4) O 10 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 135. (0.00002) RY*( 5) O 10 s( 3.05%)p 8.07( 24.64%)d23.69( 72.31%) 136. (0.00001) RY*( 6) O 10 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 137. (0.00001) RY*( 7) O 10 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00127) RY*( 1) O 11 s( 71.43%)p 0.19( 13.87%)d 0.21( 14.70%) 0.0000 -0.0134 0.8450 -0.0462 -0.3695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3321 -0.1917 141. (0.00012) RY*( 2) O 11 s( 25.52%)p 2.43( 62.06%)d 0.49( 12.42%) 0.0000 0.0093 0.5051 0.0107 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3052 0.1762 142. (0.00004) RY*( 3) O 11 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 143. (0.00004) RY*( 4) O 11 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 144. (0.00002) RY*( 5) O 11 s( 3.05%)p 8.07( 24.64%)d23.69( 72.31%) 145. (0.00001) RY*( 6) O 11 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 146. (0.00000) RY*( 7) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 147. (0.00001) RY*( 8) O 11 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00127) RY*( 1) O 12 s( 71.43%)p 0.19( 13.87%)d 0.21( 14.70%) 0.0000 -0.0134 0.8450 0.0000 0.0000 0.0000 0.0000 -0.0462 -0.3695 0.0000 0.0000 0.0000 0.0000 0.3835 150. (0.00012) RY*( 2) O 12 s( 25.52%)p 2.43( 62.06%)d 0.49( 12.42%) 0.0000 0.0093 0.5051 0.0000 0.0000 0.0000 0.0000 0.0107 0.7877 0.0000 0.0000 0.0000 0.0000 -0.3524 151. (0.00004) RY*( 3) O 12 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 152. (0.00004) RY*( 4) O 12 s( 0.00%)p 1.00( 83.69%)d 0.19( 16.31%) 153. (0.00002) RY*( 5) O 12 s( 3.05%)p 8.07( 24.64%)d23.69( 72.31%) 154. (0.00001) RY*( 6) O 12 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 155. (0.00001) RY*( 7) O 12 s( 0.00%)p 1.00( 16.77%)d 4.96( 83.23%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00259) RY*( 1)Fe 13 s(100.00%) 0.0000 0.0012 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (0.00251) RY*( 2)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0976 0.9952 0.0000 0.0000 160. (0.00251) RY*( 3)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0976 0.9952 161. (0.00065) RY*( 4)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00065) RY*( 5)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 163. (0.00065) RY*( 6)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (0.00008) RY*( 7)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 165. (0.00008) RY*( 8)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00008) RY*( 9)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.03901) BD*( 1) C 1 - O 10 ( 71.29%) 0.8443* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 10 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0000 0.0000 0.0000 168. (0.03901) BD*( 2) C 1 - O 10 ( 71.29%) 0.8443* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 ( 28.71%) -0.5358* O 10 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0000 0.0000 169. (0.00508) BD*( 3) C 1 - O 10 ( 69.08%) 0.8311* C 1 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 0.0000 0.0000 0.7902 0.0905 0.0000 0.0000 0.0000 0.0000 0.0412 ( 30.92%) -0.5561* O 10 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 0.0000 0.0000 -0.7435 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0690 170. (0.07632) BD*( 1) C 1 -Fe 13 ( 31.14%) 0.5580* C 1 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) -0.0006 -0.8020 0.0478 0.0000 0.0000 0.0000 0.0000 0.5942 -0.0383 0.0000 0.0000 0.0000 0.0000 -0.0010 ( 68.86%) -0.8298*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0018 -0.4082 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5746 -0.0563 171. (0.03901) BD*( 1) C 2 - O 9 ( 71.29%) 0.8443* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0527 0.0000 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 9 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0681 0.0000 0.0000 0.0000 0.0000 172. (0.03901) BD*( 2) C 2 - O 9 ( 71.29%) 0.8443* C 2 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0527 0.0000 0.0000 ( 28.71%) -0.5358* O 9 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 -0.0681 0.0000 0.0000 173. (0.00508) BD*( 3) C 2 - O 9 ( 69.08%) 0.8311* C 2 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 0.7902 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0206 ( 30.92%) -0.5561* O 9 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 -0.7435 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 -0.0345 174. (0.07632) BD*( 1) C 2 -Fe 13 ( 31.14%) 0.5580* C 2 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) -0.0006 -0.8020 0.0478 0.0000 0.0000 0.5942 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0005 ( 68.86%) -0.8298*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0018 -0.4082 0.0005 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 0.0488 0.2873 0.0282 175. (0.03901) BD*( 1) C 3 - O 8 ( 71.29%) 0.8443* C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0527 0.0000 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 8 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 -0.0681 0.0000 0.0000 0.0000 0.0000 176. (0.03901) BD*( 2) C 3 - O 8 ( 71.29%) 0.8443* C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0527 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 8 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 -0.0681 0.0000 0.0000 0.0000 177. (0.00508) BD*( 3) C 3 - O 8 ( 69.08%) 0.8311* C 3 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.7902 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0206 ( 30.92%) -0.5561* O 8 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 -0.7435 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0597 -0.0345 178. (0.07632) BD*( 1) C 3 -Fe 13 ( 31.14%) 0.5580* C 3 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) -0.0006 -0.8020 0.0478 0.5942 -0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0005 ( 68.86%) -0.8298*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0018 -0.4082 0.0005 0.0013 -0.7071 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 -0.0488 0.2873 0.0282 179. (0.03901) BD*( 1) C 4 - O 12 ( 71.29%) 0.8443* C 4 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 12 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 0.0000 180. (0.03901) BD*( 2) C 4 - O 12 ( 71.29%) 0.8443* C 4 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 ( 28.71%) -0.5358* O 12 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 181. (0.00508) BD*( 3) C 4 - O 12 ( 69.08%) 0.8311* C 4 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 0.0000 0.0000 -0.7902 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0412 ( 30.92%) -0.5561* O 12 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 0.0000 0.0000 0.7435 0.0001 0.0000 0.0000 0.0000 0.0000 0.0690 182. (0.07632) BD*( 1) C 4 -Fe 13 ( 31.14%) 0.5580* C 4 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) -0.0006 -0.8020 0.0478 0.0000 0.0000 0.0000 0.0000 -0.5942 0.0383 0.0000 0.0000 0.0000 0.0000 -0.0010 ( 68.86%) -0.8298*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0018 -0.4082 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5746 -0.0563 183. (0.03901) BD*( 1) C 5 - O 7 ( 71.29%) 0.8443* C 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 7 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 0.0000 0.0000 184. (0.03901) BD*( 2) C 5 - O 7 ( 71.29%) 0.8443* C 5 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 -0.0527 0.0000 0.0000 ( 28.71%) -0.5358* O 7 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0681 0.0000 0.0000 185. (0.00508) BD*( 3) C 5 - O 7 ( 69.08%) 0.8311* C 5 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 0.0000 0.0000 -0.7902 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0206 ( 30.92%) -0.5561* O 7 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.0000 0.0000 0.7435 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 -0.0345 186. (0.07632) BD*( 1) C 5 -Fe 13 ( 31.14%) 0.5580* C 5 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) -0.0006 -0.8020 0.0478 0.0000 0.0000 -0.5942 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0005 ( 68.86%) -0.8298*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0018 -0.4082 0.0005 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 0.0488 0.2873 0.0282 187. (0.03901) BD*( 1) C 6 - O 11 ( 71.29%) 0.8443* C 6 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 0.0000 -0.0527 0.0000 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 11 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0000 0.0681 0.0000 0.0000 0.0000 0.0000 188. (0.03901) BD*( 2) C 6 - O 11 ( 71.29%) 0.8443* C 6 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0027 0.0000 -0.0527 0.0000 0.0000 0.0000 ( 28.71%) -0.5358* O 11 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0025 0.0000 0.0681 0.0000 0.0000 0.0000 189. (0.00508) BD*( 3) C 6 - O 11 ( 69.08%) 0.8311* C 6 s( 36.57%)p 1.73( 63.26%)d 0.00( 0.17%) -0.0007 0.5891 0.1365 -0.7902 -0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 -0.0206 ( 30.92%) -0.5561* O 11 s( 44.25%)p 1.25( 55.28%)d 0.01( 0.48%) 0.0000 0.6649 0.0199 0.7435 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0597 -0.0345 190. (0.07632) BD*( 1) C 6 -Fe 13 ( 31.14%) 0.5580* C 6 s( 64.55%)p 0.55( 35.45%)d 0.00( 0.00%) -0.0006 -0.8020 0.0478 -0.5942 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0005 ( 68.86%) -0.8298*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0018 -0.4082 0.0005 -0.0013 0.7071 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4976 -0.0488 0.2873 0.0282 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 10 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 10 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1) C 2 - O 9 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - O 9 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 2) C 3 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 12 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 12 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 17. BD ( 1) C 5 - O 7 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 2) C 5 - O 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 6 - O 11 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 22. BD ( 2) C 6 - O 11 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) O 7 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1) O 11 -- -- 90.0 180.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) C 1 - O 10 / 50. RY*( 1) C 1 4.70 2.50 0.097 3. BD ( 3) C 1 - O 10 / 51. RY*( 2) C 1 1.83 4.23 0.079 3. BD ( 3) C 1 - O 10 / 59. RY*( 1) C 2 1.04 2.50 0.046 3. BD ( 3) C 1 - O 10 / 60. RY*( 2) C 2 1.76 4.23 0.077 3. BD ( 3) C 1 - O 10 / 68. RY*( 1) C 3 1.04 2.50 0.046 3. BD ( 3) C 1 - O 10 / 69. RY*( 2) C 3 1.76 4.23 0.077 3. BD ( 3) C 1 - O 10 / 77. RY*( 1) C 4 1.32 2.50 0.051 3. BD ( 3) C 1 - O 10 / 78. RY*( 2) C 4 4.12 4.23 0.118 3. BD ( 3) C 1 - O 10 / 86. RY*( 1) C 5 1.04 2.50 0.046 3. BD ( 3) C 1 - O 10 / 87. RY*( 2) C 5 1.76 4.23 0.077 3. BD ( 3) C 1 - O 10 / 95. RY*( 1) C 6 1.04 2.50 0.046 3. BD ( 3) C 1 - O 10 / 96. RY*( 2) C 6 1.76 4.23 0.077 3. BD ( 3) C 1 - O 10 /104. RY*( 1) O 7 1.49 4.51 0.073 3. BD ( 3) C 1 - O 10 /113. RY*( 1) O 8 1.49 4.51 0.073 3. BD ( 3) C 1 - O 10 /122. RY*( 1) O 9 1.49 4.51 0.073 3. BD ( 3) C 1 - O 10 /131. RY*( 1) O 10 1.23 4.51 0.066 3. BD ( 3) C 1 - O 10 /132. RY*( 2) O 10 0.73 2.91 0.041 3. BD ( 3) C 1 - O 10 /140. RY*( 1) O 11 1.49 4.51 0.073 3. BD ( 3) C 1 - O 10 /149. RY*( 1) O 12 1.76 4.51 0.080 3. BD ( 3) C 1 - O 10 /150. RY*( 2) O 12 0.75 2.91 0.042 3. BD ( 3) C 1 - O 10 /158. RY*( 1)Fe 13 3.91 7.34 0.151 3. BD ( 3) C 1 - O 10 /160. RY*( 3)Fe 13 0.85 2.58 0.042 3. BD ( 3) C 1 - O 10 /170. BD*( 1) C 1 -Fe 13 2.38 1.56 0.055 3. BD ( 3) C 1 - O 10 /174. BD*( 1) C 2 -Fe 13 0.83 1.56 0.033 3. BD ( 3) C 1 - O 10 /178. BD*( 1) C 3 -Fe 13 0.83 1.56 0.033 3. BD ( 3) C 1 - O 10 /186. BD*( 1) C 5 -Fe 13 0.83 1.56 0.033 3. BD ( 3) C 1 - O 10 /190. BD*( 1) C 6 -Fe 13 0.83 1.56 0.033 4. BD ( 1) C 1 -Fe 13 / 50. RY*( 1) C 1 1.81 1.87 0.053 4. BD ( 1) C 1 -Fe 13 / 51. RY*( 2) C 1 2.35 3.60 0.084 4. BD ( 1) C 1 -Fe 13 / 59. RY*( 1) C 2 3.08 1.87 0.069 4. BD ( 1) C 1 -Fe 13 / 60. RY*( 2) C 2 2.94 3.60 0.094 4. BD ( 1) C 1 -Fe 13 / 68. RY*( 1) C 3 3.08 1.87 0.069 4. BD ( 1) C 1 -Fe 13 / 69. RY*( 2) C 3 2.94 3.60 0.094 4. BD ( 1) C 1 -Fe 13 / 77. RY*( 1) C 4 1.58 1.87 0.050 4. BD ( 1) C 1 -Fe 13 / 78. RY*( 2) C 4 2.04 3.60 0.078 4. BD ( 1) C 1 -Fe 13 / 86. RY*( 1) C 5 3.08 1.87 0.069 4. BD ( 1) C 1 -Fe 13 / 87. RY*( 2) C 5 2.94 3.60 0.094 4. BD ( 1) C 1 -Fe 13 / 95. RY*( 1) C 6 3.08 1.87 0.069 4. BD ( 1) C 1 -Fe 13 / 96. RY*( 2) C 6 2.94 3.60 0.094 4. BD ( 1) C 1 -Fe 13 /104. RY*( 1) O 7 1.86 3.87 0.078 4. BD ( 1) C 1 -Fe 13 /105. RY*( 2) O 7 0.86 2.27 0.040 4. BD ( 1) C 1 -Fe 13 /113. RY*( 1) O 8 1.86 3.87 0.078 4. BD ( 1) C 1 -Fe 13 /114. RY*( 2) O 8 0.86 2.27 0.040 4. BD ( 1) C 1 -Fe 13 /122. RY*( 1) O 9 1.86 3.87 0.078 4. BD ( 1) C 1 -Fe 13 /123. RY*( 2) O 9 0.86 2.27 0.040 4. BD ( 1) C 1 -Fe 13 /131. RY*( 1) O 10 6.19 3.87 0.142 4. BD ( 1) C 1 -Fe 13 /140. RY*( 1) O 11 1.86 3.87 0.078 4. BD ( 1) C 1 -Fe 13 /141. RY*( 2) O 11 0.86 2.27 0.040 4. BD ( 1) C 1 -Fe 13 /149. RY*( 1) O 12 2.14 3.87 0.083 4. BD ( 1) C 1 -Fe 13 /150. RY*( 2) O 12 0.83 2.27 0.040 4. BD ( 1) C 1 -Fe 13 /158. RY*( 1)Fe 13 4.63 6.70 0.161 4. BD ( 1) C 1 -Fe 13 /169. BD*( 3) C 1 - O 10 2.73 1.30 0.054 4. BD ( 1) C 1 -Fe 13 /170. BD*( 1) C 1 -Fe 13 4.13 0.93 0.055 4. BD ( 1) C 1 -Fe 13 /172. BD*( 2) C 2 - O 9 2.41 0.60 0.034 4. BD ( 1) C 1 -Fe 13 /174. BD*( 1) C 2 -Fe 13 3.38 0.93 0.050 4. BD ( 1) C 1 -Fe 13 /176. BD*( 2) C 3 - O 8 2.41 0.60 0.034 4. BD ( 1) C 1 -Fe 13 /178. BD*( 1) C 3 -Fe 13 3.38 0.93 0.050 4. BD ( 1) C 1 -Fe 13 /182. BD*( 1) C 4 -Fe 13 5.89 0.93 0.066 4. BD ( 1) C 1 -Fe 13 /184. BD*( 2) C 5 - O 7 2.41 0.60 0.034 4. BD ( 1) C 1 -Fe 13 /186. BD*( 1) C 5 -Fe 13 3.38 0.93 0.050 4. BD ( 1) C 1 -Fe 13 /188. BD*( 2) C 6 - O 11 2.41 0.60 0.034 4. BD ( 1) C 1 -Fe 13 /190. BD*( 1) C 6 -Fe 13 3.38 0.93 0.050 7. BD ( 3) C 2 - O 9 / 50. RY*( 1) C 1 1.04 2.50 0.046 7. BD ( 3) C 2 - O 9 / 51. RY*( 2) C 1 1.76 4.23 0.077 7. BD ( 3) C 2 - O 9 / 59. RY*( 1) C 2 4.70 2.50 0.097 7. BD ( 3) C 2 - O 9 / 60. RY*( 2) C 2 1.83 4.23 0.079 7. BD ( 3) C 2 - O 9 / 68. RY*( 1) C 3 1.04 2.50 0.046 7. BD ( 3) C 2 - O 9 / 69. RY*( 2) C 3 1.76 4.23 0.077 7. BD ( 3) C 2 - O 9 / 77. RY*( 1) C 4 1.04 2.50 0.046 7. BD ( 3) C 2 - O 9 / 78. RY*( 2) C 4 1.76 4.23 0.077 7. BD ( 3) C 2 - O 9 / 86. RY*( 1) C 5 1.32 2.50 0.051 7. BD ( 3) C 2 - O 9 / 87. RY*( 2) C 5 4.12 4.23 0.118 7. BD ( 3) C 2 - O 9 / 95. RY*( 1) C 6 1.04 2.50 0.046 7. BD ( 3) C 2 - O 9 / 96. RY*( 2) C 6 1.76 4.23 0.077 7. BD ( 3) C 2 - O 9 /104. RY*( 1) O 7 1.76 4.51 0.080 7. BD ( 3) C 2 - O 9 /105. RY*( 2) O 7 0.75 2.91 0.042 7. BD ( 3) C 2 - O 9 /113. RY*( 1) O 8 1.49 4.51 0.073 7. BD ( 3) C 2 - O 9 /122. RY*( 1) O 9 1.23 4.51 0.066 7. BD ( 3) C 2 - O 9 /123. RY*( 2) O 9 0.73 2.91 0.041 7. BD ( 3) C 2 - O 9 /131. RY*( 1) O 10 1.49 4.51 0.073 7. BD ( 3) C 2 - O 9 /140. RY*( 1) O 11 1.49 4.51 0.073 7. BD ( 3) C 2 - O 9 /149. RY*( 1) O 12 1.49 4.51 0.073 7. BD ( 3) C 2 - O 9 /158. RY*( 1)Fe 13 3.91 7.34 0.151 7. BD ( 3) C 2 - O 9 /159. RY*( 2)Fe 13 0.64 2.58 0.036 7. BD ( 3) C 2 - O 9 /170. BD*( 1) C 1 -Fe 13 0.83 1.56 0.033 7. BD ( 3) C 2 - O 9 /174. BD*( 1) C 2 -Fe 13 2.38 1.56 0.055 7. BD ( 3) C 2 - O 9 /178. BD*( 1) C 3 -Fe 13 0.83 1.56 0.033 7. BD ( 3) C 2 - O 9 /182. BD*( 1) C 4 -Fe 13 0.83 1.56 0.033 7. BD ( 3) C 2 - O 9 /190. BD*( 1) C 6 -Fe 13 0.83 1.56 0.033 8. BD ( 1) C 2 -Fe 13 / 50. RY*( 1) C 1 3.08 1.87 0.069 8. BD ( 1) C 2 -Fe 13 / 51. RY*( 2) C 1 2.94 3.60 0.094 8. BD ( 1) C 2 -Fe 13 / 59. RY*( 1) C 2 1.81 1.87 0.053 8. BD ( 1) C 2 -Fe 13 / 60. RY*( 2) C 2 2.35 3.60 0.084 8. BD ( 1) C 2 -Fe 13 / 68. RY*( 1) C 3 3.08 1.87 0.069 8. BD ( 1) C 2 -Fe 13 / 69. RY*( 2) C 3 2.94 3.60 0.094 8. BD ( 1) C 2 -Fe 13 / 77. RY*( 1) C 4 3.08 1.87 0.069 8. BD ( 1) C 2 -Fe 13 / 78. RY*( 2) C 4 2.94 3.60 0.094 8. BD ( 1) C 2 -Fe 13 / 86. RY*( 1) C 5 1.58 1.87 0.050 8. BD ( 1) C 2 -Fe 13 / 87. RY*( 2) C 5 2.04 3.60 0.078 8. BD ( 1) C 2 -Fe 13 / 95. RY*( 1) C 6 3.08 1.87 0.069 8. BD ( 1) C 2 -Fe 13 / 96. RY*( 2) C 6 2.94 3.60 0.094 8. BD ( 1) C 2 -Fe 13 /104. RY*( 1) O 7 2.14 3.87 0.083 8. BD ( 1) C 2 -Fe 13 /105. RY*( 2) O 7 0.83 2.27 0.040 8. BD ( 1) C 2 -Fe 13 /113. RY*( 1) O 8 1.86 3.87 0.078 8. BD ( 1) C 2 -Fe 13 /114. RY*( 2) O 8 0.86 2.27 0.040 8. BD ( 1) C 2 -Fe 13 /122. RY*( 1) O 9 6.19 3.87 0.142 8. BD ( 1) C 2 -Fe 13 /131. RY*( 1) O 10 1.86 3.87 0.078 8. BD ( 1) C 2 -Fe 13 /132. RY*( 2) O 10 0.86 2.27 0.040 8. BD ( 1) C 2 -Fe 13 /140. RY*( 1) O 11 1.86 3.87 0.078 8. BD ( 1) C 2 -Fe 13 /141. RY*( 2) O 11 0.86 2.27 0.040 8. BD ( 1) C 2 -Fe 13 /149. RY*( 1) O 12 1.86 3.87 0.078 8. BD ( 1) C 2 -Fe 13 /150. RY*( 2) O 12 0.86 2.27 0.040 8. BD ( 1) C 2 -Fe 13 /158. RY*( 1)Fe 13 4.63 6.70 0.161 8. BD ( 1) C 2 -Fe 13 /168. BD*( 2) C 1 - O 10 2.41 0.60 0.034 8. BD ( 1) C 2 -Fe 13 /170. BD*( 1) C 1 -Fe 13 3.38 0.93 0.050 8. BD ( 1) C 2 -Fe 13 /173. BD*( 3) C 2 - O 9 2.73 1.30 0.054 8. BD ( 1) C 2 -Fe 13 /174. BD*( 1) C 2 -Fe 13 4.13 0.93 0.055 8. BD ( 1) C 2 -Fe 13 /175. BD*( 1) C 3 - O 8 2.41 0.60 0.034 8. BD ( 1) C 2 -Fe 13 /178. BD*( 1) C 3 -Fe 13 3.38 0.93 0.050 8. BD ( 1) C 2 -Fe 13 /180. BD*( 2) C 4 - O 12 2.41 0.60 0.034 8. BD ( 1) C 2 -Fe 13 /182. BD*( 1) C 4 -Fe 13 3.38 0.93 0.050 8. BD ( 1) C 2 -Fe 13 /186. BD*( 1) C 5 -Fe 13 5.89 0.93 0.066 8. BD ( 1) C 2 -Fe 13 /187. BD*( 1) C 6 - O 11 2.41 0.60 0.034 8. BD ( 1) C 2 -Fe 13 /190. BD*( 1) C 6 -Fe 13 3.38 0.93 0.050 11. BD ( 3) C 3 - O 8 / 50. RY*( 1) C 1 1.04 2.50 0.046 11. BD ( 3) C 3 - O 8 / 51. RY*( 2) C 1 1.76 4.23 0.077 11. BD ( 3) C 3 - O 8 / 59. RY*( 1) C 2 1.04 2.50 0.046 11. BD ( 3) C 3 - O 8 / 60. RY*( 2) C 2 1.76 4.23 0.077 11. BD ( 3) C 3 - O 8 / 68. RY*( 1) C 3 4.70 2.50 0.097 11. BD ( 3) C 3 - O 8 / 69. RY*( 2) C 3 1.83 4.23 0.079 11. BD ( 3) C 3 - O 8 / 77. RY*( 1) C 4 1.04 2.50 0.046 11. BD ( 3) C 3 - O 8 / 78. RY*( 2) C 4 1.76 4.23 0.077 11. BD ( 3) C 3 - O 8 / 86. RY*( 1) C 5 1.04 2.50 0.046 11. BD ( 3) C 3 - O 8 / 87. RY*( 2) C 5 1.76 4.23 0.077 11. BD ( 3) C 3 - O 8 / 95. RY*( 1) C 6 1.32 2.50 0.051 11. BD ( 3) C 3 - O 8 / 96. RY*( 2) C 6 4.12 4.23 0.118 11. BD ( 3) C 3 - O 8 /104. RY*( 1) O 7 1.49 4.51 0.073 11. BD ( 3) C 3 - O 8 /113. RY*( 1) O 8 1.23 4.51 0.066 11. BD ( 3) C 3 - O 8 /114. RY*( 2) O 8 0.73 2.91 0.041 11. BD ( 3) C 3 - O 8 /122. RY*( 1) O 9 1.49 4.51 0.073 11. BD ( 3) C 3 - O 8 /131. RY*( 1) O 10 1.49 4.51 0.073 11. BD ( 3) C 3 - O 8 /140. RY*( 1) O 11 1.76 4.51 0.080 11. BD ( 3) C 3 - O 8 /141. RY*( 2) O 11 0.75 2.91 0.042 11. BD ( 3) C 3 - O 8 /149. RY*( 1) O 12 1.49 4.51 0.073 11. BD ( 3) C 3 - O 8 /158. RY*( 1)Fe 13 3.91 7.34 0.151 11. BD ( 3) C 3 - O 8 /159. RY*( 2)Fe 13 0.64 2.58 0.036 11. BD ( 3) C 3 - O 8 /170. BD*( 1) C 1 -Fe 13 0.83 1.56 0.033 11. BD ( 3) C 3 - O 8 /174. BD*( 1) C 2 -Fe 13 0.83 1.56 0.033 11. BD ( 3) C 3 - O 8 /178. BD*( 1) C 3 -Fe 13 2.38 1.56 0.055 11. BD ( 3) C 3 - O 8 /182. BD*( 1) C 4 -Fe 13 0.83 1.56 0.033 11. BD ( 3) C 3 - O 8 /186. BD*( 1) C 5 -Fe 13 0.83 1.56 0.033 12. BD ( 1) C 3 -Fe 13 / 50. RY*( 1) C 1 3.08 1.87 0.069 12. BD ( 1) C 3 -Fe 13 / 51. RY*( 2) C 1 2.94 3.60 0.094 12. BD ( 1) C 3 -Fe 13 / 59. RY*( 1) C 2 3.08 1.87 0.069 12. BD ( 1) C 3 -Fe 13 / 60. RY*( 2) C 2 2.94 3.60 0.094 12. BD ( 1) C 3 -Fe 13 / 68. RY*( 1) C 3 1.81 1.87 0.053 12. BD ( 1) C 3 -Fe 13 / 69. RY*( 2) C 3 2.35 3.60 0.084 12. BD ( 1) C 3 -Fe 13 / 77. RY*( 1) C 4 3.08 1.87 0.069 12. BD ( 1) C 3 -Fe 13 / 78. RY*( 2) C 4 2.94 3.60 0.094 12. BD ( 1) C 3 -Fe 13 / 86. RY*( 1) C 5 3.08 1.87 0.069 12. BD ( 1) C 3 -Fe 13 / 87. RY*( 2) C 5 2.94 3.60 0.094 12. BD ( 1) C 3 -Fe 13 / 95. RY*( 1) C 6 1.58 1.87 0.050 12. BD ( 1) C 3 -Fe 13 / 96. RY*( 2) C 6 2.04 3.60 0.078 12. BD ( 1) C 3 -Fe 13 /104. RY*( 1) O 7 1.86 3.87 0.078 12. BD ( 1) C 3 -Fe 13 /105. RY*( 2) O 7 0.86 2.27 0.040 12. BD ( 1) C 3 -Fe 13 /113. RY*( 1) O 8 6.19 3.87 0.142 12. BD ( 1) C 3 -Fe 13 /122. RY*( 1) O 9 1.86 3.87 0.078 12. BD ( 1) C 3 -Fe 13 /123. RY*( 2) O 9 0.86 2.27 0.040 12. BD ( 1) C 3 -Fe 13 /131. RY*( 1) O 10 1.86 3.87 0.078 12. BD ( 1) C 3 -Fe 13 /132. RY*( 2) O 10 0.86 2.27 0.040 12. BD ( 1) C 3 -Fe 13 /140. RY*( 1) O 11 2.14 3.87 0.083 12. BD ( 1) C 3 -Fe 13 /141. RY*( 2) O 11 0.83 2.27 0.040 12. BD ( 1) C 3 -Fe 13 /149. RY*( 1) O 12 1.86 3.87 0.078 12. BD ( 1) C 3 -Fe 13 /150. RY*( 2) O 12 0.86 2.27 0.040 12. BD ( 1) C 3 -Fe 13 /158. RY*( 1)Fe 13 4.63 6.70 0.161 12. BD ( 1) C 3 -Fe 13 /167. BD*( 1) C 1 - O 10 2.41 0.60 0.034 12. BD ( 1) C 3 -Fe 13 /170. BD*( 1) C 1 -Fe 13 3.38 0.93 0.050 12. BD ( 1) C 3 -Fe 13 /171. BD*( 1) C 2 - O 9 2.41 0.60 0.034 12. BD ( 1) C 3 -Fe 13 /174. BD*( 1) C 2 -Fe 13 3.38 0.93 0.050 12. BD ( 1) C 3 -Fe 13 /177. BD*( 3) C 3 - O 8 2.73 1.30 0.054 12. BD ( 1) C 3 -Fe 13 /178. BD*( 1) C 3 -Fe 13 4.13 0.93 0.055 12. BD ( 1) C 3 -Fe 13 /179. BD*( 1) C 4 - O 12 2.41 0.60 0.034 12. BD ( 1) C 3 -Fe 13 /182. BD*( 1) C 4 -Fe 13 3.38 0.93 0.050 12. BD ( 1) C 3 -Fe 13 /183. BD*( 1) C 5 - O 7 2.41 0.60 0.034 12. BD ( 1) C 3 -Fe 13 /186. BD*( 1) C 5 -Fe 13 3.38 0.93 0.050 12. BD ( 1) C 3 -Fe 13 /190. BD*( 1) C 6 -Fe 13 5.89 0.93 0.066 15. BD ( 3) C 4 - O 12 / 50. RY*( 1) C 1 1.32 2.50 0.051 15. BD ( 3) C 4 - O 12 / 51. RY*( 2) C 1 4.12 4.23 0.118 15. BD ( 3) C 4 - O 12 / 59. RY*( 1) C 2 1.04 2.50 0.046 15. BD ( 3) C 4 - O 12 / 60. RY*( 2) C 2 1.76 4.23 0.077 15. BD ( 3) C 4 - O 12 / 68. RY*( 1) C 3 1.04 2.50 0.046 15. BD ( 3) C 4 - O 12 / 69. RY*( 2) C 3 1.76 4.23 0.077 15. BD ( 3) C 4 - O 12 / 77. RY*( 1) C 4 4.70 2.50 0.097 15. BD ( 3) C 4 - O 12 / 78. RY*( 2) C 4 1.83 4.23 0.079 15. BD ( 3) C 4 - O 12 / 86. RY*( 1) C 5 1.04 2.50 0.046 15. BD ( 3) C 4 - O 12 / 87. RY*( 2) C 5 1.76 4.23 0.077 15. BD ( 3) C 4 - O 12 / 95. RY*( 1) C 6 1.04 2.50 0.046 15. BD ( 3) C 4 - O 12 / 96. RY*( 2) C 6 1.76 4.23 0.077 15. BD ( 3) C 4 - O 12 /104. RY*( 1) O 7 1.49 4.51 0.073 15. BD ( 3) C 4 - O 12 /113. RY*( 1) O 8 1.49 4.51 0.073 15. BD ( 3) C 4 - O 12 /122. RY*( 1) O 9 1.49 4.51 0.073 15. BD ( 3) C 4 - O 12 /131. RY*( 1) O 10 1.76 4.51 0.080 15. BD ( 3) C 4 - O 12 /132. RY*( 2) O 10 0.75 2.91 0.042 15. BD ( 3) C 4 - O 12 /140. RY*( 1) O 11 1.49 4.51 0.073 15. BD ( 3) C 4 - O 12 /149. RY*( 1) O 12 1.23 4.51 0.066 15. BD ( 3) C 4 - O 12 /150. RY*( 2) O 12 0.73 2.91 0.041 15. BD ( 3) C 4 - O 12 /158. RY*( 1)Fe 13 3.91 7.34 0.151 15. BD ( 3) C 4 - O 12 /160. RY*( 3)Fe 13 0.85 2.58 0.042 15. BD ( 3) C 4 - O 12 /174. BD*( 1) C 2 -Fe 13 0.83 1.56 0.033 15. BD ( 3) C 4 - O 12 /178. BD*( 1) C 3 -Fe 13 0.83 1.56 0.033 15. BD ( 3) C 4 - O 12 /182. BD*( 1) C 4 -Fe 13 2.38 1.56 0.055 15. BD ( 3) C 4 - O 12 /186. BD*( 1) C 5 -Fe 13 0.83 1.56 0.033 15. BD ( 3) C 4 - O 12 /190. BD*( 1) C 6 -Fe 13 0.83 1.56 0.033 16. BD ( 1) C 4 -Fe 13 / 50. RY*( 1) C 1 1.58 1.87 0.050 16. BD ( 1) C 4 -Fe 13 / 51. RY*( 2) C 1 2.04 3.60 0.078 16. BD ( 1) C 4 -Fe 13 / 59. RY*( 1) C 2 3.08 1.87 0.069 16. BD ( 1) C 4 -Fe 13 / 60. RY*( 2) C 2 2.94 3.60 0.094 16. BD ( 1) C 4 -Fe 13 / 68. RY*( 1) C 3 3.08 1.87 0.069 16. BD ( 1) C 4 -Fe 13 / 69. RY*( 2) C 3 2.94 3.60 0.094 16. BD ( 1) C 4 -Fe 13 / 77. RY*( 1) C 4 1.81 1.87 0.053 16. BD ( 1) C 4 -Fe 13 / 78. RY*( 2) C 4 2.35 3.60 0.084 16. BD ( 1) C 4 -Fe 13 / 86. RY*( 1) C 5 3.08 1.87 0.069 16. BD ( 1) C 4 -Fe 13 / 87. RY*( 2) C 5 2.94 3.60 0.094 16. BD ( 1) C 4 -Fe 13 / 95. RY*( 1) C 6 3.08 1.87 0.069 16. BD ( 1) C 4 -Fe 13 / 96. RY*( 2) C 6 2.94 3.60 0.094 16. BD ( 1) C 4 -Fe 13 /104. RY*( 1) O 7 1.86 3.87 0.078 16. BD ( 1) C 4 -Fe 13 /105. RY*( 2) O 7 0.86 2.27 0.040 16. BD ( 1) C 4 -Fe 13 /113. RY*( 1) O 8 1.86 3.87 0.078 16. BD ( 1) C 4 -Fe 13 /114. RY*( 2) O 8 0.86 2.27 0.040 16. BD ( 1) C 4 -Fe 13 /122. RY*( 1) O 9 1.86 3.87 0.078 16. BD ( 1) C 4 -Fe 13 /123. RY*( 2) O 9 0.86 2.27 0.040 16. BD ( 1) C 4 -Fe 13 /131. RY*( 1) O 10 2.14 3.87 0.083 16. BD ( 1) C 4 -Fe 13 /132. RY*( 2) O 10 0.83 2.27 0.040 16. BD ( 1) C 4 -Fe 13 /140. RY*( 1) O 11 1.86 3.87 0.078 16. BD ( 1) C 4 -Fe 13 /141. RY*( 2) O 11 0.86 2.27 0.040 16. BD ( 1) C 4 -Fe 13 /149. RY*( 1) O 12 6.19 3.87 0.142 16. BD ( 1) C 4 -Fe 13 /158. RY*( 1)Fe 13 4.63 6.70 0.161 16. BD ( 1) C 4 -Fe 13 /170. BD*( 1) C 1 -Fe 13 5.89 0.93 0.066 16. BD ( 1) C 4 -Fe 13 /172. BD*( 2) C 2 - O 9 2.41 0.60 0.034 16. BD ( 1) C 4 -Fe 13 /174. BD*( 1) C 2 -Fe 13 3.38 0.93 0.050 16. BD ( 1) C 4 -Fe 13 /176. BD*( 2) C 3 - O 8 2.41 0.60 0.034 16. BD ( 1) C 4 -Fe 13 /178. BD*( 1) C 3 -Fe 13 3.38 0.93 0.050 16. BD ( 1) C 4 -Fe 13 /181. BD*( 3) C 4 - O 12 2.73 1.30 0.054 16. BD ( 1) C 4 -Fe 13 /182. BD*( 1) C 4 -Fe 13 4.13 0.93 0.055 16. BD ( 1) C 4 -Fe 13 /184. BD*( 2) C 5 - O 7 2.41 0.60 0.034 16. BD ( 1) C 4 -Fe 13 /186. BD*( 1) C 5 -Fe 13 3.38 0.93 0.050 16. BD ( 1) C 4 -Fe 13 /188. BD*( 2) C 6 - O 11 2.41 0.60 0.034 16. BD ( 1) C 4 -Fe 13 /190. BD*( 1) C 6 -Fe 13 3.38 0.93 0.050 19. BD ( 3) C 5 - O 7 / 50. RY*( 1) C 1 1.04 2.50 0.046 19. BD ( 3) C 5 - O 7 / 51. RY*( 2) C 1 1.76 4.23 0.077 19. BD ( 3) C 5 - O 7 / 59. RY*( 1) C 2 1.32 2.50 0.051 19. BD ( 3) C 5 - O 7 / 60. RY*( 2) C 2 4.12 4.23 0.118 19. BD ( 3) C 5 - O 7 / 68. RY*( 1) C 3 1.04 2.50 0.046 19. BD ( 3) C 5 - O 7 / 69. RY*( 2) C 3 1.76 4.23 0.077 19. BD ( 3) C 5 - O 7 / 77. RY*( 1) C 4 1.04 2.50 0.046 19. BD ( 3) C 5 - O 7 / 78. RY*( 2) C 4 1.76 4.23 0.077 19. BD ( 3) C 5 - O 7 / 86. RY*( 1) C 5 4.70 2.50 0.097 19. BD ( 3) C 5 - O 7 / 87. RY*( 2) C 5 1.83 4.23 0.079 19. BD ( 3) C 5 - O 7 / 95. RY*( 1) C 6 1.04 2.50 0.046 19. BD ( 3) C 5 - O 7 / 96. RY*( 2) C 6 1.76 4.23 0.077 19. BD ( 3) C 5 - O 7 /104. RY*( 1) O 7 1.23 4.51 0.066 19. BD ( 3) C 5 - O 7 /105. RY*( 2) O 7 0.73 2.91 0.041 19. BD ( 3) C 5 - O 7 /113. RY*( 1) O 8 1.49 4.51 0.073 19. BD ( 3) C 5 - O 7 /122. RY*( 1) O 9 1.76 4.51 0.080 19. BD ( 3) C 5 - O 7 /123. RY*( 2) O 9 0.75 2.91 0.042 19. BD ( 3) C 5 - O 7 /131. RY*( 1) O 10 1.49 4.51 0.073 19. BD ( 3) C 5 - O 7 /140. RY*( 1) O 11 1.49 4.51 0.073 19. BD ( 3) C 5 - O 7 /149. RY*( 1) O 12 1.49 4.51 0.073 19. BD ( 3) C 5 - O 7 /158. RY*( 1)Fe 13 3.91 7.34 0.151 19. BD ( 3) C 5 - O 7 /159. RY*( 2)Fe 13 0.64 2.58 0.036 19. BD ( 3) C 5 - O 7 /170. BD*( 1) C 1 -Fe 13 0.83 1.56 0.033 19. BD ( 3) C 5 - O 7 /178. BD*( 1) C 3 -Fe 13 0.83 1.56 0.033 19. BD ( 3) C 5 - O 7 /182. BD*( 1) C 4 -Fe 13 0.83 1.56 0.033 19. BD ( 3) C 5 - O 7 /186. BD*( 1) C 5 -Fe 13 2.38 1.56 0.055 19. BD ( 3) C 5 - O 7 /190. BD*( 1) C 6 -Fe 13 0.83 1.56 0.033 20. BD ( 1) C 5 -Fe 13 / 50. RY*( 1) C 1 3.08 1.87 0.069 20. BD ( 1) C 5 -Fe 13 / 51. RY*( 2) C 1 2.94 3.60 0.094 20. BD ( 1) C 5 -Fe 13 / 59. RY*( 1) C 2 1.58 1.87 0.050 20. BD ( 1) C 5 -Fe 13 / 60. RY*( 2) C 2 2.04 3.60 0.078 20. BD ( 1) C 5 -Fe 13 / 68. RY*( 1) C 3 3.08 1.87 0.069 20. BD ( 1) C 5 -Fe 13 / 69. RY*( 2) C 3 2.94 3.60 0.094 20. BD ( 1) C 5 -Fe 13 / 77. RY*( 1) C 4 3.08 1.87 0.069 20. BD ( 1) C 5 -Fe 13 / 78. RY*( 2) C 4 2.94 3.60 0.094 20. BD ( 1) C 5 -Fe 13 / 86. RY*( 1) C 5 1.81 1.87 0.053 20. BD ( 1) C 5 -Fe 13 / 87. RY*( 2) C 5 2.35 3.60 0.084 20. BD ( 1) C 5 -Fe 13 / 95. RY*( 1) C 6 3.08 1.87 0.069 20. BD ( 1) C 5 -Fe 13 / 96. RY*( 2) C 6 2.94 3.60 0.094 20. BD ( 1) C 5 -Fe 13 /104. RY*( 1) O 7 6.19 3.87 0.142 20. BD ( 1) C 5 -Fe 13 /113. RY*( 1) O 8 1.86 3.87 0.078 20. BD ( 1) C 5 -Fe 13 /114. RY*( 2) O 8 0.86 2.27 0.040 20. BD ( 1) C 5 -Fe 13 /122. RY*( 1) O 9 2.14 3.87 0.083 20. BD ( 1) C 5 -Fe 13 /123. RY*( 2) O 9 0.83 2.27 0.040 20. BD ( 1) C 5 -Fe 13 /131. RY*( 1) O 10 1.86 3.87 0.078 20. BD ( 1) C 5 -Fe 13 /132. RY*( 2) O 10 0.86 2.27 0.040 20. BD ( 1) C 5 -Fe 13 /140. RY*( 1) O 11 1.86 3.87 0.078 20. BD ( 1) C 5 -Fe 13 /141. RY*( 2) O 11 0.86 2.27 0.040 20. BD ( 1) C 5 -Fe 13 /149. RY*( 1) O 12 1.86 3.87 0.078 20. BD ( 1) C 5 -Fe 13 /150. RY*( 2) O 12 0.86 2.27 0.040 20. BD ( 1) C 5 -Fe 13 /158. RY*( 1)Fe 13 4.63 6.70 0.161 20. BD ( 1) C 5 -Fe 13 /168. BD*( 2) C 1 - O 10 2.41 0.60 0.034 20. BD ( 1) C 5 -Fe 13 /170. BD*( 1) C 1 -Fe 13 3.38 0.93 0.050 20. BD ( 1) C 5 -Fe 13 /174. BD*( 1) C 2 -Fe 13 5.89 0.93 0.066 20. BD ( 1) C 5 -Fe 13 /175. BD*( 1) C 3 - O 8 2.41 0.60 0.034 20. BD ( 1) C 5 -Fe 13 /178. BD*( 1) C 3 -Fe 13 3.38 0.93 0.050 20. BD ( 1) C 5 -Fe 13 /180. BD*( 2) C 4 - O 12 2.41 0.60 0.034 20. BD ( 1) C 5 -Fe 13 /182. BD*( 1) C 4 -Fe 13 3.38 0.93 0.050 20. BD ( 1) C 5 -Fe 13 /185. BD*( 3) C 5 - O 7 2.73 1.30 0.054 20. BD ( 1) C 5 -Fe 13 /186. BD*( 1) C 5 -Fe 13 4.13 0.93 0.055 20. BD ( 1) C 5 -Fe 13 /187. BD*( 1) C 6 - O 11 2.41 0.60 0.034 20. BD ( 1) C 5 -Fe 13 /190. BD*( 1) C 6 -Fe 13 3.38 0.93 0.050 23. BD ( 3) C 6 - O 11 / 50. RY*( 1) C 1 1.04 2.50 0.046 23. BD ( 3) C 6 - O 11 / 51. RY*( 2) C 1 1.76 4.23 0.077 23. BD ( 3) C 6 - O 11 / 59. RY*( 1) C 2 1.04 2.50 0.046 23. BD ( 3) C 6 - O 11 / 60. RY*( 2) C 2 1.76 4.23 0.077 23. BD ( 3) C 6 - O 11 / 68. RY*( 1) C 3 1.32 2.50 0.051 23. BD ( 3) C 6 - O 11 / 69. RY*( 2) C 3 4.12 4.23 0.118 23. BD ( 3) C 6 - O 11 / 77. RY*( 1) C 4 1.04 2.50 0.046 23. BD ( 3) C 6 - O 11 / 78. RY*( 2) C 4 1.76 4.23 0.077 23. BD ( 3) C 6 - O 11 / 86. RY*( 1) C 5 1.04 2.50 0.046 23. BD ( 3) C 6 - O 11 / 87. RY*( 2) C 5 1.76 4.23 0.077 23. BD ( 3) C 6 - O 11 / 95. RY*( 1) C 6 4.70 2.50 0.097 23. BD ( 3) C 6 - O 11 / 96. RY*( 2) C 6 1.83 4.23 0.079 23. BD ( 3) C 6 - O 11 /104. RY*( 1) O 7 1.49 4.51 0.073 23. BD ( 3) C 6 - O 11 /113. RY*( 1) O 8 1.76 4.51 0.080 23. BD ( 3) C 6 - O 11 /114. RY*( 2) O 8 0.75 2.91 0.042 23. BD ( 3) C 6 - O 11 /122. RY*( 1) O 9 1.49 4.51 0.073 23. BD ( 3) C 6 - O 11 /131. RY*( 1) O 10 1.49 4.51 0.073 23. BD ( 3) C 6 - O 11 /140. RY*( 1) O 11 1.23 4.51 0.066 23. BD ( 3) C 6 - O 11 /141. RY*( 2) O 11 0.73 2.91 0.041 23. BD ( 3) C 6 - O 11 /149. RY*( 1) O 12 1.49 4.51 0.073 23. BD ( 3) C 6 - O 11 /158. RY*( 1)Fe 13 3.91 7.34 0.151 23. BD ( 3) C 6 - O 11 /159. RY*( 2)Fe 13 0.64 2.58 0.036 23. BD ( 3) C 6 - O 11 /170. BD*( 1) C 1 -Fe 13 0.83 1.56 0.033 23. BD ( 3) C 6 - O 11 /174. BD*( 1) C 2 -Fe 13 0.83 1.56 0.033 23. BD ( 3) C 6 - O 11 /182. BD*( 1) C 4 -Fe 13 0.83 1.56 0.033 23. BD ( 3) C 6 - O 11 /186. BD*( 1) C 5 -Fe 13 0.83 1.56 0.033 23. BD ( 3) C 6 - O 11 /190. BD*( 1) C 6 -Fe 13 2.38 1.56 0.055 24. BD ( 1) C 6 -Fe 13 / 50. RY*( 1) C 1 3.08 1.87 0.069 24. BD ( 1) C 6 -Fe 13 / 51. RY*( 2) C 1 2.94 3.60 0.094 24. BD ( 1) C 6 -Fe 13 / 59. RY*( 1) C 2 3.08 1.87 0.069 24. BD ( 1) C 6 -Fe 13 / 60. RY*( 2) C 2 2.94 3.60 0.094 24. BD ( 1) C 6 -Fe 13 / 68. RY*( 1) C 3 1.58 1.87 0.050 24. BD ( 1) C 6 -Fe 13 / 69. RY*( 2) C 3 2.04 3.60 0.078 24. BD ( 1) C 6 -Fe 13 / 77. RY*( 1) C 4 3.08 1.87 0.069 24. BD ( 1) C 6 -Fe 13 / 78. RY*( 2) C 4 2.94 3.60 0.094 24. BD ( 1) C 6 -Fe 13 / 86. RY*( 1) C 5 3.08 1.87 0.069 24. BD ( 1) C 6 -Fe 13 / 87. RY*( 2) C 5 2.94 3.60 0.094 24. BD ( 1) C 6 -Fe 13 / 95. RY*( 1) C 6 1.81 1.87 0.053 24. BD ( 1) C 6 -Fe 13 / 96. RY*( 2) C 6 2.35 3.60 0.084 24. BD ( 1) C 6 -Fe 13 /104. RY*( 1) O 7 1.86 3.87 0.078 24. BD ( 1) C 6 -Fe 13 /105. RY*( 2) O 7 0.86 2.27 0.040 24. BD ( 1) C 6 -Fe 13 /113. RY*( 1) O 8 2.14 3.87 0.083 24. BD ( 1) C 6 -Fe 13 /114. RY*( 2) O 8 0.83 2.27 0.040 24. BD ( 1) C 6 -Fe 13 /122. RY*( 1) O 9 1.86 3.87 0.078 24. BD ( 1) C 6 -Fe 13 /123. RY*( 2) O 9 0.86 2.27 0.040 24. BD ( 1) C 6 -Fe 13 /131. RY*( 1) O 10 1.86 3.87 0.078 24. BD ( 1) C 6 -Fe 13 /132. RY*( 2) O 10 0.86 2.27 0.040 24. BD ( 1) C 6 -Fe 13 /140. RY*( 1) O 11 6.19 3.87 0.142 24. BD ( 1) C 6 -Fe 13 /149. RY*( 1) O 12 1.86 3.87 0.078 24. BD ( 1) C 6 -Fe 13 /150. RY*( 2) O 12 0.86 2.27 0.040 24. BD ( 1) C 6 -Fe 13 /158. RY*( 1)Fe 13 4.63 6.70 0.161 24. BD ( 1) C 6 -Fe 13 /167. BD*( 1) C 1 - O 10 2.41 0.60 0.034 24. BD ( 1) C 6 -Fe 13 /170. BD*( 1) C 1 -Fe 13 3.38 0.93 0.050 24. BD ( 1) C 6 -Fe 13 /171. BD*( 1) C 2 - O 9 2.41 0.60 0.034 24. BD ( 1) C 6 -Fe 13 /174. BD*( 1) C 2 -Fe 13 3.38 0.93 0.050 24. BD ( 1) C 6 -Fe 13 /178. BD*( 1) C 3 -Fe 13 5.89 0.93 0.066 24. BD ( 1) C 6 -Fe 13 /179. BD*( 1) C 4 - O 12 2.41 0.60 0.034 24. BD ( 1) C 6 -Fe 13 /182. BD*( 1) C 4 -Fe 13 3.38 0.93 0.050 24. BD ( 1) C 6 -Fe 13 /183. BD*( 1) C 5 - O 7 2.41 0.60 0.034 24. BD ( 1) C 6 -Fe 13 /186. BD*( 1) C 5 -Fe 13 3.38 0.93 0.050 24. BD ( 1) C 6 -Fe 13 /189. BD*( 3) C 6 - O 11 2.73 1.30 0.054 24. BD ( 1) C 6 -Fe 13 /190. BD*( 1) C 6 -Fe 13 4.13 0.93 0.055 25. CR ( 1) C 1 / 50. RY*( 1) C 1 0.56 11.49 0.072 25. CR ( 1) C 1 /132. RY*( 2) O 10 0.62 11.89 0.077 25. CR ( 1) C 1 /170. BD*( 1) C 1 -Fe 13 0.95 10.54 0.091 26. CR ( 1) C 2 / 59. RY*( 1) C 2 0.56 11.49 0.072 26. CR ( 1) C 2 /123. RY*( 2) O 9 0.62 11.89 0.077 26. CR ( 1) C 2 /174. BD*( 1) C 2 -Fe 13 0.95 10.54 0.091 27. CR ( 1) C 3 / 68. RY*( 1) C 3 0.56 11.49 0.072 27. CR ( 1) C 3 /114. RY*( 2) O 8 0.62 11.89 0.077 27. CR ( 1) C 3 /178. BD*( 1) C 3 -Fe 13 0.95 10.54 0.091 28. CR ( 1) C 4 / 77. RY*( 1) C 4 0.56 11.49 0.072 28. CR ( 1) C 4 /150. RY*( 2) O 12 0.62 11.89 0.077 28. CR ( 1) C 4 /182. BD*( 1) C 4 -Fe 13 0.95 10.54 0.091 29. CR ( 1) C 5 / 86. RY*( 1) C 5 0.56 11.49 0.072 29. CR ( 1) C 5 /105. RY*( 2) O 7 0.62 11.89 0.077 29. CR ( 1) C 5 /186. BD*( 1) C 5 -Fe 13 0.95 10.54 0.091 30. CR ( 1) C 6 / 95. RY*( 1) C 6 0.56 11.49 0.072 30. CR ( 1) C 6 /141. RY*( 2) O 11 0.62 11.89 0.077 30. CR ( 1) C 6 /190. BD*( 1) C 6 -Fe 13 0.95 10.54 0.091 31. CR ( 1) O 7 / 86. RY*( 1) C 5 7.50 20.26 0.349 31. CR ( 1) O 7 /186. BD*( 1) C 5 -Fe 13 0.88 19.32 0.119 32. CR ( 1) O 8 / 68. RY*( 1) C 3 7.50 20.26 0.349 32. CR ( 1) O 8 /178. BD*( 1) C 3 -Fe 13 0.88 19.32 0.119 33. CR ( 1) O 9 / 59. RY*( 1) C 2 7.50 20.26 0.349 33. CR ( 1) O 9 /174. BD*( 1) C 2 -Fe 13 0.88 19.32 0.119 34. CR ( 1) O 10 / 50. RY*( 1) C 1 7.50 20.26 0.349 34. CR ( 1) O 10 /170. BD*( 1) C 1 -Fe 13 0.88 19.32 0.119 35. CR ( 1) O 11 / 95. RY*( 1) C 6 7.50 20.26 0.349 35. CR ( 1) O 11 /190. BD*( 1) C 6 -Fe 13 0.88 19.32 0.119 36. CR ( 1) O 12 / 77. RY*( 1) C 4 7.50 20.26 0.349 36. CR ( 1) O 12 /182. BD*( 1) C 4 -Fe 13 0.88 19.32 0.119 37. CR ( 1)Fe 13 / 50. RY*( 1) C 1 3.85 4.72 0.120 37. CR ( 1)Fe 13 / 51. RY*( 2) C 1 2.42 6.45 0.112 37. CR ( 1)Fe 13 / 59. RY*( 1) C 2 3.85 4.72 0.120 37. CR ( 1)Fe 13 / 60. RY*( 2) C 2 2.42 6.45 0.112 37. CR ( 1)Fe 13 / 68. RY*( 1) C 3 3.85 4.72 0.120 37. CR ( 1)Fe 13 / 69. RY*( 2) C 3 2.42 6.45 0.112 37. CR ( 1)Fe 13 / 77. RY*( 1) C 4 3.85 4.72 0.120 37. CR ( 1)Fe 13 / 78. RY*( 2) C 4 2.42 6.45 0.112 37. CR ( 1)Fe 13 / 86. RY*( 1) C 5 3.85 4.72 0.120 37. CR ( 1)Fe 13 / 87. RY*( 2) C 5 2.42 6.45 0.112 37. CR ( 1)Fe 13 / 95. RY*( 1) C 6 3.85 4.72 0.120 37. CR ( 1)Fe 13 / 96. RY*( 2) C 6 2.42 6.45 0.112 37. CR ( 1)Fe 13 /104. RY*( 1) O 7 1.09 6.73 0.076 37. CR ( 1)Fe 13 /113. RY*( 1) O 8 1.09 6.73 0.076 37. CR ( 1)Fe 13 /122. RY*( 1) O 9 1.09 6.73 0.076 37. CR ( 1)Fe 13 /131. RY*( 1) O 10 1.09 6.73 0.076 37. CR ( 1)Fe 13 /140. RY*( 1) O 11 1.09 6.73 0.076 37. CR ( 1)Fe 13 /149. RY*( 1) O 12 1.09 6.73 0.076 37. CR ( 1)Fe 13 /158. RY*( 1)Fe 13 4.38 9.55 0.183 37. CR ( 1)Fe 13 /169. BD*( 3) C 1 - O 10 3.22 4.15 0.103 37. CR ( 1)Fe 13 /170. BD*( 1) C 1 -Fe 13 0.57 3.78 0.042 37. CR ( 1)Fe 13 /173. BD*( 3) C 2 - O 9 3.22 4.15 0.103 37. CR ( 1)Fe 13 /174. BD*( 1) C 2 -Fe 13 0.57 3.78 0.042 37. CR ( 1)Fe 13 /177. BD*( 3) C 3 - O 8 3.22 4.15 0.103 37. CR ( 1)Fe 13 /178. BD*( 1) C 3 -Fe 13 0.57 3.78 0.042 37. CR ( 1)Fe 13 /181. BD*( 3) C 4 - O 12 3.22 4.15 0.103 37. CR ( 1)Fe 13 /182. BD*( 1) C 4 -Fe 13 0.57 3.78 0.042 37. CR ( 1)Fe 13 /185. BD*( 3) C 5 - O 7 3.22 4.15 0.103 37. CR ( 1)Fe 13 /186. BD*( 1) C 5 -Fe 13 0.57 3.78 0.042 37. CR ( 1)Fe 13 /189. BD*( 3) C 6 - O 11 3.22 4.15 0.103 37. CR ( 1)Fe 13 /190. BD*( 1) C 6 -Fe 13 0.57 3.78 0.042 38. CR ( 2)Fe 13 /177. BD*( 3) C 3 - O 8 1.33 3.04 0.057 38. CR ( 2)Fe 13 /189. BD*( 3) C 6 - O 11 1.33 3.04 0.057 39. CR ( 3)Fe 13 /173. BD*( 3) C 2 - O 9 1.33 3.04 0.057 39. CR ( 3)Fe 13 /185. BD*( 3) C 5 - O 7 1.33 3.04 0.057 40. CR ( 4)Fe 13 /169. BD*( 3) C 1 - O 10 1.33 3.04 0.057 40. CR ( 4)Fe 13 /181. BD*( 3) C 4 - O 12 1.33 3.04 0.057 41. LP ( 1) O 7 / 50. RY*( 1) C 1 1.03 2.02 0.041 41. LP ( 1) O 7 / 51. RY*( 2) C 1 1.80 3.75 0.074 41. LP ( 1) O 7 / 59. RY*( 1) C 2 1.16 2.02 0.043 41. LP ( 1) O 7 / 60. RY*( 2) C 2 1.82 3.75 0.074 41. LP ( 1) O 7 / 68. RY*( 1) C 3 1.03 2.02 0.041 41. LP ( 1) O 7 / 69. RY*( 2) C 3 1.80 3.75 0.074 41. LP ( 1) O 7 / 77. RY*( 1) C 4 1.03 2.02 0.041 41. LP ( 1) O 7 / 78. RY*( 2) C 4 1.80 3.75 0.074 41. LP ( 1) O 7 / 86. RY*( 1) C 5 15.31 2.02 0.157 41. LP ( 1) O 7 / 87. RY*( 2) C 5 0.99 3.75 0.055 41. LP ( 1) O 7 / 95. RY*( 1) C 6 1.03 2.02 0.041 41. LP ( 1) O 7 / 96. RY*( 2) C 6 1.80 3.75 0.074 41. LP ( 1) O 7 /104. RY*( 1) O 7 0.78 4.03 0.050 41. LP ( 1) O 7 /113. RY*( 1) O 8 1.27 4.03 0.064 41. LP ( 1) O 7 /122. RY*( 1) O 9 1.28 4.03 0.064 41. LP ( 1) O 7 /123. RY*( 2) O 9 0.53 2.43 0.032 41. LP ( 1) O 7 /131. RY*( 1) O 10 1.27 4.03 0.064 41. LP ( 1) O 7 /140. RY*( 1) O 11 1.27 4.03 0.064 41. LP ( 1) O 7 /149. RY*( 1) O 12 1.27 4.03 0.064 41. LP ( 1) O 7 /158. RY*( 1)Fe 13 2.76 6.86 0.123 41. LP ( 1) O 7 /186. BD*( 1) C 5 -Fe 13 4.68 1.08 0.064 42. LP ( 1) O 8 / 50. RY*( 1) C 1 1.03 2.02 0.041 42. LP ( 1) O 8 / 51. RY*( 2) C 1 1.80 3.75 0.074 42. LP ( 1) O 8 / 59. RY*( 1) C 2 1.03 2.02 0.041 42. LP ( 1) O 8 / 60. RY*( 2) C 2 1.80 3.75 0.074 42. LP ( 1) O 8 / 68. RY*( 1) C 3 15.31 2.02 0.157 42. LP ( 1) O 8 / 69. RY*( 2) C 3 0.99 3.75 0.055 42. LP ( 1) O 8 / 77. RY*( 1) C 4 1.03 2.02 0.041 42. LP ( 1) O 8 / 78. RY*( 2) C 4 1.80 3.75 0.074 42. LP ( 1) O 8 / 86. RY*( 1) C 5 1.03 2.02 0.041 42. LP ( 1) O 8 / 87. RY*( 2) C 5 1.80 3.75 0.074 42. LP ( 1) O 8 / 95. RY*( 1) C 6 1.16 2.02 0.043 42. LP ( 1) O 8 / 96. RY*( 2) C 6 1.82 3.75 0.074 42. LP ( 1) O 8 /104. RY*( 1) O 7 1.27 4.03 0.064 42. LP ( 1) O 8 /113. RY*( 1) O 8 0.78 4.03 0.050 42. LP ( 1) O 8 /122. RY*( 1) O 9 1.27 4.03 0.064 42. LP ( 1) O 8 /131. RY*( 1) O 10 1.27 4.03 0.064 42. LP ( 1) O 8 /140. RY*( 1) O 11 1.28 4.03 0.064 42. LP ( 1) O 8 /141. RY*( 2) O 11 0.53 2.43 0.032 42. LP ( 1) O 8 /149. RY*( 1) O 12 1.27 4.03 0.064 42. LP ( 1) O 8 /158. RY*( 1)Fe 13 2.76 6.86 0.123 42. LP ( 1) O 8 /178. BD*( 1) C 3 -Fe 13 4.68 1.08 0.064 43. LP ( 1) O 9 / 50. RY*( 1) C 1 1.03 2.02 0.041 43. LP ( 1) O 9 / 51. RY*( 2) C 1 1.80 3.75 0.074 43. LP ( 1) O 9 / 59. RY*( 1) C 2 15.31 2.02 0.157 43. LP ( 1) O 9 / 60. RY*( 2) C 2 0.99 3.75 0.055 43. LP ( 1) O 9 / 68. RY*( 1) C 3 1.03 2.02 0.041 43. LP ( 1) O 9 / 69. RY*( 2) C 3 1.80 3.75 0.074 43. LP ( 1) O 9 / 77. RY*( 1) C 4 1.03 2.02 0.041 43. LP ( 1) O 9 / 78. RY*( 2) C 4 1.80 3.75 0.074 43. LP ( 1) O 9 / 86. RY*( 1) C 5 1.16 2.02 0.043 43. LP ( 1) O 9 / 87. RY*( 2) C 5 1.82 3.75 0.074 43. LP ( 1) O 9 / 95. RY*( 1) C 6 1.03 2.02 0.041 43. LP ( 1) O 9 / 96. RY*( 2) C 6 1.80 3.75 0.074 43. LP ( 1) O 9 /104. RY*( 1) O 7 1.28 4.03 0.064 43. LP ( 1) O 9 /105. RY*( 2) O 7 0.53 2.43 0.032 43. LP ( 1) O 9 /113. RY*( 1) O 8 1.27 4.03 0.064 43. LP ( 1) O 9 /122. RY*( 1) O 9 0.78 4.03 0.050 43. LP ( 1) O 9 /131. RY*( 1) O 10 1.27 4.03 0.064 43. LP ( 1) O 9 /140. RY*( 1) O 11 1.27 4.03 0.064 43. LP ( 1) O 9 /149. RY*( 1) O 12 1.27 4.03 0.064 43. LP ( 1) O 9 /158. RY*( 1)Fe 13 2.76 6.86 0.123 43. LP ( 1) O 9 /174. BD*( 1) C 2 -Fe 13 4.68 1.08 0.064 44. LP ( 1) O 10 / 50. RY*( 1) C 1 15.31 2.02 0.157 44. LP ( 1) O 10 / 51. RY*( 2) C 1 0.99 3.75 0.055 44. LP ( 1) O 10 / 59. RY*( 1) C 2 1.03 2.02 0.041 44. LP ( 1) O 10 / 60. RY*( 2) C 2 1.80 3.75 0.074 44. LP ( 1) O 10 / 68. RY*( 1) C 3 1.03 2.02 0.041 44. LP ( 1) O 10 / 69. RY*( 2) C 3 1.80 3.75 0.074 44. LP ( 1) O 10 / 77. RY*( 1) C 4 1.16 2.02 0.043 44. LP ( 1) O 10 / 78. RY*( 2) C 4 1.82 3.75 0.074 44. LP ( 1) O 10 / 86. RY*( 1) C 5 1.03 2.02 0.041 44. LP ( 1) O 10 / 87. RY*( 2) C 5 1.80 3.75 0.074 44. LP ( 1) O 10 / 95. RY*( 1) C 6 1.03 2.02 0.041 44. LP ( 1) O 10 / 96. RY*( 2) C 6 1.80 3.75 0.074 44. LP ( 1) O 10 /104. RY*( 1) O 7 1.27 4.03 0.064 44. LP ( 1) O 10 /113. RY*( 1) O 8 1.27 4.03 0.064 44. LP ( 1) O 10 /122. RY*( 1) O 9 1.27 4.03 0.064 44. LP ( 1) O 10 /131. RY*( 1) O 10 0.78 4.03 0.050 44. LP ( 1) O 10 /140. RY*( 1) O 11 1.27 4.03 0.064 44. LP ( 1) O 10 /149. RY*( 1) O 12 1.28 4.03 0.064 44. LP ( 1) O 10 /150. RY*( 2) O 12 0.53 2.43 0.032 44. LP ( 1) O 10 /158. RY*( 1)Fe 13 2.76 6.86 0.123 44. LP ( 1) O 10 /170. BD*( 1) C 1 -Fe 13 4.68 1.08 0.064 45. LP ( 1) O 11 / 50. RY*( 1) C 1 1.03 2.02 0.041 45. LP ( 1) O 11 / 51. RY*( 2) C 1 1.80 3.75 0.074 45. LP ( 1) O 11 / 59. RY*( 1) C 2 1.03 2.02 0.041 45. LP ( 1) O 11 / 60. RY*( 2) C 2 1.80 3.75 0.074 45. LP ( 1) O 11 / 68. RY*( 1) C 3 1.16 2.02 0.043 45. LP ( 1) O 11 / 69. RY*( 2) C 3 1.82 3.75 0.074 45. LP ( 1) O 11 / 77. RY*( 1) C 4 1.03 2.02 0.041 45. LP ( 1) O 11 / 78. RY*( 2) C 4 1.80 3.75 0.074 45. LP ( 1) O 11 / 86. RY*( 1) C 5 1.03 2.02 0.041 45. LP ( 1) O 11 / 87. RY*( 2) C 5 1.80 3.75 0.074 45. LP ( 1) O 11 / 95. RY*( 1) C 6 15.31 2.02 0.157 45. LP ( 1) O 11 / 96. RY*( 2) C 6 0.99 3.75 0.055 45. LP ( 1) O 11 /104. RY*( 1) O 7 1.27 4.03 0.064 45. LP ( 1) O 11 /113. RY*( 1) O 8 1.28 4.03 0.064 45. LP ( 1) O 11 /114. RY*( 2) O 8 0.53 2.43 0.032 45. LP ( 1) O 11 /122. RY*( 1) O 9 1.27 4.03 0.064 45. LP ( 1) O 11 /131. RY*( 1) O 10 1.27 4.03 0.064 45. LP ( 1) O 11 /140. RY*( 1) O 11 0.78 4.03 0.050 45. LP ( 1) O 11 /149. RY*( 1) O 12 1.27 4.03 0.064 45. LP ( 1) O 11 /158. RY*( 1)Fe 13 2.76 6.86 0.123 45. LP ( 1) O 11 /190. BD*( 1) C 6 -Fe 13 4.68 1.08 0.064 46. LP ( 1) O 12 / 50. RY*( 1) C 1 1.16 2.02 0.043 46. LP ( 1) O 12 / 51. RY*( 2) C 1 1.82 3.75 0.074 46. LP ( 1) O 12 / 59. RY*( 1) C 2 1.03 2.02 0.041 46. LP ( 1) O 12 / 60. RY*( 2) C 2 1.80 3.75 0.074 46. LP ( 1) O 12 / 68. RY*( 1) C 3 1.03 2.02 0.041 46. LP ( 1) O 12 / 69. RY*( 2) C 3 1.80 3.75 0.074 46. LP ( 1) O 12 / 77. RY*( 1) C 4 15.31 2.02 0.157 46. LP ( 1) O 12 / 78. RY*( 2) C 4 0.99 3.75 0.055 46. LP ( 1) O 12 / 86. RY*( 1) C 5 1.03 2.02 0.041 46. LP ( 1) O 12 / 87. RY*( 2) C 5 1.80 3.75 0.074 46. LP ( 1) O 12 / 95. RY*( 1) C 6 1.03 2.02 0.041 46. LP ( 1) O 12 / 96. RY*( 2) C 6 1.80 3.75 0.074 46. LP ( 1) O 12 /104. RY*( 1) O 7 1.27 4.03 0.064 46. LP ( 1) O 12 /113. RY*( 1) O 8 1.27 4.03 0.064 46. LP ( 1) O 12 /122. RY*( 1) O 9 1.27 4.03 0.064 46. LP ( 1) O 12 /131. RY*( 1) O 10 1.28 4.03 0.064 46. LP ( 1) O 12 /132. RY*( 2) O 10 0.53 2.43 0.032 46. LP ( 1) O 12 /140. RY*( 1) O 11 1.27 4.03 0.064 46. LP ( 1) O 12 /149. RY*( 1) O 12 0.78 4.03 0.050 46. LP ( 1) O 12 /158. RY*( 1)Fe 13 2.76 6.86 0.123 46. LP ( 1) O 12 /182. BD*( 1) C 4 -Fe 13 4.68 1.08 0.064 47. LP ( 1)Fe 13 / 61. RY*( 3) C 2 1.11 1.24 0.034 47. LP ( 1)Fe 13 / 70. RY*( 3) C 3 1.11 1.24 0.034 47. LP ( 1)Fe 13 / 88. RY*( 3) C 5 1.11 1.24 0.034 47. LP ( 1)Fe 13 / 97. RY*( 3) C 6 1.11 1.24 0.034 47. LP ( 1)Fe 13 /171. BD*( 1) C 2 - O 9 4.66 0.36 0.037 47. LP ( 1)Fe 13 /175. BD*( 1) C 3 - O 8 4.66 0.36 0.037 47. LP ( 1)Fe 13 /183. BD*( 1) C 5 - O 7 4.66 0.36 0.037 47. LP ( 1)Fe 13 /187. BD*( 1) C 6 - O 11 4.66 0.36 0.037 48. LP ( 2)Fe 13 / 53. RY*( 4) C 1 1.11 1.24 0.034 48. LP ( 2)Fe 13 / 71. RY*( 4) C 3 1.11 1.24 0.034 48. LP ( 2)Fe 13 / 80. RY*( 4) C 4 1.11 1.24 0.034 48. LP ( 2)Fe 13 / 98. RY*( 4) C 6 1.11 1.24 0.034 48. LP ( 2)Fe 13 /167. BD*( 1) C 1 - O 10 4.66 0.36 0.037 48. LP ( 2)Fe 13 /176. BD*( 2) C 3 - O 8 4.66 0.36 0.037 48. LP ( 2)Fe 13 /179. BD*( 1) C 4 - O 12 4.66 0.36 0.037 48. LP ( 2)Fe 13 /188. BD*( 2) C 6 - O 11 4.66 0.36 0.037 49. LP ( 3)Fe 13 / 52. RY*( 3) C 1 1.11 1.24 0.034 49. LP ( 3)Fe 13 / 62. RY*( 4) C 2 1.11 1.24 0.034 49. LP ( 3)Fe 13 / 79. RY*( 3) C 4 1.11 1.24 0.034 49. LP ( 3)Fe 13 / 89. RY*( 4) C 5 1.11 1.24 0.034 49. LP ( 3)Fe 13 /168. BD*( 2) C 1 - O 10 4.66 0.36 0.037 49. LP ( 3)Fe 13 /172. BD*( 2) C 2 - O 9 4.66 0.36 0.037 49. LP ( 3)Fe 13 /180. BD*( 2) C 4 - O 12 4.66 0.36 0.037 49. LP ( 3)Fe 13 /184. BD*( 2) C 5 - O 7 4.66 0.36 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Fe) 1. BD ( 1) C 1 - O 10 1.99703 -0.82929 2. BD ( 2) C 1 - O 10 1.99703 -0.82929 3. BD ( 3) C 1 - O 10 1.99326 -1.60024 50(g),78(r),158(v),170(g) 51(g),149(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),77(r),131(g) 59(r),68(r),86(r),95(r) 174(v),178(v),186(v),190(v) 160(v),150(r),132(g) 4. BD ( 1) C 1 -Fe 13 1.90530 -0.96464 131(v),182(g),158(g),170(g) 174(g),178(g),186(g),190(g) 59(v),68(v),86(v),95(v) 60(v),69(v),87(v),96(v) 169(g),172(v),176(v),184(v) 188(v),51(g),149(r),78(v) 104(r),113(r),122(r),140(r) 50(g),77(v),105(r),114(r) 123(r),141(r),150(r) 5. BD ( 1) C 2 - O 9 1.99703 -0.82929 6. BD ( 2) C 2 - O 9 1.99703 -0.82929 7. BD ( 3) C 2 - O 9 1.99326 -1.60024 59(g),87(r),158(v),174(g) 60(g),104(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),86(r),122(g) 50(r),68(r),77(r),95(r) 170(v),178(v),182(v),190(v) 105(r),123(g),159(v) 8. BD ( 1) C 2 -Fe 13 1.90530 -0.96464 122(v),186(g),158(g),174(g) 170(g),178(g),182(g),190(g) 50(v),68(v),77(v),95(v) 51(v),69(v),78(v),96(v) 173(g),168(v),175(v),180(v) 187(v),60(g),104(r),87(v) 113(r),131(r),140(r),149(r) 59(g),86(v),114(r),132(r) 141(r),150(r),105(r) 9. BD ( 1) C 3 - O 8 1.99703 -0.82929 10. BD ( 2) C 3 - O 8 1.99703 -0.82929 11. BD ( 3) C 3 - O 8 1.99326 -1.60024 68(g),96(r),158(v),178(g) 69(g),140(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),95(r),113(g) 50(r),59(r),77(r),86(r) 170(v),174(v),182(v),186(v) 141(r),114(g),159(v) 12. BD ( 1) C 3 -Fe 13 1.90530 -0.96464 113(v),190(g),158(g),178(g) 170(g),174(g),182(g),186(g) 50(v),59(v),77(v),86(v) 51(v),60(v),78(v),87(v) 177(g),167(v),171(v),179(v) 183(v),69(g),140(r),96(v) 104(r),122(r),131(r),149(r) 68(g),95(v),105(r),123(r) 132(r),150(r),141(r) 13. BD ( 1) C 4 - O 12 1.99703 -0.82929 14. BD ( 2) C 4 - O 12 1.99703 -0.82929 15. BD ( 3) C 4 - O 12 1.99326 -1.60024 77(g),51(r),158(v),182(g) 78(g),131(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),50(r),149(g) 59(r),68(r),86(r),95(r) 174(v),178(v),186(v),190(v) 160(v),132(r),150(g) 16. BD ( 1) C 4 -Fe 13 1.90530 -0.96464 149(v),170(g),158(g),182(g) 174(g),178(g),186(g),190(g) 59(v),68(v),86(v),95(v) 60(v),69(v),87(v),96(v) 181(g),172(v),176(v),184(v) 188(v),78(g),131(r),51(v) 104(r),113(r),122(r),140(r) 77(g),50(v),105(r),114(r) 123(r),141(r),132(r) 17. BD ( 1) C 5 - O 7 1.99703 -0.82929 18. BD ( 2) C 5 - O 7 1.99703 -0.82929 19. BD ( 3) C 5 - O 7 1.99326 -1.60024 86(g),60(r),158(v),186(g) 87(g),122(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),59(r),104(g) 50(r),68(r),77(r),95(r) 170(v),178(v),182(v),190(v) 123(r),105(g),159(v) 20. BD ( 1) C 5 -Fe 13 1.90530 -0.96464 104(v),174(g),158(g),186(g) 170(g),178(g),182(g),190(g) 50(v),68(v),77(v),95(v) 51(v),69(v),78(v),96(v) 185(g),168(v),175(v),180(v) 187(v),87(g),122(r),60(v) 113(r),131(r),140(r),149(r) 86(g),59(v),114(r),132(r) 141(r),150(r),123(r) 21. BD ( 1) C 6 - O 11 1.99703 -0.82929 22. BD ( 2) C 6 - O 11 1.99703 -0.82929 23. BD ( 3) C 6 - O 11 1.99326 -1.60024 95(g),69(r),158(v),190(g) 96(g),113(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),68(r),140(g) 50(r),59(r),77(r),86(r) 170(v),174(v),182(v),186(v) 114(r),141(g),159(v) 24. BD ( 1) C 6 -Fe 13 1.90530 -0.96464 140(v),178(g),158(g),190(g) 170(g),174(g),182(g),186(g) 50(v),59(v),77(v),86(v) 51(v),60(v),78(v),87(v) 189(g),167(v),171(v),179(v) 183(v),96(g),113(r),69(v) 104(r),122(r),131(r),149(r) 95(g),68(v),105(r),123(r) 132(r),150(r),114(r) 25. CR ( 1) C 1 1.99887 -10.58272 170(g),132(v),50(g) 26. CR ( 1) C 2 1.99887 -10.58272 174(g),123(v),59(g) 27. CR ( 1) C 3 1.99887 -10.58272 178(g),114(v),68(g) 28. CR ( 1) C 4 1.99887 -10.58272 182(g),150(v),77(g) 29. CR ( 1) C 5 1.99887 -10.58272 186(g),105(v),86(g) 30. CR ( 1) C 6 1.99887 -10.58272 190(g),141(v),95(g) 31. CR ( 1) O 7 1.99967 -19.36070 86(v),186(v) 32. CR ( 1) O 8 1.99967 -19.36070 68(v),178(v) 33. CR ( 1) O 9 1.99967 -19.36070 59(v),174(v) 34. CR ( 1) O 10 1.99967 -19.36070 50(v),170(v) 35. CR ( 1) O 11 1.99967 -19.36070 95(v),190(v) 36. CR ( 1) O 12 1.99967 -19.36070 77(v),182(v) 37. CR ( 1)Fe 13 1.98895 -3.81760 158(g),50(v),59(v),68(v) 77(v),86(v),95(v),169(v) 173(v),177(v),181(v),185(v) 189(v),51(v),60(v),69(v) 78(v),87(v),96(v),104(r) 113(r),122(r),131(r),140(r) 149(r),170(g),174(g),178(g) 182(g),186(g),190(g) 38. CR ( 2)Fe 13 1.99727 -2.70312 177(v),189(v) 39. CR ( 3)Fe 13 1.99727 -2.70312 173(v),185(v) 40. CR ( 4)Fe 13 1.99727 -2.70312 169(v),181(v) 41. LP ( 1) O 7 1.98007 -1.11902 86(v),186(v),158(r),60(r) 51(r),69(r),78(r),96(r) 122(r),113(r),131(r),140(r) 149(r),59(r),50(r),68(r) 77(r),95(r),87(v),104(g) 123(r) 42. LP ( 1) O 8 1.98007 -1.11902 68(v),178(v),158(r),96(r) 51(r),60(r),78(r),87(r) 140(r),104(r),122(r),131(r) 149(r),95(r),50(r),59(r) 77(r),86(r),69(v),113(g) 141(r) 43. LP ( 1) O 9 1.98007 -1.11902 59(v),174(v),158(r),87(r) 51(r),69(r),78(r),96(r) 104(r),113(r),131(r),140(r) 149(r),86(r),50(r),68(r) 77(r),95(r),60(v),122(g) 105(r) 44. LP ( 1) O 10 1.98007 -1.11902 50(v),170(v),158(r),78(r) 60(r),69(r),87(r),96(r) 149(r),104(r),113(r),122(r) 140(r),77(r),59(r),68(r) 86(r),95(r),51(v),131(g) 150(r) 45. LP ( 1) O 11 1.98007 -1.11902 95(v),190(v),158(r),69(r) 51(r),60(r),78(r),87(r) 113(r),104(r),122(r),131(r) 149(r),68(r),50(r),59(r) 77(r),86(r),96(v),140(g) 114(r) 46. LP ( 1) O 12 1.98007 -1.11902 77(v),182(v),158(r),51(r) 60(r),69(r),87(r),96(r) 131(r),104(r),113(r),122(r) 140(r),50(r),59(r),68(r) 86(r),95(r),78(v),149(g) 132(r) 47. LP ( 1)Fe 13 1.89659 -0.72080 171(v),175(v),183(v),187(v) 61(v),70(v),88(v),97(v) 48. LP ( 2)Fe 13 1.89659 -0.72080 167(v),176(v),179(v),188(v) 53(v),71(v),80(v),98(v) 49. LP ( 3)Fe 13 1.89659 -0.72080 168(v),172(v),180(v),184(v) 52(v),62(v),79(v),89(v) 50. RY*( 1) C 1 0.01458 0.90238 51. RY*( 2) C 1 0.00219 2.63457 52. RY*( 3) C 1 0.00165 0.51803 53. RY*( 4) C 1 0.00165 0.51803 54. RY*( 5) C 1 0.00045 1.72834 55. RY*( 6) C 1 0.00045 1.72834 56. RY*( 7) C 1 0.00010 2.31441 57. RY*( 8) C 1 0.00003 1.37136 58. RY*( 9) C 1 0.00001 1.31834 59. RY*( 1) C 2 0.01458 0.90238 60. RY*( 2) C 2 0.00219 2.63457 61. RY*( 3) C 2 0.00165 0.51803 62. RY*( 4) C 2 0.00165 0.51803 63. RY*( 5) C 2 0.00045 1.72834 64. RY*( 6) C 2 0.00045 1.72834 65. RY*( 7) C 2 0.00010 2.31441 66. RY*( 8) C 2 0.00003 1.37136 67. RY*( 9) C 2 0.00001 1.31834 68. RY*( 1) C 3 0.01458 0.90238 69. RY*( 2) C 3 0.00219 2.63457 70. RY*( 3) C 3 0.00165 0.51803 71. RY*( 4) C 3 0.00165 0.51803 72. RY*( 5) C 3 0.00045 1.72834 73. RY*( 6) C 3 0.00045 1.72834 74. RY*( 7) C 3 0.00010 2.31441 75. RY*( 8) C 3 0.00003 1.37136 76. RY*( 9) C 3 0.00001 1.31834 77. RY*( 1) C 4 0.01458 0.90238 78. RY*( 2) C 4 0.00219 2.63457 79. RY*( 3) C 4 0.00165 0.51803 80. RY*( 4) C 4 0.00165 0.51803 81. RY*( 5) C 4 0.00045 1.72834 82. RY*( 6) C 4 0.00045 1.72834 83. RY*( 7) C 4 0.00010 2.31441 84. RY*( 8) C 4 0.00003 1.37136 85. RY*( 9) C 4 0.00001 1.31834 86. RY*( 1) C 5 0.01458 0.90238 87. RY*( 2) C 5 0.00219 2.63457 88. RY*( 3) C 5 0.00165 0.51803 89. RY*( 4) C 5 0.00165 0.51803 90. RY*( 5) C 5 0.00045 1.72834 91. RY*( 6) C 5 0.00045 1.72834 92. RY*( 7) C 5 0.00010 2.31441 93. RY*( 8) C 5 0.00003 1.37136 94. RY*( 9) C 5 0.00001 1.31834 95. RY*( 1) C 6 0.01458 0.90238 96. RY*( 2) C 6 0.00219 2.63457 97. RY*( 3) C 6 0.00165 0.51803 98. RY*( 4) C 6 0.00165 0.51803 99. RY*( 5) C 6 0.00045 1.72834 100. RY*( 6) C 6 0.00045 1.72834 101. RY*( 7) C 6 0.00010 2.31441 102. RY*( 8) C 6 0.00003 1.37136 103. RY*( 9) C 6 0.00001 1.31834 104. RY*( 1) O 7 0.00127 2.90929 105. RY*( 2) O 7 0.00012 1.30978 106. RY*( 3) O 7 0.00004 0.87116 107. RY*( 4) O 7 0.00004 0.87116 108. RY*( 5) O 7 0.00002 2.22499 109. RY*( 6) O 7 0.00000 1.35564 110. RY*( 7) O 7 0.00001 1.26119 111. RY*( 8) O 7 0.00001 1.26119 112. RY*( 9) O 7 0.00000 1.35615 113. RY*( 1) O 8 0.00127 2.90929 114. RY*( 2) O 8 0.00012 1.30978 115. RY*( 3) O 8 0.00004 0.87116 116. RY*( 4) O 8 0.00004 0.87116 117. RY*( 5) O 8 0.00002 2.22499 118. RY*( 6) O 8 0.00001 1.26119 119. RY*( 7) O 8 0.00000 1.35564 120. RY*( 8) O 8 0.00001 1.26119 121. RY*( 9) O 8 0.00000 1.35615 122. RY*( 1) O 9 0.00127 2.90929 123. RY*( 2) O 9 0.00012 1.30978 124. RY*( 3) O 9 0.00004 0.87116 125. RY*( 4) O 9 0.00004 0.87116 126. RY*( 5) O 9 0.00002 2.22499 127. RY*( 6) O 9 0.00000 1.35564 128. RY*( 7) O 9 0.00001 1.26119 129. RY*( 8) O 9 0.00001 1.26119 130. RY*( 9) O 9 0.00000 1.35615 131. RY*( 1) O 10 0.00127 2.90929 132. RY*( 2) O 10 0.00012 1.30978 133. RY*( 3) O 10 0.00004 0.87116 134. RY*( 4) O 10 0.00004 0.87116 135. RY*( 5) O 10 0.00002 2.22499 136. RY*( 6) O 10 0.00001 1.26119 137. RY*( 7) O 10 0.00001 1.26119 138. RY*( 8) O 10 0.00000 1.35615 139. RY*( 9) O 10 0.00000 1.35564 140. RY*( 1) O 11 0.00127 2.90929 141. RY*( 2) O 11 0.00012 1.30978 142. RY*( 3) O 11 0.00004 0.87116 143. RY*( 4) O 11 0.00004 0.87116 144. RY*( 5) O 11 0.00002 2.22499 145. RY*( 6) O 11 0.00001 1.26119 146. RY*( 7) O 11 0.00000 1.35564 147. RY*( 8) O 11 0.00001 1.26119 148. RY*( 9) O 11 0.00000 1.35615 149. RY*( 1) O 12 0.00127 2.90929 150. RY*( 2) O 12 0.00012 1.30978 151. RY*( 3) O 12 0.00004 0.87116 152. RY*( 4) O 12 0.00004 0.87116 153. RY*( 5) O 12 0.00002 2.22499 154. RY*( 6) O 12 0.00001 1.26119 155. RY*( 7) O 12 0.00001 1.26119 156. RY*( 8) O 12 0.00000 1.35615 157. RY*( 9) O 12 0.00000 1.35564 158. RY*( 1)Fe 13 0.00259 5.73695 159. RY*( 2)Fe 13 0.00251 0.98027 160. RY*( 3)Fe 13 0.00251 0.98027 161. RY*( 4)Fe 13 0.00065 0.29836 162. RY*( 5)Fe 13 0.00065 0.29836 163. RY*( 6)Fe 13 0.00065 0.29836 164. RY*( 7)Fe 13 0.00008 0.34529 165. RY*( 8)Fe 13 0.00008 0.34529 166. RY*( 9)Fe 13 0.00008 0.34529 167. BD*( 1) C 1 - O 10 0.03901 -0.36508 168. BD*( 2) C 1 - O 10 0.03901 -0.36508 169. BD*( 3) C 1 - O 10 0.00508 0.33323 170. BD*( 1) C 1 -Fe 13 0.07632 -0.03869 171. BD*( 1) C 2 - O 9 0.03901 -0.36508 172. BD*( 2) C 2 - O 9 0.03901 -0.36508 173. BD*( 3) C 2 - O 9 0.00508 0.33323 174. BD*( 1) C 2 -Fe 13 0.07632 -0.03869 175. BD*( 1) C 3 - O 8 0.03901 -0.36508 176. BD*( 2) C 3 - O 8 0.03901 -0.36508 177. BD*( 3) C 3 - O 8 0.00508 0.33323 178. BD*( 1) C 3 -Fe 13 0.07632 -0.03869 179. BD*( 1) C 4 - O 12 0.03901 -0.36508 180. BD*( 2) C 4 - O 12 0.03901 -0.36508 181. BD*( 3) C 4 - O 12 0.00508 0.33323 182. BD*( 1) C 4 -Fe 13 0.07632 -0.03869 183. BD*( 1) C 5 - O 7 0.03901 -0.36508 184. BD*( 2) C 5 - O 7 0.03901 -0.36508 185. BD*( 3) C 5 - O 7 0.00508 0.33323 186. BD*( 1) C 5 -Fe 13 0.07632 -0.03869 187. BD*( 1) C 6 - O 11 0.03901 -0.36508 188. BD*( 2) C 6 - O 11 0.03901 -0.36508 189. BD*( 3) C 6 - O 11 0.00508 0.33323 190. BD*( 1) C 6 -Fe 13 0.07632 -0.03869 ------------------------------- Total Lewis 106.89793 ( 98.9796%) Valence non-Lewis 0.95650 ( 0.8857%) Rydberg non-Lewis 0.14557 ( 0.1348%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 2.00000 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 6 0.000000000 0.000000000 0.061850494 2 6 0.000000000 0.061850494 0.000000000 3 6 0.061850494 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.061850494 5 6 0.000000000 -0.061850494 0.000000000 6 6 -0.061850494 0.000000000 0.000000000 7 8 0.000000000 0.056951025 0.000000000 8 8 -0.056951025 0.000000000 0.000000000 9 8 0.000000000 -0.056951025 0.000000000 10 8 0.000000000 0.000000000 -0.056951025 11 8 0.056951025 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.056951025 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061850494 RMS 0.032977621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056951025 RMS 0.019801285 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 --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10738 0.11510 Eigenvalues --- 0.11857 0.12164 0.13525 0.14304 0.17519 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.34978 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.34978 RFO step: Lambda=-1.50161645D-02 EMin= 3.60741958D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01049892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17208 -0.05695 0.00000 -0.04173 -0.04173 2.13035 R2 3.61959 0.00490 0.00000 0.02576 0.02576 3.64535 R3 2.17208 -0.05695 0.00000 -0.04173 -0.04173 2.13035 R4 3.61959 0.00490 0.00000 0.02576 0.02576 3.64535 R5 2.17208 -0.05695 0.00000 -0.04173 -0.04173 2.13035 R6 3.61959 0.00490 0.00000 0.02576 0.02576 3.64535 R7 2.17208 -0.05695 0.00000 -0.04173 -0.04173 2.13035 R8 3.61959 0.00490 0.00000 0.02576 0.02576 3.64535 R9 2.17208 -0.05695 0.00000 -0.04173 -0.04173 2.13035 R10 3.61959 0.00490 0.00000 0.02576 0.02576 3.64535 R11 2.17208 -0.05695 0.00000 -0.04173 -0.04173 2.13035 R12 3.61959 0.00490 0.00000 0.02576 0.02576 3.64535 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 0.056951 0.000450 NO RMS Force 0.019801 0.000300 NO Maximum Displacement 0.025759 0.001800 NO RMS Displacement 0.010499 0.001200 NO Predicted change in Energy=-7.616416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.929036 2 6 0 0.000000 1.929036 0.000000 3 6 0 1.929036 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.929036 5 6 0 0.000000 -1.929036 0.000000 6 6 0 -1.929036 0.000000 0.000000 7 8 0 0.000000 -3.056370 0.000000 8 8 0 3.056370 0.000000 0.000000 9 8 0 0.000000 3.056370 0.000000 10 8 0 0.000000 0.000000 3.056370 11 8 0 -3.056370 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.056370 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728069 0.000000 3 C 2.728069 2.728069 0.000000 4 C 3.858073 2.728069 2.728069 0.000000 5 C 2.728069 3.858073 2.728069 2.728069 0.000000 6 C 2.728069 2.728069 3.858073 2.728069 2.728069 7 O 3.614219 4.985407 3.614219 3.614219 1.127334 8 O 3.614219 3.614219 1.127334 3.614219 3.614219 9 O 3.614219 1.127334 3.614219 3.614219 4.985407 10 O 1.127334 3.614219 3.614219 4.985407 3.614219 11 O 3.614219 3.614219 4.985407 3.614219 3.614219 12 O 4.985407 3.614219 3.614219 1.127334 3.614219 13 Fe 1.929036 1.929036 1.929036 1.929036 1.929036 6 7 8 9 10 6 C 0.000000 7 O 3.614219 0.000000 8 O 4.985407 4.322361 0.000000 9 O 3.614219 6.112741 4.322361 0.000000 10 O 3.614219 4.322361 4.322361 4.322361 0.000000 11 O 1.127334 4.322361 6.112741 4.322361 4.322361 12 O 3.614219 4.322361 4.322361 4.322361 6.112741 13 Fe 1.929036 3.056370 3.056370 3.056370 3.056370 11 12 13 11 O 0.000000 12 O 4.322361 0.000000 13 Fe 3.056370 3.056370 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 6 0 0.000000 0.000000 1.929036 2 6 0 0.000000 1.929036 0.000000 3 6 0 1.929036 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.929036 5 6 0 0.000000 -1.929036 0.000000 6 6 0 -1.929036 0.000000 0.000000 7 8 0 0.000000 -3.056370 0.000000 8 8 0 3.056370 0.000000 0.000000 9 8 0 0.000000 3.056370 0.000000 10 8 0 0.000000 0.000000 3.056370 11 8 0 -3.056370 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.056370 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6510298 0.6510298 0.6510298 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 834.6660390432 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= 6.47D-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: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_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) 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -802.749329676 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0788 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 6 0.000000000 0.000000000 0.007073209 2 6 0.000000000 0.007073209 0.000000000 3 6 0.007073209 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.007073209 5 6 0.000000000 -0.007073209 0.000000000 6 6 -0.007073209 0.000000000 0.000000000 7 8 0.000000000 0.004575649 0.000000000 8 8 -0.004575649 0.000000000 0.000000000 9 8 0.000000000 -0.004575649 0.000000000 10 8 0.000000000 0.000000000 -0.004575649 11 8 0.004575649 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.004575649 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007073209 RMS 0.003304236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004575649 RMS 0.001805803 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= -8.44D-03 DEPred=-7.62D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6036D-01 Trust test= 1.11D+00 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10738 0.11510 Eigenvalues --- 0.11857 0.12164 0.13525 0.14304 0.16751 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.28618 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.34978 RFO step: Lambda=-1.48812340D-04 EMin= 3.60741958D-02 Quartic linear search produced a step of 0.10486. Iteration 1 RMS(Cart)= 0.00625991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.07D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13035 -0.00458 -0.00438 0.00054 -0.00383 2.12652 R2 3.64535 0.00250 0.00270 0.01185 0.01455 3.65990 R3 2.13035 -0.00458 -0.00438 0.00054 -0.00383 2.12652 R4 3.64535 0.00250 0.00270 0.01185 0.01455 3.65990 R5 2.13035 -0.00458 -0.00438 0.00054 -0.00383 2.12652 R6 3.64535 0.00250 0.00270 0.01185 0.01455 3.65990 R7 2.13035 -0.00458 -0.00438 0.00054 -0.00383 2.12652 R8 3.64535 0.00250 0.00270 0.01185 0.01455 3.65990 R9 2.13035 -0.00458 -0.00438 0.00054 -0.00383 2.12652 R10 3.64535 0.00250 0.00270 0.01185 0.01455 3.65990 R11 2.13035 -0.00458 -0.00438 0.00054 -0.00383 2.12652 R12 3.64535 0.00250 0.00270 0.01185 0.01455 3.65990 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 0.004576 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.014549 0.001800 NO RMS Displacement 0.006260 0.001200 NO Predicted change in Energy=-1.747640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.936735 2 6 0 0.000000 1.936735 0.000000 3 6 0 1.936735 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.936735 5 6 0 0.000000 -1.936735 0.000000 6 6 0 -1.936735 0.000000 0.000000 7 8 0 0.000000 -3.062042 0.000000 8 8 0 3.062042 0.000000 0.000000 9 8 0 0.000000 3.062042 0.000000 10 8 0 0.000000 0.000000 3.062042 11 8 0 -3.062042 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.062042 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.738957 0.000000 3 C 2.738957 2.738957 0.000000 4 C 3.873471 2.738957 2.738957 0.000000 5 C 2.738957 3.873471 2.738957 2.738957 0.000000 6 C 2.738957 2.738957 3.873471 2.738957 2.738957 7 O 3.623127 4.998777 3.623127 3.623127 1.125307 8 O 3.623127 3.623127 1.125307 3.623127 3.623127 9 O 3.623127 1.125307 3.623127 3.623127 4.998777 10 O 1.125307 3.623127 3.623127 4.998777 3.623127 11 O 3.623127 3.623127 4.998777 3.623127 3.623127 12 O 4.998777 3.623127 3.623127 1.125307 3.623127 13 Fe 1.936735 1.936735 1.936735 1.936735 1.936735 6 7 8 9 10 6 C 0.000000 7 O 3.623127 0.000000 8 O 4.998777 4.330381 0.000000 9 O 3.623127 6.124084 4.330381 0.000000 10 O 3.623127 4.330381 4.330381 4.330381 0.000000 11 O 1.125307 4.330381 6.124084 4.330381 4.330381 12 O 3.623127 4.330381 4.330381 4.330381 6.124084 13 Fe 1.936735 3.062042 3.062042 3.062042 3.062042 11 12 13 11 O 0.000000 12 O 4.330381 0.000000 13 Fe 3.062042 3.062042 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 6 0 0.000000 0.000000 1.936735 2 6 0 0.000000 1.936735 0.000000 3 6 0 1.936735 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.936735 5 6 0 0.000000 -1.936735 0.000000 6 6 0 -1.936735 0.000000 0.000000 7 8 0 0.000000 -3.062042 0.000000 8 8 0 3.062042 0.000000 0.000000 9 8 0 0.000000 3.062042 0.000000 10 8 0 0.000000 0.000000 3.062042 11 8 0 -3.062042 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.062042 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6479840 0.6479840 0.6479840 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 832.9417910567 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: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_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 14 forward-backward iterations SCF Done: E(RB3LYP) = -802.749529645 A.U. after 9 cycles NFock= 9 Conv=0.71D-09 -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 6 0.000000000 0.000000000 0.000508112 2 6 0.000000000 0.000508112 0.000000000 3 6 0.000508112 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.000508112 5 6 0.000000000 -0.000508112 0.000000000 6 6 -0.000508112 0.000000000 0.000000000 7 8 0.000000000 -0.000515705 0.000000000 8 8 0.000515705 0.000000000 0.000000000 9 8 0.000000000 0.000515705 0.000000000 10 8 0.000000000 0.000000000 0.000515705 11 8 -0.000515705 0.000000000 0.000000000 12 8 0.000000000 0.000000000 -0.000515705 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515705 RMS 0.000283964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023817 RMS 0.000397112 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 1 2 3 DE= -2.00D-04 DEPred=-1.75D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 6.0605D-01 1.1056D-01 Trust test= 1.14D+00 RLast= 3.69D-02 DXMaxT set to 3.60D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10738 0.11510 Eigenvalues --- 0.11627 0.11857 0.12164 0.13525 0.14304 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.34978 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.59479 RFO step: Lambda=-2.86669580D-05 EMin= 3.60741958D-02 Quartic linear search produced a step of 0.31959. Iteration 1 RMS(Cart)= 0.00424246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.90D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12652 0.00052 -0.00122 0.00117 -0.00006 2.12647 R2 3.65990 0.00102 0.00465 0.00404 0.00869 3.66859 R3 2.12652 0.00052 -0.00122 0.00117 -0.00006 2.12647 R4 3.65990 0.00102 0.00465 0.00404 0.00869 3.66859 R5 2.12652 0.00052 -0.00122 0.00117 -0.00006 2.12647 R6 3.65990 0.00102 0.00465 0.00404 0.00869 3.66859 R7 2.12652 0.00052 -0.00122 0.00117 -0.00006 2.12647 R8 3.65990 0.00102 0.00465 0.00404 0.00869 3.66859 R9 2.12652 0.00052 -0.00122 0.00117 -0.00006 2.12647 R10 3.65990 0.00102 0.00465 0.00404 0.00869 3.66859 R11 2.12652 0.00052 -0.00122 0.00117 -0.00006 2.12647 R12 3.65990 0.00102 0.00465 0.00404 0.00869 3.66859 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 0.001024 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.008688 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-2.632097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.941333 2 6 0 0.000000 1.941333 0.000000 3 6 0 1.941333 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.941333 5 6 0 0.000000 -1.941333 0.000000 6 6 0 -1.941333 0.000000 0.000000 7 8 0 0.000000 -3.066610 0.000000 8 8 0 3.066610 0.000000 0.000000 9 8 0 0.000000 3.066610 0.000000 10 8 0 0.000000 0.000000 3.066610 11 8 0 -3.066610 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.066610 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745459 0.000000 3 C 2.745459 2.745459 0.000000 4 C 3.882665 2.745459 2.745459 0.000000 5 C 2.745459 3.882665 2.745459 2.745459 0.000000 6 C 2.745459 2.745459 3.882665 2.745459 2.745459 7 O 3.629445 5.007943 3.629445 3.629445 1.125277 8 O 3.629445 3.629445 1.125277 3.629445 3.629445 9 O 3.629445 1.125277 3.629445 3.629445 5.007943 10 O 1.125277 3.629445 3.629445 5.007943 3.629445 11 O 3.629445 3.629445 5.007943 3.629445 3.629445 12 O 5.007943 3.629445 3.629445 1.125277 3.629445 13 Fe 1.941333 1.941333 1.941333 1.941333 1.941333 6 7 8 9 10 6 C 0.000000 7 O 3.629445 0.000000 8 O 5.007943 4.336842 0.000000 9 O 3.629445 6.133220 4.336842 0.000000 10 O 3.629445 4.336842 4.336842 4.336842 0.000000 11 O 1.125277 4.336842 6.133220 4.336842 4.336842 12 O 3.629445 4.336842 4.336842 4.336842 6.133220 13 Fe 1.941333 3.066610 3.066610 3.066610 3.066610 11 12 13 11 O 0.000000 12 O 4.336842 0.000000 13 Fe 3.066610 3.066610 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 6 0 0.000000 0.000000 1.941333 2 6 0 0.000000 1.941333 0.000000 3 6 0 1.941333 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.941333 5 6 0 0.000000 -1.941333 0.000000 6 6 0 -1.941333 0.000000 0.000000 7 8 0 0.000000 -3.066610 0.000000 8 8 0 3.066610 0.000000 0.000000 9 8 0 0.000000 3.066610 0.000000 10 8 0 0.000000 0.000000 3.066610 11 8 0 -3.066610 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.066610 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6457923 0.6457923 0.6457923 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 831.6291188439 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: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_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) = -802.749560063 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 6 0.000000000 0.000000000 -0.000341961 2 6 0.000000000 -0.000341961 0.000000000 3 6 -0.000341961 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000341961 5 6 0.000000000 0.000341961 0.000000000 6 6 0.000341961 0.000000000 0.000000000 7 8 0.000000000 -0.000496059 0.000000000 8 8 0.000496059 0.000000000 0.000000000 9 8 0.000000000 0.000496059 0.000000000 10 8 0.000000000 0.000000000 0.000496059 11 8 -0.000496059 0.000000000 0.000000000 12 8 0.000000000 0.000000000 -0.000496059 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496059 RMS 0.000236322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496059 RMS 0.000179940 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 1 2 3 4 DE= -3.04D-05 DEPred=-2.63D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 6.0605D-01 6.3841D-02 Trust test= 1.16D+00 RLast= 2.13D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.10009 0.10738 Eigenvalues --- 0.11510 0.11857 0.12164 0.13525 0.14304 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.34978 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.41020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.67563756D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17357 -0.17357 Iteration 1 RMS(Cart)= 0.00082232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.90D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12647 0.00050 -0.00001 0.00035 0.00034 2.12681 R2 3.66859 0.00015 0.00151 -0.00001 0.00150 3.67009 R3 2.12647 0.00050 -0.00001 0.00035 0.00034 2.12681 R4 3.66859 0.00015 0.00151 -0.00001 0.00150 3.67009 R5 2.12647 0.00050 -0.00001 0.00035 0.00034 2.12681 R6 3.66859 0.00015 0.00151 -0.00001 0.00150 3.67009 R7 2.12647 0.00050 -0.00001 0.00035 0.00034 2.12681 R8 3.66859 0.00015 0.00151 -0.00001 0.00150 3.67009 R9 2.12647 0.00050 -0.00001 0.00035 0.00034 2.12681 R10 3.66859 0.00015 0.00151 -0.00001 0.00150 3.67009 R11 2.12647 0.00050 -0.00001 0.00035 0.00034 2.12681 R12 3.66859 0.00015 0.00151 -0.00001 0.00150 3.67009 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 0.000496 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.001840 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-1.199176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.942126 2 6 0 0.000000 1.942126 0.000000 3 6 0 1.942126 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.942126 5 6 0 0.000000 -1.942126 0.000000 6 6 0 -1.942126 0.000000 0.000000 7 8 0 0.000000 -3.067584 0.000000 8 8 0 3.067584 0.000000 0.000000 9 8 0 0.000000 3.067584 0.000000 10 8 0 0.000000 0.000000 3.067584 11 8 0 -3.067584 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.067584 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746582 0.000000 3 C 2.746582 2.746582 0.000000 4 C 3.884253 2.746582 2.746582 0.000000 5 C 2.746582 3.884253 2.746582 2.746582 0.000000 6 C 2.746582 2.746582 3.884253 2.746582 2.746582 7 O 3.630692 5.009710 3.630692 3.630692 1.125457 8 O 3.630692 3.630692 1.125457 3.630692 3.630692 9 O 3.630692 1.125457 3.630692 3.630692 5.009710 10 O 1.125457 3.630692 3.630692 5.009710 3.630692 11 O 3.630692 3.630692 5.009710 3.630692 3.630692 12 O 5.009710 3.630692 3.630692 1.125457 3.630692 13 Fe 1.942126 1.942126 1.942126 1.942126 1.942126 6 7 8 9 10 6 C 0.000000 7 O 3.630692 0.000000 8 O 5.009710 4.338218 0.000000 9 O 3.630692 6.135167 4.338218 0.000000 10 O 3.630692 4.338218 4.338218 4.338218 0.000000 11 O 1.125457 4.338218 6.135167 4.338218 4.338218 12 O 3.630692 4.338218 4.338218 4.338218 6.135167 13 Fe 1.942126 3.067584 3.067584 3.067584 3.067584 11 12 13 11 O 0.000000 12 O 4.338218 0.000000 13 Fe 3.067584 3.067584 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 6 0 0.000000 0.000000 1.942126 2 6 0 0.000000 1.942126 0.000000 3 6 0 1.942126 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.942126 5 6 0 0.000000 -1.942126 0.000000 6 6 0 -1.942126 0.000000 0.000000 7 8 0 0.000000 -3.067584 0.000000 8 8 0 3.067584 0.000000 0.000000 9 8 0 0.000000 3.067584 0.000000 10 8 0 0.000000 0.000000 3.067584 11 8 0 -3.067584 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.067584 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6453552 0.6453552 0.6453552 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 831.3577616737 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: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_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. SCF Done: E(RB3LYP) = -802.749561284 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 6 0.000000000 0.000000000 -0.000007796 2 6 0.000000000 -0.000007796 0.000000000 3 6 -0.000007796 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000007796 5 6 0.000000000 0.000007796 0.000000000 6 6 0.000007796 0.000000000 0.000000000 7 8 0.000000000 -0.000010517 0.000000000 8 8 0.000010517 0.000000000 0.000000000 9 8 0.000000000 0.000010517 0.000000000 10 8 0.000000000 0.000000000 0.000010517 11 8 -0.000010517 0.000000000 0.000000000 12 8 0.000000000 0.000000000 -0.000010517 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010517 RMS 0.000005135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010517 RMS 0.000003763 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 1 2 3 4 5 DE= -1.22D-06 DEPred=-1.20D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-03 DXNew= 6.0605D-01 1.1302D-02 Trust test= 1.02D+00 RLast= 3.77D-03 DXMaxT set to 3.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.03607 0.03607 0.03607 Eigenvalues --- 0.03607 0.03607 0.09561 0.09679 0.10738 Eigenvalues --- 0.11510 0.11857 0.12164 0.13525 0.14304 Eigenvalues --- 0.17519 0.17519 0.17519 0.17519 0.17519 Eigenvalues --- 0.20154 0.22098 1.34978 1.34978 1.34978 Eigenvalues --- 1.34978 1.34978 1.35327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02169 -0.02233 0.00065 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.08D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12681 0.00001 0.00001 0.00000 0.00001 2.12681 R2 3.67009 0.00000 0.00003 0.00000 0.00003 3.67011 R3 2.12681 0.00001 0.00001 0.00000 0.00001 2.12681 R4 3.67009 0.00000 0.00003 0.00000 0.00003 3.67011 R5 2.12681 0.00001 0.00001 0.00000 0.00001 2.12681 R6 3.67009 0.00000 0.00003 0.00000 0.00003 3.67011 R7 2.12681 0.00001 0.00001 0.00000 0.00001 2.12681 R8 3.67009 0.00000 0.00003 0.00000 0.00003 3.67011 R9 2.12681 0.00001 0.00001 0.00000 0.00001 2.12681 R10 3.67009 0.00000 0.00003 0.00000 0.00003 3.67011 R11 2.12681 0.00001 0.00001 0.00000 0.00001 2.12681 R12 3.67009 0.00000 0.00003 0.00000 0.00003 3.67011 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 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-4.525867D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1255 -DE/DX = 0.0 ! ! R2 R(1,13) 1.9421 -DE/DX = 0.0 ! ! R3 R(2,9) 1.1255 -DE/DX = 0.0 ! ! R4 R(2,13) 1.9421 -DE/DX = 0.0 ! ! R5 R(3,8) 1.1255 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9421 -DE/DX = 0.0 ! ! R7 R(4,12) 1.1255 -DE/DX = 0.0 ! ! R8 R(4,13) 1.9421 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1255 -DE/DX = 0.0 ! ! R10 R(5,13) 1.9421 -DE/DX = 0.0 ! ! R11 R(6,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(6,13) 1.9421 -DE/DX = 0.0 ! ! A1 A(1,13,2) 90.0 -DE/DX = 0.0 ! ! A2 A(1,13,3) 90.0 -DE/DX = 0.0 ! ! A3 A(1,13,5) 90.0 -DE/DX = 0.0 ! ! A4 A(1,13,6) 90.0 -DE/DX = 0.0 ! ! A5 A(2,13,3) 90.0 -DE/DX = 0.0 ! ! A6 A(2,13,4) 90.0 -DE/DX = 0.0 ! ! A7 A(2,13,6) 90.0 -DE/DX = 0.0 ! ! A8 A(3,13,4) 90.0 -DE/DX = 0.0 ! ! A9 A(3,13,5) 90.0 -DE/DX = 0.0 ! ! A10 A(4,13,5) 90.0 -DE/DX = 0.0 ! ! A11 A(4,13,6) 90.0 -DE/DX = 0.0 ! ! A12 A(5,13,6) 90.0 -DE/DX = 0.0 ! ! A13 L(10,1,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(9,2,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(8,3,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(12,4,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(7,5,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(11,6,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,13,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(2,13,5,1,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(3,13,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(10,1,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(9,2,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,3,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(12,4,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(7,5,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(11,6,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,13,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(2,13,5,1,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(3,13,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,13,3,2) -90.0 -DE/DX = 0.0 ! ! D2 D(1,13,6,2) 90.0 -DE/DX = 0.0 ! ! D3 D(1,13,5,3) -90.0 -DE/DX = 0.0 ! ! D4 D(1,13,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(2,13,4,3) 90.0 -DE/DX = 0.0 ! ! D6 D(2,13,6,4) 90.0 -DE/DX = 0.0 ! ! D7 D(3,13,5,4) -90.0 -DE/DX = 0.0 ! ! D8 D(4,13,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.942126 2 6 0 0.000000 1.942126 0.000000 3 6 0 1.942126 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.942126 5 6 0 0.000000 -1.942126 0.000000 6 6 0 -1.942126 0.000000 0.000000 7 8 0 0.000000 -3.067584 0.000000 8 8 0 3.067584 0.000000 0.000000 9 8 0 0.000000 3.067584 0.000000 10 8 0 0.000000 0.000000 3.067584 11 8 0 -3.067584 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.067584 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746582 0.000000 3 C 2.746582 2.746582 0.000000 4 C 3.884253 2.746582 2.746582 0.000000 5 C 2.746582 3.884253 2.746582 2.746582 0.000000 6 C 2.746582 2.746582 3.884253 2.746582 2.746582 7 O 3.630692 5.009710 3.630692 3.630692 1.125457 8 O 3.630692 3.630692 1.125457 3.630692 3.630692 9 O 3.630692 1.125457 3.630692 3.630692 5.009710 10 O 1.125457 3.630692 3.630692 5.009710 3.630692 11 O 3.630692 3.630692 5.009710 3.630692 3.630692 12 O 5.009710 3.630692 3.630692 1.125457 3.630692 13 Fe 1.942126 1.942126 1.942126 1.942126 1.942126 6 7 8 9 10 6 C 0.000000 7 O 3.630692 0.000000 8 O 5.009710 4.338218 0.000000 9 O 3.630692 6.135167 4.338218 0.000000 10 O 3.630692 4.338218 4.338218 4.338218 0.000000 11 O 1.125457 4.338218 6.135167 4.338218 4.338218 12 O 3.630692 4.338218 4.338218 4.338218 6.135167 13 Fe 1.942126 3.067584 3.067584 3.067584 3.067584 11 12 13 11 O 0.000000 12 O 4.338218 0.000000 13 Fe 3.067584 3.067584 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 6 0 0.000000 0.000000 1.942126 2 6 0 0.000000 1.942126 0.000000 3 6 0 1.942126 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.942126 5 6 0 0.000000 -1.942126 0.000000 6 6 0 -1.942126 0.000000 0.000000 7 8 0 0.000000 -3.067584 0.000000 8 8 0 3.067584 0.000000 0.000000 9 8 0 0.000000 3.067584 0.000000 10 8 0 0.000000 0.000000 3.067584 11 8 0 -3.067584 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.067584 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6453552 0.6453552 0.6453552 ********************************************************************** 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 -- -19.63229 -19.63229 -19.63222 -19.63222 -19.63222 Alpha occ. eigenvalues -- -19.63220 -10.70101 -10.70101 -10.70101 -10.70101 Alpha occ. eigenvalues -- -10.70101 -10.70095 -3.94544 -2.72075 -2.72075 Alpha occ. eigenvalues -- -2.72075 -1.53557 -1.53472 -1.53472 -1.53472 Alpha occ. eigenvalues -- -1.53443 -1.53443 -1.00187 -0.93665 -0.93665 Alpha occ. eigenvalues -- -0.93665 -0.93143 -0.93143 -0.87889 -0.85584 Alpha occ. eigenvalues -- -0.85584 -0.85584 -0.85406 -0.85406 -0.85406 Alpha occ. eigenvalues -- -0.83877 -0.83877 -0.83514 -0.83514 -0.83514 Alpha occ. eigenvalues -- -0.82876 -0.82876 -0.82876 -0.80218 -0.80218 Alpha occ. eigenvalues -- -0.80218 -0.71607 -0.71607 -0.71607 Alpha virt. eigenvalues -- -0.45188 -0.45188 -0.42805 -0.42805 -0.42805 Alpha virt. eigenvalues -- -0.41210 -0.41210 -0.41210 -0.38887 -0.38887 Alpha virt. eigenvalues -- -0.38887 -0.34291 -0.34291 -0.34291 -0.28398 Alpha virt. eigenvalues -- -0.23595 -0.23595 -0.23595 -0.06434 -0.06434 Alpha virt. eigenvalues -- -0.06434 -0.03186 -0.00586 -0.00586 0.05125 Alpha virt. eigenvalues -- 0.05125 0.05125 0.10107 0.10107 0.10107 Alpha virt. eigenvalues -- 0.22397 0.22397 0.22397 0.26462 0.30147 Alpha virt. eigenvalues -- 0.30147 0.30570 0.30570 0.30570 0.35419 Alpha virt. eigenvalues -- 0.35419 0.35419 0.36912 0.36912 0.36912 Alpha virt. eigenvalues -- 0.43599 0.43599 0.43599 0.46994 0.48223 Alpha virt. eigenvalues -- 0.48223 0.54136 0.54136 0.54136 0.60045 Alpha virt. eigenvalues -- 0.62621 0.62621 0.62621 0.64282 0.64282 Alpha virt. eigenvalues -- 0.64282 0.64701 0.64701 0.74305 0.74305 Alpha virt. eigenvalues -- 0.74305 0.79340 0.79340 0.79340 0.79841 Alpha virt. eigenvalues -- 0.79841 0.79841 1.07250 1.07250 1.07514 Alpha virt. eigenvalues -- 1.09205 1.09752 1.09752 1.09879 1.09879 Alpha virt. eigenvalues -- 1.09879 1.10394 1.13589 1.13589 1.13589 Alpha virt. eigenvalues -- 1.14923 1.14923 1.14923 1.17713 1.17713 Alpha virt. eigenvalues -- 1.17713 1.18015 1.18015 1.20845 1.20845 Alpha virt. eigenvalues -- 1.20845 1.40034 1.40034 1.40034 1.44306 Alpha virt. eigenvalues -- 1.44306 1.44306 1.45174 1.45174 1.57481 Alpha virt. eigenvalues -- 1.57985 1.57985 1.58613 1.59580 1.59580 Alpha virt. eigenvalues -- 1.59580 1.59873 1.59873 1.59873 1.67415 Alpha virt. eigenvalues -- 1.67415 2.08700 2.08700 2.08700 2.15556 Alpha virt. eigenvalues -- 2.23729 2.23729 2.23729 2.24845 2.24845 Alpha virt. eigenvalues -- 2.24845 2.26117 2.26117 2.26117 2.37115 Alpha virt. eigenvalues -- 2.37115 2.37115 2.53733 2.53733 2.67160 Alpha virt. eigenvalues -- 2.70934 2.70934 2.70934 2.76137 2.76137 Alpha virt. eigenvalues -- 33.22615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.693595 -0.008266 -0.008266 -0.018886 -0.008266 -0.008266 2 C -0.008266 4.693595 -0.008266 -0.008266 -0.018886 -0.008266 3 C -0.008266 -0.008266 4.693595 -0.008266 -0.008266 -0.018886 4 C -0.018886 -0.008266 -0.008266 4.693595 -0.008266 -0.008266 5 C -0.008266 -0.018886 -0.008266 -0.008266 4.693595 -0.008266 6 C -0.008266 -0.008266 -0.018886 -0.008266 -0.008266 4.693595 7 O -0.000689 -0.000009 -0.000689 -0.000689 0.671208 -0.000689 8 O -0.000689 -0.000689 0.671208 -0.000689 -0.000689 -0.000009 9 O -0.000689 0.671208 -0.000689 -0.000689 -0.000009 -0.000689 10 O 0.671208 -0.000689 -0.000689 -0.000009 -0.000689 -0.000689 11 O -0.000689 -0.000689 -0.000009 -0.000689 -0.000689 0.671208 12 O -0.000009 -0.000689 -0.000689 0.671208 -0.000689 -0.000689 13 Fe 0.227008 0.227008 0.227008 0.227008 0.227008 0.227008 7 8 9 10 11 12 1 C -0.000689 -0.000689 -0.000689 0.671208 -0.000689 -0.000009 2 C -0.000009 -0.000689 0.671208 -0.000689 -0.000689 -0.000689 3 C -0.000689 0.671208 -0.000689 -0.000689 -0.000009 -0.000689 4 C -0.000689 -0.000689 -0.000689 -0.000009 -0.000689 0.671208 5 C 0.671208 -0.000689 -0.000009 -0.000689 -0.000689 -0.000689 6 C -0.000689 -0.000009 -0.000689 -0.000689 0.671208 -0.000689 7 O 7.368000 -0.000002 0.000000 -0.000002 -0.000002 -0.000002 8 O -0.000002 7.368000 -0.000002 -0.000002 0.000000 -0.000002 9 O 0.000000 -0.000002 7.368000 -0.000002 -0.000002 -0.000002 10 O -0.000002 -0.000002 -0.000002 7.368000 -0.000002 0.000000 11 O -0.000002 0.000000 -0.000002 -0.000002 7.368000 -0.000002 12 O -0.000002 -0.000002 -0.000002 0.000000 -0.000002 7.368000 13 Fe 0.012925 0.012925 0.012925 0.012925 0.012925 0.012925 13 1 C 0.227008 2 C 0.227008 3 C 0.227008 4 C 0.227008 5 C 0.227008 6 C 0.227008 7 O 0.012925 8 O 0.012925 9 O 0.012925 10 O 0.012925 11 O 0.012925 12 O 0.012925 13 Fe 15.041687 Mulliken charges: 1 1 C 0.462906 2 C 0.462906 3 C 0.462906 4 C 0.462906 5 C 0.462906 6 C 0.462906 7 O -0.049358 8 O -0.049358 9 O -0.049358 10 O -0.049358 11 O -0.049358 12 O -0.049358 13 Fe -0.481285 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.462906 2 C 0.462906 3 C 0.462906 4 C 0.462906 5 C 0.462906 6 C 0.462906 7 O -0.049358 8 O -0.049358 9 O -0.049358 10 O -0.049358 11 O -0.049358 12 O -0.049358 13 Fe -0.481285 Electronic spatial extent (au): = 2215.5141 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= -52.7344 YY= -52.7344 ZZ= -52.7344 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= -709.3462 YYYY= -709.3462 ZZZZ= -709.3462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -260.2849 XXZZ= -260.2849 YYZZ= -260.2849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.313577616737D+02 E-N=-3.504238941965D+03 KE= 7.441866876737D+02 Symmetry AG KE= 3.223207915446D+02 Symmetry B1G KE= 2.001578661347D+01 Symmetry B2G KE= 2.001578661347D+01 Symmetry B3G KE= 2.001578661347D+01 Symmetry AU KE= 8.869376351930D-33 Symmetry B1U KE= 1.206061787629D+02 Symmetry B2U KE= 1.206061787629D+02 Symmetry B3U KE= 1.206061787629D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99894 -10.56966 2 C 1 S Val( 2S) 1.11381 -0.68231 3 C 1 S Ryd( 3S) 0.01897 1.27113 4 C 1 px Val( 2p) 0.59776 -0.49749 5 C 1 px Ryd( 3p) 0.00127 0.29588 6 C 1 py Val( 2p) 0.59776 -0.49749 7 C 1 py Ryd( 3p) 0.00127 0.29588 8 C 1 pz Val( 2p) 0.82930 -0.34864 9 C 1 pz Ryd( 3p) 0.02071 1.92479 10 C 1 dxy Ryd( 3d) 0.00001 1.33081 11 C 1 dxz Ryd( 3d) 0.00188 1.98826 12 C 1 dyz Ryd( 3d) 0.00188 1.98826 13 C 1 dx2y2 Ryd( 3d) 0.00002 1.37732 14 C 1 dz2 Ryd( 3d) 0.00118 2.33689 15 C 2 S Cor( 1S) 1.99894 -10.56966 16 C 2 S Val( 2S) 1.11381 -0.68231 17 C 2 S Ryd( 3S) 0.01897 1.27113 18 C 2 px Val( 2p) 0.59776 -0.49749 19 C 2 px Ryd( 3p) 0.00127 0.29588 20 C 2 py Val( 2p) 0.82930 -0.34864 21 C 2 py Ryd( 3p) 0.02071 1.92479 22 C 2 pz Val( 2p) 0.59776 -0.49749 23 C 2 pz Ryd( 3p) 0.00127 0.29588 24 C 2 dxy Ryd( 3d) 0.00188 1.98826 25 C 2 dxz Ryd( 3d) 0.00001 1.33081 26 C 2 dyz Ryd( 3d) 0.00188 1.98826 27 C 2 dx2y2 Ryd( 3d) 0.00089 2.09699 28 C 2 dz2 Ryd( 3d) 0.00031 1.61721 29 C 3 S Cor( 1S) 1.99894 -10.56966 30 C 3 S Val( 2S) 1.11381 -0.68231 31 C 3 S Ryd( 3S) 0.01897 1.27113 32 C 3 px Val( 2p) 0.82930 -0.34864 33 C 3 px Ryd( 3p) 0.02071 1.92479 34 C 3 py Val( 2p) 0.59776 -0.49749 35 C 3 py Ryd( 3p) 0.00127 0.29588 36 C 3 pz Val( 2p) 0.59776 -0.49749 37 C 3 pz Ryd( 3p) 0.00127 0.29588 38 C 3 dxy Ryd( 3d) 0.00188 1.98826 39 C 3 dxz Ryd( 3d) 0.00188 1.98826 40 C 3 dyz Ryd( 3d) 0.00001 1.33081 41 C 3 dx2y2 Ryd( 3d) 0.00089 2.09699 42 C 3 dz2 Ryd( 3d) 0.00031 1.61721 43 C 4 S Cor( 1S) 1.99894 -10.56966 44 C 4 S Val( 2S) 1.11381 -0.68231 45 C 4 S Ryd( 3S) 0.01897 1.27113 46 C 4 px Val( 2p) 0.59776 -0.49749 47 C 4 px Ryd( 3p) 0.00127 0.29588 48 C 4 py Val( 2p) 0.59776 -0.49749 49 C 4 py Ryd( 3p) 0.00127 0.29588 50 C 4 pz Val( 2p) 0.82930 -0.34864 51 C 4 pz Ryd( 3p) 0.02071 1.92479 52 C 4 dxy Ryd( 3d) 0.00001 1.33081 53 C 4 dxz Ryd( 3d) 0.00188 1.98826 54 C 4 dyz Ryd( 3d) 0.00188 1.98826 55 C 4 dx2y2 Ryd( 3d) 0.00002 1.37732 56 C 4 dz2 Ryd( 3d) 0.00118 2.33689 57 C 5 S Cor( 1S) 1.99894 -10.56966 58 C 5 S Val( 2S) 1.11381 -0.68231 59 C 5 S Ryd( 3S) 0.01897 1.27113 60 C 5 px Val( 2p) 0.59776 -0.49749 61 C 5 px Ryd( 3p) 0.00127 0.29588 62 C 5 py Val( 2p) 0.82930 -0.34864 63 C 5 py Ryd( 3p) 0.02071 1.92479 64 C 5 pz Val( 2p) 0.59776 -0.49749 65 C 5 pz Ryd( 3p) 0.00127 0.29588 66 C 5 dxy Ryd( 3d) 0.00188 1.98826 67 C 5 dxz Ryd( 3d) 0.00001 1.33081 68 C 5 dyz Ryd( 3d) 0.00188 1.98826 69 C 5 dx2y2 Ryd( 3d) 0.00089 2.09699 70 C 5 dz2 Ryd( 3d) 0.00031 1.61721 71 C 6 S Cor( 1S) 1.99894 -10.56966 72 C 6 S Val( 2S) 1.11381 -0.68231 73 C 6 S Ryd( 3S) 0.01897 1.27113 74 C 6 px Val( 2p) 0.82930 -0.34864 75 C 6 px Ryd( 3p) 0.02071 1.92479 76 C 6 py Val( 2p) 0.59776 -0.49749 77 C 6 py Ryd( 3p) 0.00127 0.29588 78 C 6 pz Val( 2p) 0.59776 -0.49749 79 C 6 pz Ryd( 3p) 0.00127 0.29588 80 C 6 dxy Ryd( 3d) 0.00188 1.98826 81 C 6 dxz Ryd( 3d) 0.00188 1.98826 82 C 6 dyz Ryd( 3d) 0.00001 1.33081 83 C 6 dx2y2 Ryd( 3d) 0.00089 2.09699 84 C 6 dz2 Ryd( 3d) 0.00031 1.61721 85 O 7 S Cor( 1S) 1.99965 -19.34510 86 O 7 S Val( 2S) 1.70158 -1.35470 87 O 7 S Ryd( 3S) 0.00198 3.42839 88 O 7 px Val( 2p) 1.42571 -0.69037 89 O 7 px Ryd( 3p) 0.00004 0.65670 90 O 7 py Val( 2p) 1.65279 -0.77695 91 O 7 py Ryd( 3p) 0.00036 0.62060 92 O 7 pz Val( 2p) 1.42571 -0.69037 93 O 7 pz Ryd( 3p) 0.00004 0.65670 94 O 7 dxy Ryd( 3d) 0.00706 1.48205 95 O 7 dxz Ryd( 3d) 0.00000 1.35271 96 O 7 dyz Ryd( 3d) 0.00706 1.48205 97 O 7 dx2y2 Ryd( 3d) 0.00708 1.98863 98 O 7 dz2 Ryd( 3d) 0.00236 1.56499 99 O 8 S Cor( 1S) 1.99965 -19.34510 100 O 8 S Val( 2S) 1.70158 -1.35470 101 O 8 S Ryd( 3S) 0.00198 3.42839 102 O 8 px Val( 2p) 1.65279 -0.77695 103 O 8 px Ryd( 3p) 0.00036 0.62060 104 O 8 py Val( 2p) 1.42571 -0.69037 105 O 8 py Ryd( 3p) 0.00004 0.65670 106 O 8 pz Val( 2p) 1.42571 -0.69037 107 O 8 pz Ryd( 3p) 0.00004 0.65670 108 O 8 dxy Ryd( 3d) 0.00706 1.48205 109 O 8 dxz Ryd( 3d) 0.00706 1.48205 110 O 8 dyz Ryd( 3d) 0.00000 1.35271 111 O 8 dx2y2 Ryd( 3d) 0.00708 1.98863 112 O 8 dz2 Ryd( 3d) 0.00236 1.56499 113 O 9 S Cor( 1S) 1.99965 -19.34510 114 O 9 S Val( 2S) 1.70158 -1.35470 115 O 9 S Ryd( 3S) 0.00198 3.42839 116 O 9 px Val( 2p) 1.42571 -0.69037 117 O 9 px Ryd( 3p) 0.00004 0.65670 118 O 9 py Val( 2p) 1.65279 -0.77695 119 O 9 py Ryd( 3p) 0.00036 0.62060 120 O 9 pz Val( 2p) 1.42571 -0.69037 121 O 9 pz Ryd( 3p) 0.00004 0.65670 122 O 9 dxy Ryd( 3d) 0.00706 1.48205 123 O 9 dxz Ryd( 3d) 0.00000 1.35271 124 O 9 dyz Ryd( 3d) 0.00706 1.48205 125 O 9 dx2y2 Ryd( 3d) 0.00708 1.98863 126 O 9 dz2 Ryd( 3d) 0.00236 1.56499 127 O 10 S Cor( 1S) 1.99965 -19.34510 128 O 10 S Val( 2S) 1.70158 -1.35470 129 O 10 S Ryd( 3S) 0.00198 3.42839 130 O 10 px Val( 2p) 1.42571 -0.69037 131 O 10 px Ryd( 3p) 0.00004 0.65670 132 O 10 py Val( 2p) 1.42571 -0.69037 133 O 10 py Ryd( 3p) 0.00004 0.65670 134 O 10 pz Val( 2p) 1.65279 -0.77695 135 O 10 pz Ryd( 3p) 0.00036 0.62060 136 O 10 dxy Ryd( 3d) 0.00000 1.35271 137 O 10 dxz Ryd( 3d) 0.00706 1.48205 138 O 10 dyz Ryd( 3d) 0.00706 1.48205 139 O 10 dx2y2 Ryd( 3d) 0.00000 1.35317 140 O 10 dz2 Ryd( 3d) 0.00944 2.20045 141 O 11 S Cor( 1S) 1.99965 -19.34510 142 O 11 S Val( 2S) 1.70158 -1.35470 143 O 11 S Ryd( 3S) 0.00198 3.42839 144 O 11 px Val( 2p) 1.65279 -0.77695 145 O 11 px Ryd( 3p) 0.00036 0.62060 146 O 11 py Val( 2p) 1.42571 -0.69037 147 O 11 py Ryd( 3p) 0.00004 0.65670 148 O 11 pz Val( 2p) 1.42571 -0.69037 149 O 11 pz Ryd( 3p) 0.00004 0.65670 150 O 11 dxy Ryd( 3d) 0.00706 1.48205 151 O 11 dxz Ryd( 3d) 0.00706 1.48205 152 O 11 dyz Ryd( 3d) 0.00000 1.35271 153 O 11 dx2y2 Ryd( 3d) 0.00708 1.98863 154 O 11 dz2 Ryd( 3d) 0.00236 1.56499 155 O 12 S Cor( 1S) 1.99965 -19.34510 156 O 12 S Val( 2S) 1.70158 -1.35470 157 O 12 S Ryd( 3S) 0.00198 3.42839 158 O 12 px Val( 2p) 1.42571 -0.69037 159 O 12 px Ryd( 3p) 0.00004 0.65670 160 O 12 py Val( 2p) 1.42571 -0.69037 161 O 12 py Ryd( 3p) 0.00004 0.65670 162 O 12 pz Val( 2p) 1.65279 -0.77695 163 O 12 pz Ryd( 3p) 0.00036 0.62060 164 O 12 dxy Ryd( 3d) 0.00000 1.35271 165 O 12 dxz Ryd( 3d) 0.00706 1.48205 166 O 12 dyz Ryd( 3d) 0.00706 1.48205 167 O 12 dx2y2 Ryd( 3d) 0.00000 1.35317 168 O 12 dz2 Ryd( 3d) 0.00944 2.20045 169 Fe 13 S Cor( 3S) 1.99036 -3.82252 170 Fe 13 S Val( 4S) 0.51743 0.19736 171 Fe 13 S Ryd( 5S) 0.00261 5.87119 172 Fe 13 px Cor( 3p) 1.99749 -2.69540 173 Fe 13 px Val( 4p) 0.38270 -0.20435 174 Fe 13 px Ryd( 5p) 0.00065 0.28916 175 Fe 13 py Cor( 3p) 1.99749 -2.69540 176 Fe 13 py Val( 4p) 0.38270 -0.20435 177 Fe 13 py Ryd( 5p) 0.00065 0.28916 178 Fe 13 pz Cor( 3p) 1.99749 -2.69540 179 Fe 13 pz Val( 4p) 0.38270 -0.20435 180 Fe 13 pz Ryd( 5p) 0.00065 0.28916 181 Fe 13 dxy Val( 3d) 1.90529 -0.70908 182 Fe 13 dxy Ryd( 4d) 0.00235 0.34470 183 Fe 13 dxz Val( 3d) 1.90529 -0.70908 184 Fe 13 dxz Ryd( 4d) 0.00235 0.34470 185 Fe 13 dyz Val( 3d) 1.90529 -0.70908 186 Fe 13 dyz Ryd( 4d) 0.00235 0.34470 187 Fe 13 dx2y2 Val( 3d) 1.05108 -0.66485 188 Fe 13 dx2y2 Ryd( 4d) 0.01235 0.95997 189 Fe 13 dz2 Val( 3d) 1.05108 -0.66485 190 Fe 13 dz2 Ryd( 4d) 0.01235 0.95997 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Fe 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81523 1.99894 3.13863 0.04720 5.18477 C 2 0.81523 1.99894 3.13863 0.04720 5.18477 C 3 0.81523 1.99894 3.13863 0.04720 5.18477 C 4 0.81523 1.99894 3.13863 0.04720 5.18477 C 5 0.81523 1.99894 3.13863 0.04720 5.18477 C 6 0.81523 1.99894 3.13863 0.04720 5.18477 O 7 -0.23144 1.99965 6.20579 0.02600 8.23144 O 8 -0.23144 1.99965 6.20579 0.02600 8.23144 O 9 -0.23144 1.99965 6.20579 0.02600 8.23144 O 10 -0.23144 1.99965 6.20579 0.02600 8.23144 O 11 -0.23144 1.99965 6.20579 0.02600 8.23144 O 12 -0.23144 1.99965 6.20579 0.02600 8.23144 Fe 13 -1.50273 17.98283 9.48358 0.03632 27.50273 ======================================================================= * Total * 2.00000 41.97438 65.55013 0.47549 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.97438 ( 99.9199% of 32) Valence 65.55013 ( 99.3184% of 66) Natural Minimal Basis 107.52451 ( 99.5597% of 108) Natural Rydberg Basis 0.47549 ( 0.4403% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 2 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 3 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 4 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 5 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 6 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) O 7 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 8 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 9 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 10 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 11 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 12 [core]2S( 1.70)2p( 4.50)3d( 0.02) Fe 13 [core]4S( 0.52)3d( 7.82)4p( 1.15)4d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 107.02286 0.97714 16 24 0 9 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Fe 13 -------------------------------------------------------- Effective Core 10.00000 Core 31.97436 ( 99.920% of 32) Valence Lewis 65.04849 ( 98.558% of 66) ================== ============================ Total Lewis 107.02286 ( 99.095% of 108) ----------------------------------------------------- Valence non-Lewis 0.83402 ( 0.772% of 108) Rydberg non-Lewis 0.14312 ( 0.133% of 108) ================== ============================ Total non-Lewis 0.97714 ( 0.905% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99730) BD ( 1) C 1 - O 10 ( 28.76%) 0.5363* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 2. (1.99730) BD ( 2) C 1 - O 10 ( 28.76%) 0.5363* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 3. (1.99381) BD ( 3) C 1 - O 10 ( 30.65%) 0.5536* C 1 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 69.35%) 0.8328* O 10 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 4. (1.91852) BD ( 1) C 1 -Fe 13 ( 69.48%) 0.8335* C 1 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 -0.0002 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5745 0.0575 5. (1.99730) BD ( 1) C 2 - O 9 ( 28.76%) 0.5363* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 6. (1.99730) BD ( 2) C 2 - O 9 ( 28.76%) 0.5363* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 7. (1.99381) BD ( 3) C 2 - O 9 ( 30.65%) 0.5536* C 2 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 69.35%) 0.8328* O 9 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 8. (1.91852) BD ( 1) C 2 -Fe 13 ( 69.48%) 0.8335* C 2 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 -0.2872 -0.0288 9. (1.99730) BD ( 1) C 3 - O 8 ( 28.76%) 0.5363* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 10. (1.99730) BD ( 2) C 3 - O 8 ( 28.76%) 0.5363* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 -0.0702 0.0000 0.0000 0.0000 11. (1.99381) BD ( 3) C 3 - O 8 ( 30.65%) 0.5536* C 3 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 69.35%) 0.8328* O 8 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 12. (1.91852) BD ( 1) C 3 -Fe 13 ( 69.48%) 0.8335* C 3 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 -0.2872 -0.0288 13. (1.99730) BD ( 1) C 4 - O 12 ( 28.76%) 0.5363* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 14. (1.99730) BD ( 2) C 4 - O 12 ( 28.76%) 0.5363* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 15. (1.99381) BD ( 3) C 4 - O 12 ( 30.65%) 0.5536* C 4 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 69.35%) 0.8328* O 12 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 16. (1.91852) BD ( 1) C 4 -Fe 13 ( 69.48%) 0.8335* C 4 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 -0.0002 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5745 0.0575 17. (1.99730) BD ( 1) C 5 - O 7 ( 28.76%) 0.5363* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 18. (1.99730) BD ( 2) C 5 - O 7 ( 28.76%) 0.5363* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 19. (1.99381) BD ( 3) C 5 - O 7 ( 30.65%) 0.5536* C 5 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 69.35%) 0.8328* O 7 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 20. (1.91852) BD ( 1) C 5 -Fe 13 ( 69.48%) 0.8335* C 5 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 -0.2872 -0.0288 21. (1.99730) BD ( 1) C 6 - O 11 ( 28.76%) 0.5363* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 22. (1.99730) BD ( 2) C 6 - O 11 ( 28.76%) 0.5363* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0702 0.0000 0.0000 0.0000 23. (1.99381) BD ( 3) C 6 - O 11 ( 30.65%) 0.5536* C 6 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 69.35%) 0.8328* O 11 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 24. (1.91852) BD ( 1) C 6 -Fe 13 ( 69.48%) 0.8335* C 6 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 -0.2872 -0.0288 25. (1.99894) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99894) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99894) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99894) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99894) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99894) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99965) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99965) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99965) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99965) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99965) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99965) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99034) CR ( 1)Fe 13 s(100.00%) 1.0000 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99748) CR ( 2)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99748) CR ( 3)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99748) CR ( 4)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.98067) LP ( 1) O 7 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 -0.6821 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.0165 42. (1.98067) LP ( 1) O 8 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.6821 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0165 43. (1.98067) LP ( 1) O 9 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 0.6821 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.0165 44. (1.98067) LP ( 1) O 10 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 0.0000 0.0000 0.6821 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0330 45. (1.98067) LP ( 1) O 11 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 -0.6821 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0165 46. (1.98067) LP ( 1) O 12 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 0.0000 0.0000 -0.6821 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0330 47. (1.90762) LP ( 1)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.90762) LP ( 2)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.90762) LP ( 3)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0349 0.0000 0.0000 0.0000 0.0000 50. (0.01466) RY*( 1) C 1 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 0.0000 0.0000 -0.1015 0.8991 0.0000 0.0000 0.0000 0.0000 -0.0095 51. (0.00211) RY*( 2) C 1 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 0.0000 0.0000 -0.1091 -0.4267 0.0000 0.0000 0.0000 0.0000 -0.0023 52. (0.00140) RY*( 3) C 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 53. (0.00140) RY*( 4) C 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 54. (0.00042) RY*( 5) C 1 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 55. (0.00042) RY*( 6) C 1 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 56. (0.00010) RY*( 7) C 1 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.9991 57. (0.00002) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00001) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.01466) RY*( 1) C 2 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 -0.1015 0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0047 60. (0.00211) RY*( 2) C 2 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 -0.1091 -0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0011 61. (0.00140) RY*( 3) C 2 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 0.0000 62. (0.00140) RY*( 4) C 2 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 -0.3593 0.0000 0.0000 63. (0.00042) RY*( 5) C 2 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 64. (0.00042) RY*( 6) C 2 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 65. (0.00010) RY*( 7) C 2 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 0.0348 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 66. (0.00002) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00001) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01466) RY*( 1) C 3 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 -0.1015 0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0047 69. (0.00211) RY*( 2) C 3 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 -0.1091 -0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0011 70. (0.00140) RY*( 3) C 3 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 0.0000 71. (0.00140) RY*( 4) C 3 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 -0.3593 0.0000 0.0000 0.0000 72. (0.00042) RY*( 5) C 3 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 73. (0.00042) RY*( 6) C 3 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.9317 0.0000 0.0000 0.0000 74. (0.00010) RY*( 7) C 3 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0348 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 75. (0.00002) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01466) RY*( 1) C 4 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 0.0000 0.0000 0.1015 -0.8991 0.0000 0.0000 0.0000 0.0000 -0.0095 78. (0.00211) RY*( 2) C 4 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 0.0000 0.0000 0.1091 0.4267 0.0000 0.0000 0.0000 0.0000 -0.0023 79. (0.00140) RY*( 3) C 4 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 80. (0.00140) RY*( 4) C 4 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 0.0000 81. (0.00042) RY*( 5) C 4 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 82. (0.00042) RY*( 6) C 4 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 83. (0.00010) RY*( 7) C 4 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0038 0.0000 0.0000 0.0000 0.0000 -0.9991 84. (0.00002) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00001) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01466) RY*( 1) C 5 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 0.1015 -0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0047 87. (0.00211) RY*( 2) C 5 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 0.1091 0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0011 88. (0.00140) RY*( 3) C 5 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 0.0000 0.0000 89. (0.00140) RY*( 4) C 5 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.3593 0.0000 0.0000 90. (0.00042) RY*( 5) C 5 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 91. (0.00042) RY*( 6) C 5 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 92. (0.00010) RY*( 7) C 5 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 -0.0348 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 93. (0.00002) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00001) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01466) RY*( 1) C 6 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.1015 -0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0047 96. (0.00211) RY*( 2) C 6 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.1091 0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0011 97. (0.00140) RY*( 3) C 6 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.3593 0.0000 0.0000 0.0000 0.0000 98. (0.00140) RY*( 4) C 6 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.3593 0.0000 0.0000 0.0000 99. (0.00042) RY*( 5) C 6 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 100. (0.00042) RY*( 6) C 6 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.9317 0.0000 0.0000 0.0000 101. (0.00010) RY*( 7) C 6 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 -0.0348 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 102. (0.00002) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00001) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00133) RY*( 1) O 7 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 -0.0512 -0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3660 -0.2113 105. (0.00012) RY*( 2) O 7 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 0.0094 0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.2887 0.1667 106. (0.00004) RY*( 3) O 7 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 107. (0.00004) RY*( 4) O 7 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 108. (0.00002) RY*( 5) O 7 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 109. (0.00001) RY*( 6) O 7 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 110. (0.00001) RY*( 7) O 7 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 111. (0.00000) RY*( 8) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00000) RY*( 9) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00133) RY*( 1) O 8 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0512 0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3660 -0.2113 114. (0.00012) RY*( 2) O 8 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 -0.0094 -0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2887 0.1667 115. (0.00004) RY*( 3) O 8 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 116. (0.00004) RY*( 4) O 8 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 117. (0.00002) RY*( 5) O 8 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 118. (0.00001) RY*( 6) O 8 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 119. (0.00001) RY*( 7) O 8 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 120. (0.00000) RY*( 8) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00133) RY*( 1) O 9 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 0.0512 0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3660 -0.2113 123. (0.00012) RY*( 2) O 9 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 -0.0094 -0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.2887 0.1667 124. (0.00004) RY*( 3) O 9 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 125. (0.00004) RY*( 4) O 9 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 126. (0.00002) RY*( 5) O 9 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 127. (0.00001) RY*( 6) O 9 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 128. (0.00001) RY*( 7) O 9 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 129. (0.00000) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00133) RY*( 1) O 10 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 0.0000 0.0000 0.0512 0.3910 0.0000 0.0000 0.0000 0.0000 0.4226 132. (0.00012) RY*( 2) O 10 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.7707 0.0000 0.0000 0.0000 0.0000 -0.3334 133. (0.00004) RY*( 3) O 10 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 134. (0.00004) RY*( 4) O 10 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 135. (0.00002) RY*( 5) O 10 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 136. (0.00001) RY*( 6) O 10 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 137. (0.00001) RY*( 7) O 10 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00133) RY*( 1) O 11 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 -0.0512 -0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3660 -0.2113 141. (0.00012) RY*( 2) O 11 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0094 0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2887 0.1667 142. (0.00004) RY*( 3) O 11 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 143. (0.00004) RY*( 4) O 11 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 144. (0.00002) RY*( 5) O 11 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 145. (0.00001) RY*( 6) O 11 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 146. (0.00001) RY*( 7) O 11 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 147. (0.00000) RY*( 8) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00133) RY*( 1) O 12 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.3910 0.0000 0.0000 0.0000 0.0000 0.4226 150. (0.00012) RY*( 2) O 12 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 0.0000 0.0000 0.0094 0.7707 0.0000 0.0000 0.0000 0.0000 -0.3334 151. (0.00004) RY*( 3) O 12 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 152. (0.00004) RY*( 4) O 12 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 153. (0.00002) RY*( 5) O 12 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 154. (0.00001) RY*( 6) O 12 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 155. (0.00001) RY*( 7) O 12 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00286) RY*( 1)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0996 0.9950 0.0000 0.0000 159. (0.00286) RY*( 2)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0996 0.9950 160. (0.00261) RY*( 3)Fe 13 s(100.00%) 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 161. (0.00066) RY*( 4)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00066) RY*( 5)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 163. (0.00066) RY*( 6)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (0.00003) RY*( 7)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 165. (0.00003) RY*( 8)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00003) RY*( 9)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.03455) BD*( 1) C 1 - O 10 ( 71.24%) 0.8440* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 168. (0.03455) BD*( 2) C 1 - O 10 ( 71.24%) 0.8440* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 169. (0.00429) BD*( 3) C 1 - O 10 ( 69.35%) 0.8328* C 1 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 30.65%) -0.5536* O 10 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 170. (0.06561) BD*( 1) C 1 -Fe 13 ( 30.52%) 0.5524* C 1 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0002 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5745 -0.0575 171. (0.03455) BD*( 1) C 2 - O 9 ( 71.24%) 0.8440* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 172. (0.03455) BD*( 2) C 2 - O 9 ( 71.24%) 0.8440* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 173. (0.00429) BD*( 3) C 2 - O 9 ( 69.35%) 0.8328* C 2 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 30.65%) -0.5536* O 9 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 174. (0.06561) BD*( 1) C 2 -Fe 13 ( 30.52%) 0.5524* C 2 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 0.2872 0.0288 175. (0.03455) BD*( 1) C 3 - O 8 ( 71.24%) 0.8440* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 176. (0.03455) BD*( 2) C 3 - O 8 ( 71.24%) 0.8440* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 -0.0702 0.0000 0.0000 0.0000 177. (0.00429) BD*( 3) C 3 - O 8 ( 69.35%) 0.8328* C 3 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 30.65%) -0.5536* O 8 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 178. (0.06561) BD*( 1) C 3 -Fe 13 ( 30.52%) 0.5524* C 3 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 0.2872 0.0288 179. (0.03455) BD*( 1) C 4 - O 12 ( 71.24%) 0.8440* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 180. (0.03455) BD*( 2) C 4 - O 12 ( 71.24%) 0.8440* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 181. (0.00429) BD*( 3) C 4 - O 12 ( 69.35%) 0.8328* C 4 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 30.65%) -0.5536* O 12 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 182. (0.06561) BD*( 1) C 4 -Fe 13 ( 30.52%) 0.5524* C 4 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0002 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5745 -0.0575 183. (0.03455) BD*( 1) C 5 - O 7 ( 71.24%) 0.8440* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 184. (0.03455) BD*( 2) C 5 - O 7 ( 71.24%) 0.8440* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 185. (0.00429) BD*( 3) C 5 - O 7 ( 69.35%) 0.8328* C 5 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 30.65%) -0.5536* O 7 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 186. (0.06561) BD*( 1) C 5 -Fe 13 ( 30.52%) 0.5524* C 5 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 0.2872 0.0288 187. (0.03455) BD*( 1) C 6 - O 11 ( 71.24%) 0.8440* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 188. (0.03455) BD*( 2) C 6 - O 11 ( 71.24%) 0.8440* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0702 0.0000 0.0000 0.0000 189. (0.00429) BD*( 3) C 6 - O 11 ( 69.35%) 0.8328* C 6 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 30.65%) -0.5536* O 11 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 190. (0.06561) BD*( 1) C 6 -Fe 13 ( 30.52%) 0.5524* C 6 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 0.2872 0.0288 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 10 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 10 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1) C 2 - O 9 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - O 9 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 2) C 3 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 12 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 12 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 17. BD ( 1) C 5 - O 7 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 2) C 5 - O 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 6 - O 11 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 22. BD ( 2) C 6 - O 11 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) O 7 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1) O 11 -- -- 90.0 180.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) C 1 - O 10 / 50. RY*( 1) C 1 4.39 2.45 0.093 3. BD ( 3) C 1 - O 10 / 51. RY*( 2) C 1 1.49 3.96 0.069 3. BD ( 3) C 1 - O 10 / 59. RY*( 1) C 2 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 60. RY*( 2) C 2 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 / 68. RY*( 1) C 3 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 69. RY*( 2) C 3 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 / 77. RY*( 1) C 4 1.08 2.45 0.046 3. BD ( 3) C 1 - O 10 / 78. RY*( 2) C 4 3.68 3.96 0.108 3. BD ( 3) C 1 - O 10 / 86. RY*( 1) C 5 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 87. RY*( 2) C 5 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 / 95. RY*( 1) C 6 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 96. RY*( 2) C 6 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 /104. RY*( 1) O 7 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /113. RY*( 1) O 8 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /122. RY*( 1) O 9 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /131. RY*( 1) O 10 0.90 4.24 0.055 3. BD ( 3) C 1 - O 10 /132. RY*( 2) O 10 0.70 3.01 0.041 3. BD ( 3) C 1 - O 10 /140. RY*( 1) O 11 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /149. RY*( 1) O 12 1.40 4.24 0.069 3. BD ( 3) C 1 - O 10 /150. RY*( 2) O 12 0.74 3.01 0.042 3. BD ( 3) C 1 - O 10 /159. RY*( 2)Fe 13 1.00 2.60 0.045 3. BD ( 3) C 1 - O 10 /160. RY*( 3)Fe 13 3.53 7.51 0.145 3. BD ( 3) C 1 - O 10 /170. BD*( 1) C 1 -Fe 13 2.04 1.58 0.051 3. BD ( 3) C 1 - O 10 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 3. BD ( 3) C 1 - O 10 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 3. BD ( 3) C 1 - O 10 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 3. BD ( 3) C 1 - O 10 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 4. BD ( 1) C 1 -Fe 13 / 50. RY*( 1) C 1 1.09 1.77 0.040 4. BD ( 1) C 1 -Fe 13 / 51. RY*( 2) C 1 1.39 3.28 0.062 4. BD ( 1) C 1 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 / 77. RY*( 1) C 4 0.93 1.77 0.037 4. BD ( 1) C 1 -Fe 13 / 78. RY*( 2) C 4 1.11 3.28 0.055 4. BD ( 1) C 1 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /131. RY*( 1) O 10 5.00 3.56 0.122 4. BD ( 1) C 1 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /149. RY*( 1) O 12 1.35 3.56 0.063 4. BD ( 1) C 1 -Fe 13 /150. RY*( 2) O 12 0.59 2.32 0.034 4. BD ( 1) C 1 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 4. BD ( 1) C 1 -Fe 13 /169. BD*( 3) C 1 - O 10 1.91 1.35 0.046 4. BD ( 1) C 1 -Fe 13 /170. BD*( 1) C 1 -Fe 13 3.22 0.89 0.048 4. BD ( 1) C 1 -Fe 13 /172. BD*( 2) C 2 - O 9 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 4. BD ( 1) C 1 -Fe 13 /176. BD*( 2) C 3 - O 8 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 4. BD ( 1) C 1 -Fe 13 /182. BD*( 1) C 4 -Fe 13 5.74 0.89 0.064 4. BD ( 1) C 1 -Fe 13 /184. BD*( 2) C 5 - O 7 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 4. BD ( 1) C 1 -Fe 13 /188. BD*( 2) C 6 - O 11 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 7. BD ( 3) C 2 - O 9 / 50. RY*( 1) C 1 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 51. RY*( 2) C 1 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 / 59. RY*( 1) C 2 4.39 2.45 0.093 7. BD ( 3) C 2 - O 9 / 60. RY*( 2) C 2 1.49 3.96 0.069 7. BD ( 3) C 2 - O 9 / 68. RY*( 1) C 3 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 69. RY*( 2) C 3 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 / 77. RY*( 1) C 4 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 78. RY*( 2) C 4 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 / 86. RY*( 1) C 5 1.08 2.45 0.046 7. BD ( 3) C 2 - O 9 / 87. RY*( 2) C 5 3.68 3.96 0.108 7. BD ( 3) C 2 - O 9 / 95. RY*( 1) C 6 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 96. RY*( 2) C 6 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 /104. RY*( 1) O 7 1.40 4.24 0.069 7. BD ( 3) C 2 - O 9 /105. RY*( 2) O 7 0.74 3.01 0.042 7. BD ( 3) C 2 - O 9 /113. RY*( 1) O 8 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /122. RY*( 1) O 9 0.90 4.24 0.055 7. BD ( 3) C 2 - O 9 /123. RY*( 2) O 9 0.70 3.01 0.041 7. BD ( 3) C 2 - O 9 /131. RY*( 1) O 10 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /140. RY*( 1) O 11 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /149. RY*( 1) O 12 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /158. RY*( 1)Fe 13 0.75 2.60 0.039 7. BD ( 3) C 2 - O 9 /160. RY*( 3)Fe 13 3.53 7.51 0.145 7. BD ( 3) C 2 - O 9 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 7. BD ( 3) C 2 - O 9 /174. BD*( 1) C 2 -Fe 13 2.04 1.58 0.051 7. BD ( 3) C 2 - O 9 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 7. BD ( 3) C 2 - O 9 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 7. BD ( 3) C 2 - O 9 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 8. BD ( 1) C 2 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 / 59. RY*( 1) C 2 1.09 1.77 0.040 8. BD ( 1) C 2 -Fe 13 / 60. RY*( 2) C 2 1.39 3.28 0.062 8. BD ( 1) C 2 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 / 86. RY*( 1) C 5 0.93 1.77 0.037 8. BD ( 1) C 2 -Fe 13 / 87. RY*( 2) C 5 1.11 3.28 0.055 8. BD ( 1) C 2 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 /104. RY*( 1) O 7 1.35 3.56 0.063 8. BD ( 1) C 2 -Fe 13 /105. RY*( 2) O 7 0.59 2.32 0.034 8. BD ( 1) C 2 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /122. RY*( 1) O 9 5.00 3.56 0.122 8. BD ( 1) C 2 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 8. BD ( 1) C 2 -Fe 13 /168. BD*( 2) C 1 - O 10 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 8. BD ( 1) C 2 -Fe 13 /173. BD*( 3) C 2 - O 9 1.91 1.35 0.046 8. BD ( 1) C 2 -Fe 13 /174. BD*( 1) C 2 -Fe 13 3.22 0.89 0.048 8. BD ( 1) C 2 -Fe 13 /175. BD*( 1) C 3 - O 8 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 8. BD ( 1) C 2 -Fe 13 /180. BD*( 2) C 4 - O 12 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 8. BD ( 1) C 2 -Fe 13 /186. BD*( 1) C 5 -Fe 13 5.74 0.89 0.064 8. BD ( 1) C 2 -Fe 13 /187. BD*( 1) C 6 - O 11 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 11. BD ( 3) C 3 - O 8 / 50. RY*( 1) C 1 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 51. RY*( 2) C 1 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 59. RY*( 1) C 2 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 60. RY*( 2) C 2 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 68. RY*( 1) C 3 4.39 2.45 0.093 11. BD ( 3) C 3 - O 8 / 69. RY*( 2) C 3 1.49 3.96 0.069 11. BD ( 3) C 3 - O 8 / 77. RY*( 1) C 4 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 78. RY*( 2) C 4 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 86. RY*( 1) C 5 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 87. RY*( 2) C 5 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 95. RY*( 1) C 6 1.08 2.45 0.046 11. BD ( 3) C 3 - O 8 / 96. RY*( 2) C 6 3.68 3.96 0.108 11. BD ( 3) C 3 - O 8 /104. RY*( 1) O 7 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /113. RY*( 1) O 8 0.90 4.24 0.055 11. BD ( 3) C 3 - O 8 /114. RY*( 2) O 8 0.70 3.01 0.041 11. BD ( 3) C 3 - O 8 /122. RY*( 1) O 9 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /131. RY*( 1) O 10 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /140. RY*( 1) O 11 1.40 4.24 0.069 11. BD ( 3) C 3 - O 8 /141. RY*( 2) O 11 0.74 3.01 0.042 11. BD ( 3) C 3 - O 8 /149. RY*( 1) O 12 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /158. RY*( 1)Fe 13 0.75 2.60 0.039 11. BD ( 3) C 3 - O 8 /160. RY*( 3)Fe 13 3.53 7.51 0.145 11. BD ( 3) C 3 - O 8 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 11. BD ( 3) C 3 - O 8 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 11. BD ( 3) C 3 - O 8 /178. BD*( 1) C 3 -Fe 13 2.04 1.58 0.051 11. BD ( 3) C 3 - O 8 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 11. BD ( 3) C 3 - O 8 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 12. BD ( 1) C 3 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 68. RY*( 1) C 3 1.09 1.77 0.040 12. BD ( 1) C 3 -Fe 13 / 69. RY*( 2) C 3 1.39 3.28 0.062 12. BD ( 1) C 3 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 95. RY*( 1) C 6 0.93 1.77 0.037 12. BD ( 1) C 3 -Fe 13 / 96. RY*( 2) C 6 1.11 3.28 0.055 12. BD ( 1) C 3 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /113. RY*( 1) O 8 5.00 3.56 0.122 12. BD ( 1) C 3 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /140. RY*( 1) O 11 1.35 3.56 0.063 12. BD ( 1) C 3 -Fe 13 /141. RY*( 2) O 11 0.59 2.32 0.034 12. BD ( 1) C 3 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 12. BD ( 1) C 3 -Fe 13 /167. BD*( 1) C 1 - O 10 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /171. BD*( 1) C 2 - O 9 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /177. BD*( 3) C 3 - O 8 1.91 1.35 0.046 12. BD ( 1) C 3 -Fe 13 /178. BD*( 1) C 3 -Fe 13 3.22 0.89 0.048 12. BD ( 1) C 3 -Fe 13 /179. BD*( 1) C 4 - O 12 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /183. BD*( 1) C 5 - O 7 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /190. BD*( 1) C 6 -Fe 13 5.74 0.89 0.064 15. BD ( 3) C 4 - O 12 / 50. RY*( 1) C 1 1.08 2.45 0.046 15. BD ( 3) C 4 - O 12 / 51. RY*( 2) C 1 3.68 3.96 0.108 15. BD ( 3) C 4 - O 12 / 59. RY*( 1) C 2 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 60. RY*( 2) C 2 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 / 68. RY*( 1) C 3 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 69. RY*( 2) C 3 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 / 77. RY*( 1) C 4 4.39 2.45 0.093 15. BD ( 3) C 4 - O 12 / 78. RY*( 2) C 4 1.49 3.96 0.069 15. BD ( 3) C 4 - O 12 / 86. RY*( 1) C 5 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 87. RY*( 2) C 5 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 / 95. RY*( 1) C 6 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 96. RY*( 2) C 6 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 /104. RY*( 1) O 7 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /113. RY*( 1) O 8 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /122. RY*( 1) O 9 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /131. RY*( 1) O 10 1.40 4.24 0.069 15. BD ( 3) C 4 - O 12 /132. RY*( 2) O 10 0.74 3.01 0.042 15. BD ( 3) C 4 - O 12 /140. RY*( 1) O 11 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /149. RY*( 1) O 12 0.90 4.24 0.055 15. BD ( 3) C 4 - O 12 /150. RY*( 2) O 12 0.70 3.01 0.041 15. BD ( 3) C 4 - O 12 /159. RY*( 2)Fe 13 1.00 2.60 0.045 15. BD ( 3) C 4 - O 12 /160. RY*( 3)Fe 13 3.53 7.51 0.145 15. BD ( 3) C 4 - O 12 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 15. BD ( 3) C 4 - O 12 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 15. BD ( 3) C 4 - O 12 /182. BD*( 1) C 4 -Fe 13 2.04 1.58 0.051 15. BD ( 3) C 4 - O 12 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 15. BD ( 3) C 4 - O 12 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 16. BD ( 1) C 4 -Fe 13 / 50. RY*( 1) C 1 0.93 1.77 0.037 16. BD ( 1) C 4 -Fe 13 / 51. RY*( 2) C 1 1.11 3.28 0.055 16. BD ( 1) C 4 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 / 77. RY*( 1) C 4 1.09 1.77 0.040 16. BD ( 1) C 4 -Fe 13 / 78. RY*( 2) C 4 1.39 3.28 0.062 16. BD ( 1) C 4 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /131. RY*( 1) O 10 1.35 3.56 0.063 16. BD ( 1) C 4 -Fe 13 /132. RY*( 2) O 10 0.59 2.32 0.034 16. BD ( 1) C 4 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /149. RY*( 1) O 12 5.00 3.56 0.122 16. BD ( 1) C 4 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 16. BD ( 1) C 4 -Fe 13 /170. BD*( 1) C 1 -Fe 13 5.74 0.89 0.064 16. BD ( 1) C 4 -Fe 13 /172. BD*( 2) C 2 - O 9 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 16. BD ( 1) C 4 -Fe 13 /176. BD*( 2) C 3 - O 8 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 16. BD ( 1) C 4 -Fe 13 /181. BD*( 3) C 4 - O 12 1.91 1.35 0.046 16. BD ( 1) C 4 -Fe 13 /182. BD*( 1) C 4 -Fe 13 3.22 0.89 0.048 16. BD ( 1) C 4 -Fe 13 /184. BD*( 2) C 5 - O 7 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 16. BD ( 1) C 4 -Fe 13 /188. BD*( 2) C 6 - O 11 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 19. BD ( 3) C 5 - O 7 / 50. RY*( 1) C 1 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 51. RY*( 2) C 1 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 / 59. RY*( 1) C 2 1.08 2.45 0.046 19. BD ( 3) C 5 - O 7 / 60. RY*( 2) C 2 3.68 3.96 0.108 19. BD ( 3) C 5 - O 7 / 68. RY*( 1) C 3 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 69. RY*( 2) C 3 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 / 77. RY*( 1) C 4 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 78. RY*( 2) C 4 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 / 86. RY*( 1) C 5 4.39 2.45 0.093 19. BD ( 3) C 5 - O 7 / 87. RY*( 2) C 5 1.49 3.96 0.069 19. BD ( 3) C 5 - O 7 / 95. RY*( 1) C 6 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 96. RY*( 2) C 6 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 /104. RY*( 1) O 7 0.90 4.24 0.055 19. BD ( 3) C 5 - O 7 /105. RY*( 2) O 7 0.70 3.01 0.041 19. BD ( 3) C 5 - O 7 /113. RY*( 1) O 8 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /122. RY*( 1) O 9 1.40 4.24 0.069 19. BD ( 3) C 5 - O 7 /123. RY*( 2) O 9 0.74 3.01 0.042 19. BD ( 3) C 5 - O 7 /131. RY*( 1) O 10 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /140. RY*( 1) O 11 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /149. RY*( 1) O 12 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /158. RY*( 1)Fe 13 0.75 2.60 0.039 19. BD ( 3) C 5 - O 7 /160. RY*( 3)Fe 13 3.53 7.51 0.145 19. BD ( 3) C 5 - O 7 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 19. BD ( 3) C 5 - O 7 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 19. BD ( 3) C 5 - O 7 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 19. BD ( 3) C 5 - O 7 /186. BD*( 1) C 5 -Fe 13 2.04 1.58 0.051 19. BD ( 3) C 5 - O 7 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 20. BD ( 1) C 5 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 / 59. RY*( 1) C 2 0.93 1.77 0.037 20. BD ( 1) C 5 -Fe 13 / 60. RY*( 2) C 2 1.11 3.28 0.055 20. BD ( 1) C 5 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 / 86. RY*( 1) C 5 1.09 1.77 0.040 20. BD ( 1) C 5 -Fe 13 / 87. RY*( 2) C 5 1.39 3.28 0.062 20. BD ( 1) C 5 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 /104. RY*( 1) O 7 5.00 3.56 0.122 20. BD ( 1) C 5 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /122. RY*( 1) O 9 1.35 3.56 0.063 20. BD ( 1) C 5 -Fe 13 /123. RY*( 2) O 9 0.59 2.32 0.034 20. BD ( 1) C 5 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 20. BD ( 1) C 5 -Fe 13 /168. BD*( 2) C 1 - O 10 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 20. BD ( 1) C 5 -Fe 13 /174. BD*( 1) C 2 -Fe 13 5.74 0.89 0.064 20. BD ( 1) C 5 -Fe 13 /175. BD*( 1) C 3 - O 8 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 20. BD ( 1) C 5 -Fe 13 /180. BD*( 2) C 4 - O 12 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 20. BD ( 1) C 5 -Fe 13 /185. BD*( 3) C 5 - O 7 1.91 1.35 0.046 20. BD ( 1) C 5 -Fe 13 /186. BD*( 1) C 5 -Fe 13 3.22 0.89 0.048 20. BD ( 1) C 5 -Fe 13 /187. BD*( 1) C 6 - O 11 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 23. BD ( 3) C 6 - O 11 / 50. RY*( 1) C 1 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 51. RY*( 2) C 1 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 59. RY*( 1) C 2 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 60. RY*( 2) C 2 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 68. RY*( 1) C 3 1.08 2.45 0.046 23. BD ( 3) C 6 - O 11 / 69. RY*( 2) C 3 3.68 3.96 0.108 23. BD ( 3) C 6 - O 11 / 77. RY*( 1) C 4 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 78. RY*( 2) C 4 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 86. RY*( 1) C 5 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 87. RY*( 2) C 5 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 95. RY*( 1) C 6 4.39 2.45 0.093 23. BD ( 3) C 6 - O 11 / 96. RY*( 2) C 6 1.49 3.96 0.069 23. BD ( 3) C 6 - O 11 /104. RY*( 1) O 7 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /113. RY*( 1) O 8 1.40 4.24 0.069 23. BD ( 3) C 6 - O 11 /114. RY*( 2) O 8 0.74 3.01 0.042 23. BD ( 3) C 6 - O 11 /122. RY*( 1) O 9 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /131. RY*( 1) O 10 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /140. RY*( 1) O 11 0.90 4.24 0.055 23. BD ( 3) C 6 - O 11 /141. RY*( 2) O 11 0.70 3.01 0.041 23. BD ( 3) C 6 - O 11 /149. RY*( 1) O 12 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /158. RY*( 1)Fe 13 0.75 2.60 0.039 23. BD ( 3) C 6 - O 11 /160. RY*( 3)Fe 13 3.53 7.51 0.145 23. BD ( 3) C 6 - O 11 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /190. BD*( 1) C 6 -Fe 13 2.04 1.58 0.051 24. BD ( 1) C 6 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 68. RY*( 1) C 3 0.93 1.77 0.037 24. BD ( 1) C 6 -Fe 13 / 69. RY*( 2) C 3 1.11 3.28 0.055 24. BD ( 1) C 6 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 95. RY*( 1) C 6 1.09 1.77 0.040 24. BD ( 1) C 6 -Fe 13 / 96. RY*( 2) C 6 1.39 3.28 0.062 24. BD ( 1) C 6 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /113. RY*( 1) O 8 1.35 3.56 0.063 24. BD ( 1) C 6 -Fe 13 /114. RY*( 2) O 8 0.59 2.32 0.034 24. BD ( 1) C 6 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /140. RY*( 1) O 11 5.00 3.56 0.122 24. BD ( 1) C 6 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 24. BD ( 1) C 6 -Fe 13 /167. BD*( 1) C 1 - O 10 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /171. BD*( 1) C 2 - O 9 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /178. BD*( 1) C 3 -Fe 13 5.74 0.89 0.064 24. BD ( 1) C 6 -Fe 13 /179. BD*( 1) C 4 - O 12 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /183. BD*( 1) C 5 - O 7 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /189. BD*( 3) C 6 - O 11 1.91 1.35 0.046 24. BD ( 1) C 6 -Fe 13 /190. BD*( 1) C 6 -Fe 13 3.22 0.89 0.048 25. CR ( 1) C 1 / 50. RY*( 1) C 1 0.50 11.38 0.068 25. CR ( 1) C 1 /132. RY*( 2) O 10 0.60 11.94 0.075 25. CR ( 1) C 1 /170. BD*( 1) C 1 -Fe 13 0.63 10.51 0.074 26. CR ( 1) C 2 / 59. RY*( 1) C 2 0.50 11.38 0.068 26. CR ( 1) C 2 /123. RY*( 2) O 9 0.60 11.94 0.075 26. CR ( 1) C 2 /174. BD*( 1) C 2 -Fe 13 0.63 10.51 0.074 27. CR ( 1) C 3 / 68. RY*( 1) C 3 0.50 11.38 0.068 27. CR ( 1) C 3 /114. RY*( 2) O 8 0.60 11.94 0.075 27. CR ( 1) C 3 /178. BD*( 1) C 3 -Fe 13 0.63 10.51 0.074 28. CR ( 1) C 4 / 77. RY*( 1) C 4 0.50 11.38 0.068 28. CR ( 1) C 4 /150. RY*( 2) O 12 0.60 11.94 0.075 28. CR ( 1) C 4 /182. BD*( 1) C 4 -Fe 13 0.63 10.51 0.074 29. CR ( 1) C 5 / 86. RY*( 1) C 5 0.50 11.38 0.068 29. CR ( 1) C 5 /105. RY*( 2) O 7 0.60 11.94 0.075 29. CR ( 1) C 5 /186. BD*( 1) C 5 -Fe 13 0.63 10.51 0.074 30. CR ( 1) C 6 / 95. RY*( 1) C 6 0.50 11.38 0.068 30. CR ( 1) C 6 /141. RY*( 2) O 11 0.60 11.94 0.075 30. CR ( 1) C 6 /190. BD*( 1) C 6 -Fe 13 0.63 10.51 0.074 31. CR ( 1) O 7 / 86. RY*( 1) C 5 7.90 20.16 0.358 31. CR ( 1) O 7 /186. BD*( 1) C 5 -Fe 13 0.78 19.29 0.112 32. CR ( 1) O 8 / 68. RY*( 1) C 3 7.90 20.16 0.358 32. CR ( 1) O 8 /178. BD*( 1) C 3 -Fe 13 0.78 19.29 0.112 33. CR ( 1) O 9 / 59. RY*( 1) C 2 7.90 20.16 0.358 33. CR ( 1) O 9 /174. BD*( 1) C 2 -Fe 13 0.78 19.29 0.112 34. CR ( 1) O 10 / 50. RY*( 1) C 1 7.90 20.16 0.358 34. CR ( 1) O 10 /170. BD*( 1) C 1 -Fe 13 0.78 19.29 0.112 35. CR ( 1) O 11 / 95. RY*( 1) C 6 7.90 20.16 0.358 35. CR ( 1) O 11 /190. BD*( 1) C 6 -Fe 13 0.78 19.29 0.112 36. CR ( 1) O 12 / 77. RY*( 1) C 4 7.90 20.16 0.358 36. CR ( 1) O 12 /182. BD*( 1) C 4 -Fe 13 0.78 19.29 0.112 37. CR ( 1)Fe 13 / 50. RY*( 1) C 1 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 51. RY*( 2) C 1 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 59. RY*( 1) C 2 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 60. RY*( 2) C 2 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 68. RY*( 1) C 3 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 69. RY*( 2) C 3 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 77. RY*( 1) C 4 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 78. RY*( 2) C 4 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 86. RY*( 1) C 5 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 87. RY*( 2) C 5 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 95. RY*( 1) C 6 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 96. RY*( 2) C 6 1.64 6.15 0.090 37. CR ( 1)Fe 13 /104. RY*( 1) O 7 0.63 6.43 0.057 37. CR ( 1)Fe 13 /113. RY*( 1) O 8 0.63 6.43 0.057 37. CR ( 1)Fe 13 /122. RY*( 1) O 9 0.63 6.43 0.057 37. CR ( 1)Fe 13 /131. RY*( 1) O 10 0.63 6.43 0.057 37. CR ( 1)Fe 13 /140. RY*( 1) O 11 0.63 6.43 0.057 37. CR ( 1)Fe 13 /149. RY*( 1) O 12 0.63 6.43 0.057 37. CR ( 1)Fe 13 /160. RY*( 3)Fe 13 3.25 9.69 0.159 37. CR ( 1)Fe 13 /169. BD*( 3) C 1 - O 10 2.95 4.22 0.100 37. CR ( 1)Fe 13 /173. BD*( 3) C 2 - O 9 2.95 4.22 0.100 37. CR ( 1)Fe 13 /177. BD*( 3) C 3 - O 8 2.95 4.22 0.100 37. CR ( 1)Fe 13 /181. BD*( 3) C 4 - O 12 2.95 4.22 0.100 37. CR ( 1)Fe 13 /185. BD*( 3) C 5 - O 7 2.95 4.22 0.100 37. CR ( 1)Fe 13 /189. BD*( 3) C 6 - O 11 2.95 4.22 0.100 38. CR ( 2)Fe 13 /177. BD*( 3) C 3 - O 8 1.27 3.09 0.056 38. CR ( 2)Fe 13 /189. BD*( 3) C 6 - O 11 1.27 3.09 0.056 39. CR ( 3)Fe 13 /173. BD*( 3) C 2 - O 9 1.27 3.09 0.056 39. CR ( 3)Fe 13 /185. BD*( 3) C 5 - O 7 1.27 3.09 0.056 40. CR ( 4)Fe 13 /169. BD*( 3) C 1 - O 10 1.27 3.09 0.056 40. CR ( 4)Fe 13 /181. BD*( 3) C 4 - O 12 1.27 3.09 0.056 41. LP ( 1) O 7 / 50. RY*( 1) C 1 0.81 1.92 0.035 41. LP ( 1) O 7 / 51. RY*( 2) C 1 1.42 3.43 0.063 41. LP ( 1) O 7 / 59. RY*( 1) C 2 0.90 1.92 0.037 41. LP ( 1) O 7 / 60. RY*( 2) C 2 1.41 3.43 0.062 41. LP ( 1) O 7 / 68. RY*( 1) C 3 0.81 1.92 0.035 41. LP ( 1) O 7 / 69. RY*( 2) C 3 1.42 3.43 0.063 41. LP ( 1) O 7 / 77. RY*( 1) C 4 0.81 1.92 0.035 41. LP ( 1) O 7 / 78. RY*( 2) C 4 1.42 3.43 0.063 41. LP ( 1) O 7 / 86. RY*( 1) C 5 15.23 1.92 0.153 41. LP ( 1) O 7 / 87. RY*( 2) C 5 0.71 3.43 0.044 41. LP ( 1) O 7 / 95. RY*( 1) C 6 0.81 1.92 0.035 41. LP ( 1) O 7 / 96. RY*( 2) C 6 1.42 3.43 0.063 41. LP ( 1) O 7 /104. RY*( 1) O 7 0.60 3.71 0.042 41. LP ( 1) O 7 /113. RY*( 1) O 8 0.97 3.71 0.054 41. LP ( 1) O 7 /122. RY*( 1) O 9 0.98 3.71 0.054 41. LP ( 1) O 7 /131. RY*( 1) O 10 0.97 3.71 0.054 41. LP ( 1) O 7 /140. RY*( 1) O 11 0.97 3.71 0.054 41. LP ( 1) O 7 /149. RY*( 1) O 12 0.97 3.71 0.054 41. LP ( 1) O 7 /160. RY*( 3)Fe 13 2.36 6.97 0.115 41. LP ( 1) O 7 /186. BD*( 1) C 5 -Fe 13 4.07 1.05 0.059 42. LP ( 1) O 8 / 50. RY*( 1) C 1 0.81 1.92 0.035 42. LP ( 1) O 8 / 51. RY*( 2) C 1 1.42 3.43 0.063 42. LP ( 1) O 8 / 59. RY*( 1) C 2 0.81 1.92 0.035 42. LP ( 1) O 8 / 60. RY*( 2) C 2 1.42 3.43 0.063 42. LP ( 1) O 8 / 68. RY*( 1) C 3 15.23 1.92 0.153 42. LP ( 1) O 8 / 69. RY*( 2) C 3 0.71 3.43 0.044 42. LP ( 1) O 8 / 77. RY*( 1) C 4 0.81 1.92 0.035 42. LP ( 1) O 8 / 78. RY*( 2) C 4 1.42 3.43 0.063 42. LP ( 1) O 8 / 86. RY*( 1) C 5 0.81 1.92 0.035 42. LP ( 1) O 8 / 87. RY*( 2) C 5 1.42 3.43 0.063 42. LP ( 1) O 8 / 95. RY*( 1) C 6 0.90 1.92 0.037 42. LP ( 1) O 8 / 96. RY*( 2) C 6 1.41 3.43 0.062 42. LP ( 1) O 8 /104. RY*( 1) O 7 0.97 3.71 0.054 42. LP ( 1) O 8 /113. RY*( 1) O 8 0.60 3.71 0.042 42. LP ( 1) O 8 /122. RY*( 1) O 9 0.97 3.71 0.054 42. LP ( 1) O 8 /131. RY*( 1) O 10 0.97 3.71 0.054 42. LP ( 1) O 8 /140. RY*( 1) O 11 0.98 3.71 0.054 42. LP ( 1) O 8 /149. RY*( 1) O 12 0.97 3.71 0.054 42. LP ( 1) O 8 /160. RY*( 3)Fe 13 2.36 6.97 0.115 42. LP ( 1) O 8 /178. BD*( 1) C 3 -Fe 13 4.07 1.05 0.059 43. LP ( 1) O 9 / 50. RY*( 1) C 1 0.81 1.92 0.035 43. LP ( 1) O 9 / 51. RY*( 2) C 1 1.42 3.43 0.063 43. LP ( 1) O 9 / 59. RY*( 1) C 2 15.23 1.92 0.153 43. LP ( 1) O 9 / 60. RY*( 2) C 2 0.71 3.43 0.044 43. LP ( 1) O 9 / 68. RY*( 1) C 3 0.81 1.92 0.035 43. LP ( 1) O 9 / 69. RY*( 2) C 3 1.42 3.43 0.063 43. LP ( 1) O 9 / 77. RY*( 1) C 4 0.81 1.92 0.035 43. LP ( 1) O 9 / 78. RY*( 2) C 4 1.42 3.43 0.063 43. LP ( 1) O 9 / 86. RY*( 1) C 5 0.90 1.92 0.037 43. LP ( 1) O 9 / 87. RY*( 2) C 5 1.41 3.43 0.062 43. LP ( 1) O 9 / 95. RY*( 1) C 6 0.81 1.92 0.035 43. LP ( 1) O 9 / 96. RY*( 2) C 6 1.42 3.43 0.063 43. LP ( 1) O 9 /104. RY*( 1) O 7 0.98 3.71 0.054 43. LP ( 1) O 9 /113. RY*( 1) O 8 0.97 3.71 0.054 43. LP ( 1) O 9 /122. RY*( 1) O 9 0.60 3.71 0.042 43. LP ( 1) O 9 /131. RY*( 1) O 10 0.97 3.71 0.054 43. LP ( 1) O 9 /140. RY*( 1) O 11 0.97 3.71 0.054 43. LP ( 1) O 9 /149. RY*( 1) O 12 0.97 3.71 0.054 43. LP ( 1) O 9 /160. RY*( 3)Fe 13 2.36 6.97 0.115 43. LP ( 1) O 9 /174. BD*( 1) C 2 -Fe 13 4.07 1.05 0.059 44. LP ( 1) O 10 / 50. RY*( 1) C 1 15.23 1.92 0.153 44. LP ( 1) O 10 / 51. RY*( 2) C 1 0.71 3.43 0.044 44. LP ( 1) O 10 / 59. RY*( 1) C 2 0.81 1.92 0.035 44. LP ( 1) O 10 / 60. RY*( 2) C 2 1.42 3.43 0.063 44. LP ( 1) O 10 / 68. RY*( 1) C 3 0.81 1.92 0.035 44. LP ( 1) O 10 / 69. RY*( 2) C 3 1.42 3.43 0.063 44. LP ( 1) O 10 / 77. RY*( 1) C 4 0.90 1.92 0.037 44. LP ( 1) O 10 / 78. RY*( 2) C 4 1.41 3.43 0.062 44. LP ( 1) O 10 / 86. RY*( 1) C 5 0.81 1.92 0.035 44. LP ( 1) O 10 / 87. RY*( 2) C 5 1.42 3.43 0.063 44. LP ( 1) O 10 / 95. RY*( 1) C 6 0.81 1.92 0.035 44. LP ( 1) O 10 / 96. RY*( 2) C 6 1.42 3.43 0.063 44. LP ( 1) O 10 /104. RY*( 1) O 7 0.97 3.71 0.054 44. LP ( 1) O 10 /113. RY*( 1) O 8 0.97 3.71 0.054 44. LP ( 1) O 10 /122. RY*( 1) O 9 0.97 3.71 0.054 44. LP ( 1) O 10 /131. RY*( 1) O 10 0.60 3.71 0.042 44. LP ( 1) O 10 /140. RY*( 1) O 11 0.97 3.71 0.054 44. LP ( 1) O 10 /149. RY*( 1) O 12 0.98 3.71 0.054 44. LP ( 1) O 10 /160. RY*( 3)Fe 13 2.36 6.97 0.115 44. LP ( 1) O 10 /170. BD*( 1) C 1 -Fe 13 4.07 1.05 0.059 45. LP ( 1) O 11 / 50. RY*( 1) C 1 0.81 1.92 0.035 45. LP ( 1) O 11 / 51. RY*( 2) C 1 1.42 3.43 0.063 45. LP ( 1) O 11 / 59. RY*( 1) C 2 0.81 1.92 0.035 45. LP ( 1) O 11 / 60. RY*( 2) C 2 1.42 3.43 0.063 45. LP ( 1) O 11 / 68. RY*( 1) C 3 0.90 1.92 0.037 45. LP ( 1) O 11 / 69. RY*( 2) C 3 1.41 3.43 0.062 45. LP ( 1) O 11 / 77. RY*( 1) C 4 0.81 1.92 0.035 45. LP ( 1) O 11 / 78. RY*( 2) C 4 1.42 3.43 0.063 45. LP ( 1) O 11 / 86. RY*( 1) C 5 0.81 1.92 0.035 45. LP ( 1) O 11 / 87. RY*( 2) C 5 1.42 3.43 0.063 45. LP ( 1) O 11 / 95. RY*( 1) C 6 15.23 1.92 0.153 45. LP ( 1) O 11 / 96. RY*( 2) C 6 0.71 3.43 0.044 45. LP ( 1) O 11 /104. RY*( 1) O 7 0.97 3.71 0.054 45. LP ( 1) O 11 /113. RY*( 1) O 8 0.98 3.71 0.054 45. LP ( 1) O 11 /122. RY*( 1) O 9 0.97 3.71 0.054 45. LP ( 1) O 11 /131. RY*( 1) O 10 0.97 3.71 0.054 45. LP ( 1) O 11 /140. RY*( 1) O 11 0.60 3.71 0.042 45. LP ( 1) O 11 /149. RY*( 1) O 12 0.97 3.71 0.054 45. LP ( 1) O 11 /160. RY*( 3)Fe 13 2.36 6.97 0.115 45. LP ( 1) O 11 /190. BD*( 1) C 6 -Fe 13 4.07 1.05 0.059 46. LP ( 1) O 12 / 50. RY*( 1) C 1 0.90 1.92 0.037 46. LP ( 1) O 12 / 51. RY*( 2) C 1 1.41 3.43 0.062 46. LP ( 1) O 12 / 59. RY*( 1) C 2 0.81 1.92 0.035 46. LP ( 1) O 12 / 60. RY*( 2) C 2 1.42 3.43 0.063 46. LP ( 1) O 12 / 68. RY*( 1) C 3 0.81 1.92 0.035 46. LP ( 1) O 12 / 69. RY*( 2) C 3 1.42 3.43 0.063 46. LP ( 1) O 12 / 77. RY*( 1) C 4 15.23 1.92 0.153 46. LP ( 1) O 12 / 78. RY*( 2) C 4 0.71 3.43 0.044 46. LP ( 1) O 12 / 86. RY*( 1) C 5 0.81 1.92 0.035 46. LP ( 1) O 12 / 87. RY*( 2) C 5 1.42 3.43 0.063 46. LP ( 1) O 12 / 95. RY*( 1) C 6 0.81 1.92 0.035 46. LP ( 1) O 12 / 96. RY*( 2) C 6 1.42 3.43 0.063 46. LP ( 1) O 12 /104. RY*( 1) O 7 0.97 3.71 0.054 46. LP ( 1) O 12 /113. RY*( 1) O 8 0.97 3.71 0.054 46. LP ( 1) O 12 /122. RY*( 1) O 9 0.97 3.71 0.054 46. LP ( 1) O 12 /131. RY*( 1) O 10 0.98 3.71 0.054 46. LP ( 1) O 12 /140. RY*( 1) O 11 0.97 3.71 0.054 46. LP ( 1) O 12 /149. RY*( 1) O 12 0.60 3.71 0.042 46. LP ( 1) O 12 /160. RY*( 3)Fe 13 2.36 6.97 0.115 46. LP ( 1) O 12 /182. BD*( 1) C 4 -Fe 13 4.07 1.05 0.059 47. LP ( 1)Fe 13 / 61. RY*( 3) C 2 0.97 1.21 0.031 47. LP ( 1)Fe 13 / 70. RY*( 3) C 3 0.97 1.21 0.031 47. LP ( 1)Fe 13 / 88. RY*( 3) C 5 0.97 1.21 0.031 47. LP ( 1)Fe 13 / 97. RY*( 3) C 6 0.97 1.21 0.031 47. LP ( 1)Fe 13 /171. BD*( 1) C 2 - O 9 4.22 0.36 0.036 47. LP ( 1)Fe 13 /175. BD*( 1) C 3 - O 8 4.22 0.36 0.036 47. LP ( 1)Fe 13 /183. BD*( 1) C 5 - O 7 4.22 0.36 0.036 47. LP ( 1)Fe 13 /187. BD*( 1) C 6 - O 11 4.22 0.36 0.036 48. LP ( 2)Fe 13 / 53. RY*( 4) C 1 0.97 1.21 0.031 48. LP ( 2)Fe 13 / 71. RY*( 4) C 3 0.97 1.21 0.031 48. LP ( 2)Fe 13 / 80. RY*( 4) C 4 0.97 1.21 0.031 48. LP ( 2)Fe 13 / 98. RY*( 4) C 6 0.97 1.21 0.031 48. LP ( 2)Fe 13 /167. BD*( 1) C 1 - O 10 4.22 0.36 0.036 48. LP ( 2)Fe 13 /176. BD*( 2) C 3 - O 8 4.22 0.36 0.036 48. LP ( 2)Fe 13 /179. BD*( 1) C 4 - O 12 4.22 0.36 0.036 48. LP ( 2)Fe 13 /188. BD*( 2) C 6 - O 11 4.22 0.36 0.036 49. LP ( 3)Fe 13 / 52. RY*( 3) C 1 0.97 1.21 0.031 49. LP ( 3)Fe 13 / 62. RY*( 4) C 2 0.97 1.21 0.031 49. LP ( 3)Fe 13 / 79. RY*( 3) C 4 0.97 1.21 0.031 49. LP ( 3)Fe 13 / 89. RY*( 4) C 5 0.97 1.21 0.031 49. LP ( 3)Fe 13 /168. BD*( 2) C 1 - O 10 4.22 0.36 0.036 49. LP ( 3)Fe 13 /172. BD*( 2) C 2 - O 9 4.22 0.36 0.036 49. LP ( 3)Fe 13 /180. BD*( 2) C 4 - O 12 4.22 0.36 0.036 49. LP ( 3)Fe 13 /184. BD*( 2) C 5 - O 7 4.22 0.36 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Fe) 1. BD ( 1) C 1 - O 10 1.99730 -0.83502 2. BD ( 2) C 1 - O 10 1.99730 -0.83502 3. BD ( 3) C 1 - O 10 1.99381 -1.63790 50(g),78(r),160(v),170(g) 51(g),149(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),77(r),159(v) 131(g),59(r),68(r),86(r) 95(r),150(r),174(v),178(v) 186(v),190(v),132(g) 4. BD ( 1) C 1 -Fe 13 1.91852 -0.95477 182(g),131(v),160(g),170(g) 174(g),178(g),186(g),190(g) 172(v),176(v),184(v),188(v) 59(v),68(v),86(v),95(v) 169(g),60(v),69(v),87(v) 96(v),51(g),149(r),104(r) 113(r),122(r),140(r),78(v) 50(g),77(v),105(r),114(r) 123(r),141(r),150(r) 5. BD ( 1) C 2 - O 9 1.99730 -0.83502 6. BD ( 2) C 2 - O 9 1.99730 -0.83502 7. BD ( 3) C 2 - O 9 1.99381 -1.63790 59(g),87(r),160(v),174(g) 60(g),104(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),86(r),122(g) 50(r),68(r),77(r),95(r) 158(v),105(r),170(v),178(v) 182(v),190(v),123(g) 8. BD ( 1) C 2 -Fe 13 1.91852 -0.95477 186(g),122(v),160(g),174(g) 170(g),178(g),182(g),190(g) 168(v),175(v),180(v),187(v) 50(v),68(v),77(v),95(v) 173(g),51(v),69(v),78(v) 96(v),60(g),104(r),113(r) 131(r),140(r),149(r),87(v) 59(g),86(v),114(r),132(r) 141(r),150(r),105(r) 9. BD ( 1) C 3 - O 8 1.99730 -0.83502 10. BD ( 2) C 3 - O 8 1.99730 -0.83502 11. BD ( 3) C 3 - O 8 1.99381 -1.63790 68(g),96(r),160(v),178(g) 69(g),140(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),95(r),113(g) 50(r),59(r),77(r),86(r) 158(v),141(r),170(v),174(v) 182(v),186(v),114(g) 12. BD ( 1) C 3 -Fe 13 1.91852 -0.95477 190(g),113(v),160(g),178(g) 170(g),174(g),182(g),186(g) 167(v),171(v),179(v),183(v) 50(v),59(v),77(v),86(v) 177(g),51(v),60(v),78(v) 87(v),69(g),140(r),104(r) 122(r),131(r),149(r),96(v) 68(g),95(v),105(r),123(r) 132(r),150(r),141(r) 13. BD ( 1) C 4 - O 12 1.99730 -0.83502 14. BD ( 2) C 4 - O 12 1.99730 -0.83502 15. BD ( 3) C 4 - O 12 1.99381 -1.63790 77(g),51(r),160(v),182(g) 78(g),131(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),50(r),159(v) 149(g),59(r),68(r),86(r) 95(r),132(r),174(v),178(v) 186(v),190(v),150(g) 16. BD ( 1) C 4 -Fe 13 1.91852 -0.95477 170(g),149(v),160(g),182(g) 174(g),178(g),186(g),190(g) 172(v),176(v),184(v),188(v) 59(v),68(v),86(v),95(v) 181(g),60(v),69(v),87(v) 96(v),78(g),131(r),104(r) 113(r),122(r),140(r),51(v) 77(g),50(v),105(r),114(r) 123(r),141(r),132(r) 17. BD ( 1) C 5 - O 7 1.99730 -0.83502 18. BD ( 2) C 5 - O 7 1.99730 -0.83502 19. BD ( 3) C 5 - O 7 1.99381 -1.63790 86(g),60(r),160(v),186(g) 87(g),122(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),59(r),104(g) 50(r),68(r),77(r),95(r) 158(v),123(r),170(v),178(v) 182(v),190(v),105(g) 20. BD ( 1) C 5 -Fe 13 1.91852 -0.95477 174(g),104(v),160(g),186(g) 170(g),178(g),182(g),190(g) 168(v),175(v),180(v),187(v) 50(v),68(v),77(v),95(v) 185(g),51(v),69(v),78(v) 96(v),87(g),122(r),113(r) 131(r),140(r),149(r),60(v) 86(g),59(v),114(r),132(r) 141(r),150(r),123(r) 21. BD ( 1) C 6 - O 11 1.99730 -0.83502 22. BD ( 2) C 6 - O 11 1.99730 -0.83502 23. BD ( 3) C 6 - O 11 1.99381 -1.63790 95(g),69(r),160(v),190(g) 96(g),113(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),68(r),140(g) 50(r),59(r),77(r),86(r) 158(v),114(r),170(v),174(v) 182(v),186(v),141(g) 24. BD ( 1) C 6 -Fe 13 1.91852 -0.95477 178(g),140(v),160(g),190(g) 170(g),174(g),182(g),186(g) 167(v),171(v),179(v),183(v) 50(v),59(v),77(v),86(v) 189(g),51(v),60(v),78(v) 87(v),96(g),113(r),104(r) 122(r),131(r),149(r),69(v) 95(g),68(v),105(r),123(r) 132(r),150(r),114(r) 25. CR ( 1) C 1 1.99894 -10.56952 170(g),132(v),50(g) 26. CR ( 1) C 2 1.99894 -10.56952 174(g),123(v),59(g) 27. CR ( 1) C 3 1.99894 -10.56952 178(g),114(v),68(g) 28. CR ( 1) C 4 1.99894 -10.56952 182(g),150(v),77(g) 29. CR ( 1) C 5 1.99894 -10.56952 186(g),105(v),86(g) 30. CR ( 1) C 6 1.99894 -10.56952 190(g),141(v),95(g) 31. CR ( 1) O 7 1.99965 -19.34664 86(v),186(v) 32. CR ( 1) O 8 1.99965 -19.34664 68(v),178(v) 33. CR ( 1) O 9 1.99965 -19.34664 59(v),174(v) 34. CR ( 1) O 10 1.99965 -19.34664 50(v),170(v) 35. CR ( 1) O 11 1.99965 -19.34664 95(v),190(v) 36. CR ( 1) O 12 1.99965 -19.34664 77(v),182(v) 37. CR ( 1)Fe 13 1.99034 -3.82419 160(g),169(v),173(v),177(v) 181(v),185(v),189(v),50(v) 59(v),68(v),77(v),86(v) 95(v),51(v),60(v),69(v) 78(v),87(v),96(v),104(r) 113(r),122(r),131(r),140(r) 149(r) 38. CR ( 2)Fe 13 1.99748 -2.69570 177(v),189(v) 39. CR ( 3)Fe 13 1.99748 -2.69570 173(v),185(v) 40. CR ( 4)Fe 13 1.99748 -2.69570 169(v),181(v) 41. LP ( 1) O 7 1.98067 -1.10712 86(v),186(v),160(r),51(r) 69(r),78(r),96(r),60(r) 122(r),113(r),131(r),140(r) 149(r),59(r),50(r),68(r) 77(r),95(r),87(v),104(g) 42. LP ( 1) O 8 1.98067 -1.10712 68(v),178(v),160(r),51(r) 60(r),78(r),87(r),96(r) 140(r),104(r),122(r),131(r) 149(r),95(r),50(r),59(r) 77(r),86(r),69(v),113(g) 43. LP ( 1) O 9 1.98067 -1.10712 59(v),174(v),160(r),51(r) 69(r),78(r),96(r),87(r) 104(r),113(r),131(r),140(r) 149(r),86(r),50(r),68(r) 77(r),95(r),60(v),122(g) 44. LP ( 1) O 10 1.98067 -1.10712 50(v),170(v),160(r),60(r) 69(r),87(r),96(r),78(r) 149(r),104(r),113(r),122(r) 140(r),77(r),59(r),68(r) 86(r),95(r),51(v),131(g) 45. LP ( 1) O 11 1.98067 -1.10712 95(v),190(v),160(r),51(r) 60(r),78(r),87(r),69(r) 113(r),104(r),122(r),131(r) 149(r),68(r),50(r),59(r) 77(r),86(r),96(v),140(g) 46. LP ( 1) O 12 1.98067 -1.10712 77(v),182(v),160(r),60(r) 69(r),87(r),96(r),51(r) 131(r),104(r),113(r),122(r) 140(r),50(r),59(r),68(r) 86(r),95(r),78(v),149(g) 47. LP ( 1)Fe 13 1.90762 -0.71173 171(v),175(v),183(v),187(v) 61(v),70(v),88(v),97(v) 48. LP ( 2)Fe 13 1.90762 -0.71173 167(v),176(v),179(v),188(v) 53(v),71(v),80(v),98(v) 49. LP ( 3)Fe 13 1.90762 -0.71173 168(v),172(v),180(v),184(v) 52(v),62(v),79(v),89(v) 50. RY*( 1) C 1 0.01466 0.81245 51. RY*( 2) C 1 0.00211 2.32130 52. RY*( 3) C 1 0.00140 0.50038 53. RY*( 4) C 1 0.00140 0.50038 54. RY*( 5) C 1 0.00042 1.77515 55. RY*( 6) C 1 0.00042 1.77515 56. RY*( 7) C 1 0.00010 2.31880 57. RY*( 8) C 1 0.00002 1.37732 58. RY*( 9) C 1 0.00001 1.33081 59. RY*( 1) C 2 0.01466 0.81245 60. RY*( 2) C 2 0.00211 2.32130 61. RY*( 3) C 2 0.00140 0.50038 62. RY*( 4) C 2 0.00140 0.50038 63. RY*( 5) C 2 0.00042 1.77515 64. RY*( 6) C 2 0.00042 1.77515 65. RY*( 7) C 2 0.00010 2.31880 66. RY*( 8) C 2 0.00002 1.37732 67. RY*( 9) C 2 0.00001 1.33081 68. RY*( 1) C 3 0.01466 0.81245 69. RY*( 2) C 3 0.00211 2.32130 70. RY*( 3) C 3 0.00140 0.50038 71. RY*( 4) C 3 0.00140 0.50038 72. RY*( 5) C 3 0.00042 1.77515 73. RY*( 6) C 3 0.00042 1.77515 74. RY*( 7) C 3 0.00010 2.31880 75. RY*( 8) C 3 0.00002 1.37732 76. RY*( 9) C 3 0.00001 1.33081 77. RY*( 1) C 4 0.01466 0.81245 78. RY*( 2) C 4 0.00211 2.32130 79. RY*( 3) C 4 0.00140 0.50038 80. RY*( 4) C 4 0.00140 0.50038 81. RY*( 5) C 4 0.00042 1.77515 82. RY*( 6) C 4 0.00042 1.77515 83. RY*( 7) C 4 0.00010 2.31880 84. RY*( 8) C 4 0.00002 1.37732 85. RY*( 9) C 4 0.00001 1.33081 86. RY*( 1) C 5 0.01466 0.81245 87. RY*( 2) C 5 0.00211 2.32130 88. RY*( 3) C 5 0.00140 0.50038 89. RY*( 4) C 5 0.00140 0.50038 90. RY*( 5) C 5 0.00042 1.77515 91. RY*( 6) C 5 0.00042 1.77515 92. RY*( 7) C 5 0.00010 2.31880 93. RY*( 8) C 5 0.00002 1.37732 94. RY*( 9) C 5 0.00001 1.33081 95. RY*( 1) C 6 0.01466 0.81245 96. RY*( 2) C 6 0.00211 2.32130 97. RY*( 3) C 6 0.00140 0.50038 98. RY*( 4) C 6 0.00140 0.50038 99. RY*( 5) C 6 0.00042 1.77515 100. RY*( 6) C 6 0.00042 1.77515 101. RY*( 7) C 6 0.00010 2.31880 102. RY*( 8) C 6 0.00002 1.37732 103. RY*( 9) C 6 0.00001 1.33081 104. RY*( 1) O 7 0.00133 2.60701 105. RY*( 2) O 7 0.00012 1.36805 106. RY*( 3) O 7 0.00004 0.87540 107. RY*( 4) O 7 0.00004 0.87540 108. RY*( 5) O 7 0.00002 2.26730 109. RY*( 6) O 7 0.00001 1.26647 110. RY*( 7) O 7 0.00001 1.26647 111. RY*( 8) O 7 0.00000 1.35271 112. RY*( 9) O 7 0.00000 1.35317 113. RY*( 1) O 8 0.00133 2.60701 114. RY*( 2) O 8 0.00012 1.36805 115. RY*( 3) O 8 0.00004 0.87540 116. RY*( 4) O 8 0.00004 0.87540 117. RY*( 5) O 8 0.00002 2.26730 118. RY*( 6) O 8 0.00001 1.26647 119. RY*( 7) O 8 0.00001 1.26647 120. RY*( 8) O 8 0.00000 1.35271 121. RY*( 9) O 8 0.00000 1.35317 122. RY*( 1) O 9 0.00133 2.60701 123. RY*( 2) O 9 0.00012 1.36805 124. RY*( 3) O 9 0.00004 0.87540 125. RY*( 4) O 9 0.00004 0.87540 126. RY*( 5) O 9 0.00002 2.26730 127. RY*( 6) O 9 0.00001 1.26647 128. RY*( 7) O 9 0.00001 1.26647 129. RY*( 8) O 9 0.00000 1.35271 130. RY*( 9) O 9 0.00000 1.35317 131. RY*( 1) O 10 0.00133 2.60701 132. RY*( 2) O 10 0.00012 1.36805 133. RY*( 3) O 10 0.00004 0.87540 134. RY*( 4) O 10 0.00004 0.87540 135. RY*( 5) O 10 0.00002 2.26730 136. RY*( 6) O 10 0.00001 1.26647 137. RY*( 7) O 10 0.00001 1.26647 138. RY*( 8) O 10 0.00000 1.35317 139. RY*( 9) O 10 0.00000 1.35271 140. RY*( 1) O 11 0.00133 2.60701 141. RY*( 2) O 11 0.00012 1.36805 142. RY*( 3) O 11 0.00004 0.87540 143. RY*( 4) O 11 0.00004 0.87540 144. RY*( 5) O 11 0.00002 2.26730 145. RY*( 6) O 11 0.00001 1.26647 146. RY*( 7) O 11 0.00001 1.26647 147. RY*( 8) O 11 0.00000 1.35271 148. RY*( 9) O 11 0.00000 1.35317 149. RY*( 1) O 12 0.00133 2.60701 150. RY*( 2) O 12 0.00012 1.36805 151. RY*( 3) O 12 0.00004 0.87540 152. RY*( 4) O 12 0.00004 0.87540 153. RY*( 5) O 12 0.00002 2.26730 154. RY*( 6) O 12 0.00001 1.26647 155. RY*( 7) O 12 0.00001 1.26647 156. RY*( 8) O 12 0.00000 1.35317 157. RY*( 9) O 12 0.00000 1.35271 158. RY*( 1)Fe 13 0.00286 0.96042 159. RY*( 2)Fe 13 0.00286 0.96042 160. RY*( 3)Fe 13 0.00261 5.86787 161. RY*( 4)Fe 13 0.00066 0.28870 162. RY*( 5)Fe 13 0.00066 0.28870 163. RY*( 6)Fe 13 0.00066 0.28870 164. RY*( 7)Fe 13 0.00003 0.34735 165. RY*( 8)Fe 13 0.00003 0.34735 166. RY*( 9)Fe 13 0.00003 0.34735 167. BD*( 1) C 1 - O 10 0.03455 -0.34735 168. BD*( 2) C 1 - O 10 0.03455 -0.34735 169. BD*( 3) C 1 - O 10 0.00429 0.39755 170. BD*( 1) C 1 -Fe 13 0.06561 -0.06144 171. BD*( 1) C 2 - O 9 0.03455 -0.34735 172. BD*( 2) C 2 - O 9 0.03455 -0.34735 173. BD*( 3) C 2 - O 9 0.00429 0.39755 174. BD*( 1) C 2 -Fe 13 0.06561 -0.06144 175. BD*( 1) C 3 - O 8 0.03455 -0.34735 176. BD*( 2) C 3 - O 8 0.03455 -0.34735 177. BD*( 3) C 3 - O 8 0.00429 0.39755 178. BD*( 1) C 3 -Fe 13 0.06561 -0.06144 179. BD*( 1) C 4 - O 12 0.03455 -0.34735 180. BD*( 2) C 4 - O 12 0.03455 -0.34735 181. BD*( 3) C 4 - O 12 0.00429 0.39755 182. BD*( 1) C 4 -Fe 13 0.06561 -0.06144 183. BD*( 1) C 5 - O 7 0.03455 -0.34735 184. BD*( 2) C 5 - O 7 0.03455 -0.34735 185. BD*( 3) C 5 - O 7 0.00429 0.39755 186. BD*( 1) C 5 -Fe 13 0.06561 -0.06144 187. BD*( 1) C 6 - O 11 0.03455 -0.34735 188. BD*( 2) C 6 - O 11 0.03455 -0.34735 189. BD*( 3) C 6 - O 11 0.00429 0.39755 190. BD*( 1) C 6 -Fe 13 0.06561 -0.06144 ------------------------------- Total Lewis 107.02286 ( 99.0952%) Valence non-Lewis 0.83402 ( 0.7722%) Rydberg non-Lewis 0.14312 ( 0.1325%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 2.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-033|FOpt|RB3LYP|Gen|C6Fe1O6(2+)|VG3217 |17-May-2019|0||# opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read||Title Card Required||2,1|C,0.,0.,1.9421264107|C,0.,1.942 1264107,0.|C,1.9421264107,0.,0.|C,0.,0.,-1.9421264107|C,0.,-1.94212641 07,0.|C,-1.9421264107,0.,0.|O,0.,-3.0675836467,0.|O,3.0675836467,0.,0. |O,0.,3.0675836467,0.|O,0.,0.,3.0675836467|O,-3.0675836467,0.,0.|O,0., 0.,-3.0675836467|Fe,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF= -802.7495613|RMSD=1.152e-009|RMSF=5.135e-006|Dipole=0.,0.,0.|Quadrupol e=0.,0.,0.,0.,0.,0.|PG=OH [O(Fe1),3C4(O1C1.C1O1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 11:15:39 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_opt_freq.chk" ------------------- Title Card Required ------------------- Charge = 2 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,1.9421264107 C,0,0.,1.9421264107,0. C,0,1.9421264107,0.,0. C,0,0.,0.,-1.9421264107 C,0,0.,-1.9421264107,0. C,0,-1.9421264107,0.,0. O,0,0.,-3.0675836467,0. O,0,3.0675836467,0.,0. O,0,0.,3.0675836467,0. O,0,0.,0.,3.0675836467 O,0,-3.0675836467,0.,0. O,0,0.,0.,-3.0675836467 Fe,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1255 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.9421 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.1255 calculate D2E/DX2 analytically ! ! R4 R(2,13) 1.9421 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.1255 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.9421 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.1255 calculate D2E/DX2 analytically ! ! R8 R(4,13) 1.9421 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1255 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.9421 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.1255 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.9421 calculate D2E/DX2 analytically ! ! A1 A(1,13,2) 90.0 calculate D2E/DX2 analytically ! ! A2 A(1,13,3) 90.0 calculate D2E/DX2 analytically ! ! A3 A(1,13,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(1,13,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(2,13,3) 90.0 calculate D2E/DX2 analytically ! ! A6 A(2,13,4) 90.0 calculate D2E/DX2 analytically ! ! A7 A(2,13,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(3,13,4) 90.0 calculate D2E/DX2 analytically ! ! A9 A(3,13,5) 90.0 calculate D2E/DX2 analytically ! ! A10 A(4,13,5) 90.0 calculate D2E/DX2 analytically ! ! A11 A(4,13,6) 90.0 calculate D2E/DX2 analytically ! ! A12 A(5,13,6) 90.0 calculate D2E/DX2 analytically ! ! A13 L(10,1,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(9,2,13,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(8,3,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(12,4,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(7,5,13,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(11,6,13,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,13,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(2,13,5,1,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(3,13,6,1,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(10,1,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(9,2,13,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(8,3,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(12,4,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(7,5,13,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(11,6,13,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,13,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(2,13,5,1,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(3,13,6,1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,13,3,2) -90.0 calculate D2E/DX2 analytically ! ! D2 D(1,13,6,2) 90.0 calculate D2E/DX2 analytically ! ! D3 D(1,13,5,3) -90.0 calculate D2E/DX2 analytically ! ! D4 D(1,13,6,5) -90.0 calculate D2E/DX2 analytically ! ! D5 D(2,13,4,3) 90.0 calculate D2E/DX2 analytically ! ! D6 D(2,13,6,4) 90.0 calculate D2E/DX2 analytically ! ! D7 D(3,13,5,4) -90.0 calculate D2E/DX2 analytically ! ! D8 D(4,13,6,5) 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 6 0 0.000000 0.000000 1.942126 2 6 0 0.000000 1.942126 0.000000 3 6 0 1.942126 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.942126 5 6 0 0.000000 -1.942126 0.000000 6 6 0 -1.942126 0.000000 0.000000 7 8 0 0.000000 -3.067584 0.000000 8 8 0 3.067584 0.000000 0.000000 9 8 0 0.000000 3.067584 0.000000 10 8 0 0.000000 0.000000 3.067584 11 8 0 -3.067584 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.067584 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746582 0.000000 3 C 2.746582 2.746582 0.000000 4 C 3.884253 2.746582 2.746582 0.000000 5 C 2.746582 3.884253 2.746582 2.746582 0.000000 6 C 2.746582 2.746582 3.884253 2.746582 2.746582 7 O 3.630692 5.009710 3.630692 3.630692 1.125457 8 O 3.630692 3.630692 1.125457 3.630692 3.630692 9 O 3.630692 1.125457 3.630692 3.630692 5.009710 10 O 1.125457 3.630692 3.630692 5.009710 3.630692 11 O 3.630692 3.630692 5.009710 3.630692 3.630692 12 O 5.009710 3.630692 3.630692 1.125457 3.630692 13 Fe 1.942126 1.942126 1.942126 1.942126 1.942126 6 7 8 9 10 6 C 0.000000 7 O 3.630692 0.000000 8 O 5.009710 4.338218 0.000000 9 O 3.630692 6.135167 4.338218 0.000000 10 O 3.630692 4.338218 4.338218 4.338218 0.000000 11 O 1.125457 4.338218 6.135167 4.338218 4.338218 12 O 3.630692 4.338218 4.338218 4.338218 6.135167 13 Fe 1.942126 3.067584 3.067584 3.067584 3.067584 11 12 13 11 O 0.000000 12 O 4.338218 0.000000 13 Fe 3.067584 3.067584 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 6 0 0.000000 0.000000 1.942126 2 6 0 0.000000 1.942126 0.000000 3 6 0 1.942126 0.000000 0.000000 4 6 0 0.000000 0.000000 -1.942126 5 6 0 0.000000 -1.942126 0.000000 6 6 0 -1.942126 0.000000 0.000000 7 8 0 0.000000 -3.067584 0.000000 8 8 0 3.067584 0.000000 0.000000 9 8 0 0.000000 3.067584 0.000000 10 8 0 0.000000 0.000000 3.067584 11 8 0 -3.067584 0.000000 0.000000 12 8 0 0.000000 0.000000 -3.067584 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6453552 0.6453552 0.6453552 Basis read from chk: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\ Part 2\Fe_sym_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 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 **** 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 0.3047524880D+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 **** 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 0.3047524880D+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 **** 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 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 0.5484671660D+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 **** 13 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 **** 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 831.3577616737 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: "\\icnas2.cc.ic.ac.uk\vg3217\Desktop\2ndyear_inorg_complab\Part 2\Fe_sym_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) = -802.749561284 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 0.13108831D+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 3.30D+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= 2.67D+01 1.66D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.06D+00 4.37D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 6.37D-01 2.00D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 1.53D-01 1.33D-01. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 3.18D-02 5.58D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.04D-03 1.33D-02. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.69D-05 9.58D-04. 9 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 4.88D-07 1.15D-04. 7 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 8.62D-09 2.90D-05. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 5.73D-11 2.42D-06. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 2.07D-13 8.25D-08. 1 vectors produced by pass 12 Test12= 5.76D-14 8.33D-09 XBig12= 2.66D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 117 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 -- -19.63229 -19.63229 -19.63222 -19.63222 -19.63222 Alpha occ. eigenvalues -- -19.63220 -10.70101 -10.70101 -10.70101 -10.70101 Alpha occ. eigenvalues -- -10.70101 -10.70095 -3.94544 -2.72075 -2.72075 Alpha occ. eigenvalues -- -2.72075 -1.53557 -1.53472 -1.53472 -1.53472 Alpha occ. eigenvalues -- -1.53443 -1.53443 -1.00187 -0.93665 -0.93665 Alpha occ. eigenvalues -- -0.93665 -0.93143 -0.93143 -0.87889 -0.85584 Alpha occ. eigenvalues -- -0.85584 -0.85584 -0.85406 -0.85406 -0.85406 Alpha occ. eigenvalues -- -0.83877 -0.83877 -0.83514 -0.83514 -0.83514 Alpha occ. eigenvalues -- -0.82876 -0.82876 -0.82876 -0.80218 -0.80218 Alpha occ. eigenvalues -- -0.80218 -0.71607 -0.71607 -0.71607 Alpha virt. eigenvalues -- -0.45188 -0.45188 -0.42805 -0.42805 -0.42805 Alpha virt. eigenvalues -- -0.41210 -0.41210 -0.41210 -0.38887 -0.38887 Alpha virt. eigenvalues -- -0.38887 -0.34291 -0.34291 -0.34291 -0.28398 Alpha virt. eigenvalues -- -0.23595 -0.23595 -0.23595 -0.06434 -0.06434 Alpha virt. eigenvalues -- -0.06434 -0.03186 -0.00586 -0.00586 0.05125 Alpha virt. eigenvalues -- 0.05125 0.05125 0.10107 0.10107 0.10107 Alpha virt. eigenvalues -- 0.22397 0.22397 0.22397 0.26462 0.30147 Alpha virt. eigenvalues -- 0.30147 0.30570 0.30570 0.30570 0.35419 Alpha virt. eigenvalues -- 0.35419 0.35419 0.36912 0.36912 0.36912 Alpha virt. eigenvalues -- 0.43599 0.43599 0.43599 0.46994 0.48223 Alpha virt. eigenvalues -- 0.48223 0.54136 0.54136 0.54136 0.60045 Alpha virt. eigenvalues -- 0.62621 0.62621 0.62621 0.64282 0.64282 Alpha virt. eigenvalues -- 0.64282 0.64701 0.64701 0.74305 0.74305 Alpha virt. eigenvalues -- 0.74305 0.79340 0.79340 0.79340 0.79841 Alpha virt. eigenvalues -- 0.79841 0.79841 1.07250 1.07250 1.07514 Alpha virt. eigenvalues -- 1.09205 1.09752 1.09752 1.09879 1.09879 Alpha virt. eigenvalues -- 1.09879 1.10394 1.13589 1.13589 1.13589 Alpha virt. eigenvalues -- 1.14923 1.14923 1.14923 1.17713 1.17713 Alpha virt. eigenvalues -- 1.17713 1.18015 1.18015 1.20845 1.20845 Alpha virt. eigenvalues -- 1.20845 1.40034 1.40034 1.40034 1.44306 Alpha virt. eigenvalues -- 1.44306 1.44306 1.45174 1.45174 1.57481 Alpha virt. eigenvalues -- 1.57985 1.57985 1.58613 1.59580 1.59580 Alpha virt. eigenvalues -- 1.59580 1.59873 1.59873 1.59873 1.67415 Alpha virt. eigenvalues -- 1.67415 2.08700 2.08700 2.08700 2.15556 Alpha virt. eigenvalues -- 2.23729 2.23729 2.23729 2.24845 2.24845 Alpha virt. eigenvalues -- 2.24845 2.26117 2.26117 2.26117 2.37115 Alpha virt. eigenvalues -- 2.37115 2.37115 2.53733 2.53733 2.67160 Alpha virt. eigenvalues -- 2.70934 2.70934 2.70934 2.76137 2.76137 Alpha virt. eigenvalues -- 33.22615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.693595 -0.008266 -0.008266 -0.018886 -0.008266 -0.008266 2 C -0.008266 4.693595 -0.008266 -0.008266 -0.018886 -0.008266 3 C -0.008266 -0.008266 4.693595 -0.008266 -0.008266 -0.018886 4 C -0.018886 -0.008266 -0.008266 4.693595 -0.008266 -0.008266 5 C -0.008266 -0.018886 -0.008266 -0.008266 4.693595 -0.008266 6 C -0.008266 -0.008266 -0.018886 -0.008266 -0.008266 4.693595 7 O -0.000689 -0.000009 -0.000689 -0.000689 0.671208 -0.000689 8 O -0.000689 -0.000689 0.671208 -0.000689 -0.000689 -0.000009 9 O -0.000689 0.671208 -0.000689 -0.000689 -0.000009 -0.000689 10 O 0.671208 -0.000689 -0.000689 -0.000009 -0.000689 -0.000689 11 O -0.000689 -0.000689 -0.000009 -0.000689 -0.000689 0.671208 12 O -0.000009 -0.000689 -0.000689 0.671208 -0.000689 -0.000689 13 Fe 0.227008 0.227008 0.227008 0.227008 0.227008 0.227008 7 8 9 10 11 12 1 C -0.000689 -0.000689 -0.000689 0.671208 -0.000689 -0.000009 2 C -0.000009 -0.000689 0.671208 -0.000689 -0.000689 -0.000689 3 C -0.000689 0.671208 -0.000689 -0.000689 -0.000009 -0.000689 4 C -0.000689 -0.000689 -0.000689 -0.000009 -0.000689 0.671208 5 C 0.671208 -0.000689 -0.000009 -0.000689 -0.000689 -0.000689 6 C -0.000689 -0.000009 -0.000689 -0.000689 0.671208 -0.000689 7 O 7.368000 -0.000002 0.000000 -0.000002 -0.000002 -0.000002 8 O -0.000002 7.368000 -0.000002 -0.000002 0.000000 -0.000002 9 O 0.000000 -0.000002 7.368000 -0.000002 -0.000002 -0.000002 10 O -0.000002 -0.000002 -0.000002 7.368000 -0.000002 0.000000 11 O -0.000002 0.000000 -0.000002 -0.000002 7.368000 -0.000002 12 O -0.000002 -0.000002 -0.000002 0.000000 -0.000002 7.368000 13 Fe 0.012925 0.012925 0.012925 0.012925 0.012925 0.012925 13 1 C 0.227008 2 C 0.227008 3 C 0.227008 4 C 0.227008 5 C 0.227008 6 C 0.227008 7 O 0.012925 8 O 0.012925 9 O 0.012925 10 O 0.012925 11 O 0.012925 12 O 0.012925 13 Fe 15.041687 Mulliken charges: 1 1 C 0.462906 2 C 0.462906 3 C 0.462906 4 C 0.462906 5 C 0.462906 6 C 0.462906 7 O -0.049358 8 O -0.049358 9 O -0.049358 10 O -0.049358 11 O -0.049358 12 O -0.049358 13 Fe -0.481285 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.462906 2 C 0.462906 3 C 0.462906 4 C 0.462906 5 C 0.462906 6 C 0.462906 7 O -0.049358 8 O -0.049358 9 O -0.049358 10 O -0.049358 11 O -0.049358 12 O -0.049358 13 Fe -0.481285 APT charges: 1 1 C 0.705911 2 C 0.705911 3 C 0.705911 4 C 0.705911 5 C 0.705911 6 C 0.705911 7 O -0.227502 8 O -0.227502 9 O -0.227502 10 O -0.227502 11 O -0.227502 12 O -0.227502 13 Fe -0.870457 Sum of APT charges = 2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.705911 2 C 0.705911 3 C 0.705911 4 C 0.705911 5 C 0.705911 6 C 0.705911 7 O -0.227502 8 O -0.227502 9 O -0.227502 10 O -0.227502 11 O -0.227502 12 O -0.227502 13 Fe -0.870457 Electronic spatial extent (au): = 2215.5141 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= -52.7344 YY= -52.7344 ZZ= -52.7344 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= -709.3462 YYYY= -709.3462 ZZZZ= -709.3462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -260.2849 XXZZ= -260.2849 YYZZ= -260.2849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.313577616737D+02 E-N=-3.504238941696D+03 KE= 7.441866874252D+02 Symmetry AG KE= 3.223207914852D+02 Symmetry B1G KE= 2.001578657347D+01 Symmetry B2G KE= 2.001578657347D+01 Symmetry B3G KE= 2.001578657347D+01 Symmetry AU KE= 8.871414401572D-33 Symmetry B1U KE= 1.206061787399D+02 Symmetry B2U KE= 1.206061787399D+02 Symmetry B3U KE= 1.206061787399D+02 Exact polarizability: 81.536 0.000 81.536 0.000 0.000 81.536 Approx polarizability: 131.590 0.000 131.590 0.000 0.000 131.590 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 109114 in NPA, 145161 in NBO ( 805305341 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99894 -10.56966 2 C 1 S Val( 2S) 1.11381 -0.68231 3 C 1 S Ryd( 3S) 0.01897 1.27113 4 C 1 px Val( 2p) 0.59776 -0.49749 5 C 1 px Ryd( 3p) 0.00127 0.29588 6 C 1 py Val( 2p) 0.59776 -0.49749 7 C 1 py Ryd( 3p) 0.00127 0.29588 8 C 1 pz Val( 2p) 0.82930 -0.34864 9 C 1 pz Ryd( 3p) 0.02071 1.92479 10 C 1 dxy Ryd( 3d) 0.00001 1.33081 11 C 1 dxz Ryd( 3d) 0.00188 1.98826 12 C 1 dyz Ryd( 3d) 0.00188 1.98826 13 C 1 dx2y2 Ryd( 3d) 0.00002 1.37732 14 C 1 dz2 Ryd( 3d) 0.00118 2.33689 15 C 2 S Cor( 1S) 1.99894 -10.56966 16 C 2 S Val( 2S) 1.11381 -0.68231 17 C 2 S Ryd( 3S) 0.01897 1.27113 18 C 2 px Val( 2p) 0.59776 -0.49749 19 C 2 px Ryd( 3p) 0.00127 0.29588 20 C 2 py Val( 2p) 0.82930 -0.34864 21 C 2 py Ryd( 3p) 0.02071 1.92479 22 C 2 pz Val( 2p) 0.59776 -0.49749 23 C 2 pz Ryd( 3p) 0.00127 0.29588 24 C 2 dxy Ryd( 3d) 0.00188 1.98826 25 C 2 dxz Ryd( 3d) 0.00001 1.33081 26 C 2 dyz Ryd( 3d) 0.00188 1.98826 27 C 2 dx2y2 Ryd( 3d) 0.00089 2.09699 28 C 2 dz2 Ryd( 3d) 0.00031 1.61721 29 C 3 S Cor( 1S) 1.99894 -10.56966 30 C 3 S Val( 2S) 1.11381 -0.68231 31 C 3 S Ryd( 3S) 0.01897 1.27113 32 C 3 px Val( 2p) 0.82930 -0.34864 33 C 3 px Ryd( 3p) 0.02071 1.92479 34 C 3 py Val( 2p) 0.59776 -0.49749 35 C 3 py Ryd( 3p) 0.00127 0.29588 36 C 3 pz Val( 2p) 0.59776 -0.49749 37 C 3 pz Ryd( 3p) 0.00127 0.29588 38 C 3 dxy Ryd( 3d) 0.00188 1.98826 39 C 3 dxz Ryd( 3d) 0.00188 1.98826 40 C 3 dyz Ryd( 3d) 0.00001 1.33081 41 C 3 dx2y2 Ryd( 3d) 0.00089 2.09699 42 C 3 dz2 Ryd( 3d) 0.00031 1.61721 43 C 4 S Cor( 1S) 1.99894 -10.56966 44 C 4 S Val( 2S) 1.11381 -0.68231 45 C 4 S Ryd( 3S) 0.01897 1.27113 46 C 4 px Val( 2p) 0.59776 -0.49749 47 C 4 px Ryd( 3p) 0.00127 0.29588 48 C 4 py Val( 2p) 0.59776 -0.49749 49 C 4 py Ryd( 3p) 0.00127 0.29588 50 C 4 pz Val( 2p) 0.82930 -0.34864 51 C 4 pz Ryd( 3p) 0.02071 1.92479 52 C 4 dxy Ryd( 3d) 0.00001 1.33081 53 C 4 dxz Ryd( 3d) 0.00188 1.98826 54 C 4 dyz Ryd( 3d) 0.00188 1.98826 55 C 4 dx2y2 Ryd( 3d) 0.00002 1.37732 56 C 4 dz2 Ryd( 3d) 0.00118 2.33689 57 C 5 S Cor( 1S) 1.99894 -10.56966 58 C 5 S Val( 2S) 1.11381 -0.68231 59 C 5 S Ryd( 3S) 0.01897 1.27113 60 C 5 px Val( 2p) 0.59776 -0.49749 61 C 5 px Ryd( 3p) 0.00127 0.29588 62 C 5 py Val( 2p) 0.82930 -0.34864 63 C 5 py Ryd( 3p) 0.02071 1.92479 64 C 5 pz Val( 2p) 0.59776 -0.49749 65 C 5 pz Ryd( 3p) 0.00127 0.29588 66 C 5 dxy Ryd( 3d) 0.00188 1.98826 67 C 5 dxz Ryd( 3d) 0.00001 1.33081 68 C 5 dyz Ryd( 3d) 0.00188 1.98826 69 C 5 dx2y2 Ryd( 3d) 0.00089 2.09699 70 C 5 dz2 Ryd( 3d) 0.00031 1.61721 71 C 6 S Cor( 1S) 1.99894 -10.56966 72 C 6 S Val( 2S) 1.11381 -0.68231 73 C 6 S Ryd( 3S) 0.01897 1.27113 74 C 6 px Val( 2p) 0.82930 -0.34864 75 C 6 px Ryd( 3p) 0.02071 1.92479 76 C 6 py Val( 2p) 0.59776 -0.49749 77 C 6 py Ryd( 3p) 0.00127 0.29588 78 C 6 pz Val( 2p) 0.59776 -0.49749 79 C 6 pz Ryd( 3p) 0.00127 0.29588 80 C 6 dxy Ryd( 3d) 0.00188 1.98826 81 C 6 dxz Ryd( 3d) 0.00188 1.98826 82 C 6 dyz Ryd( 3d) 0.00001 1.33081 83 C 6 dx2y2 Ryd( 3d) 0.00089 2.09699 84 C 6 dz2 Ryd( 3d) 0.00031 1.61721 85 O 7 S Cor( 1S) 1.99965 -19.34510 86 O 7 S Val( 2S) 1.70158 -1.35470 87 O 7 S Ryd( 3S) 0.00198 3.42839 88 O 7 px Val( 2p) 1.42571 -0.69037 89 O 7 px Ryd( 3p) 0.00004 0.65670 90 O 7 py Val( 2p) 1.65279 -0.77695 91 O 7 py Ryd( 3p) 0.00036 0.62060 92 O 7 pz Val( 2p) 1.42571 -0.69037 93 O 7 pz Ryd( 3p) 0.00004 0.65670 94 O 7 dxy Ryd( 3d) 0.00706 1.48205 95 O 7 dxz Ryd( 3d) 0.00000 1.35271 96 O 7 dyz Ryd( 3d) 0.00706 1.48205 97 O 7 dx2y2 Ryd( 3d) 0.00708 1.98863 98 O 7 dz2 Ryd( 3d) 0.00236 1.56499 99 O 8 S Cor( 1S) 1.99965 -19.34510 100 O 8 S Val( 2S) 1.70158 -1.35470 101 O 8 S Ryd( 3S) 0.00198 3.42839 102 O 8 px Val( 2p) 1.65279 -0.77695 103 O 8 px Ryd( 3p) 0.00036 0.62060 104 O 8 py Val( 2p) 1.42571 -0.69037 105 O 8 py Ryd( 3p) 0.00004 0.65670 106 O 8 pz Val( 2p) 1.42571 -0.69037 107 O 8 pz Ryd( 3p) 0.00004 0.65670 108 O 8 dxy Ryd( 3d) 0.00706 1.48205 109 O 8 dxz Ryd( 3d) 0.00706 1.48205 110 O 8 dyz Ryd( 3d) 0.00000 1.35271 111 O 8 dx2y2 Ryd( 3d) 0.00708 1.98863 112 O 8 dz2 Ryd( 3d) 0.00236 1.56499 113 O 9 S Cor( 1S) 1.99965 -19.34510 114 O 9 S Val( 2S) 1.70158 -1.35470 115 O 9 S Ryd( 3S) 0.00198 3.42839 116 O 9 px Val( 2p) 1.42571 -0.69037 117 O 9 px Ryd( 3p) 0.00004 0.65670 118 O 9 py Val( 2p) 1.65279 -0.77695 119 O 9 py Ryd( 3p) 0.00036 0.62060 120 O 9 pz Val( 2p) 1.42571 -0.69037 121 O 9 pz Ryd( 3p) 0.00004 0.65670 122 O 9 dxy Ryd( 3d) 0.00706 1.48205 123 O 9 dxz Ryd( 3d) 0.00000 1.35271 124 O 9 dyz Ryd( 3d) 0.00706 1.48205 125 O 9 dx2y2 Ryd( 3d) 0.00708 1.98863 126 O 9 dz2 Ryd( 3d) 0.00236 1.56499 127 O 10 S Cor( 1S) 1.99965 -19.34510 128 O 10 S Val( 2S) 1.70158 -1.35470 129 O 10 S Ryd( 3S) 0.00198 3.42839 130 O 10 px Val( 2p) 1.42571 -0.69037 131 O 10 px Ryd( 3p) 0.00004 0.65670 132 O 10 py Val( 2p) 1.42571 -0.69037 133 O 10 py Ryd( 3p) 0.00004 0.65670 134 O 10 pz Val( 2p) 1.65279 -0.77695 135 O 10 pz Ryd( 3p) 0.00036 0.62060 136 O 10 dxy Ryd( 3d) 0.00000 1.35271 137 O 10 dxz Ryd( 3d) 0.00706 1.48205 138 O 10 dyz Ryd( 3d) 0.00706 1.48205 139 O 10 dx2y2 Ryd( 3d) 0.00000 1.35317 140 O 10 dz2 Ryd( 3d) 0.00944 2.20045 141 O 11 S Cor( 1S) 1.99965 -19.34510 142 O 11 S Val( 2S) 1.70158 -1.35470 143 O 11 S Ryd( 3S) 0.00198 3.42839 144 O 11 px Val( 2p) 1.65279 -0.77695 145 O 11 px Ryd( 3p) 0.00036 0.62060 146 O 11 py Val( 2p) 1.42571 -0.69037 147 O 11 py Ryd( 3p) 0.00004 0.65670 148 O 11 pz Val( 2p) 1.42571 -0.69037 149 O 11 pz Ryd( 3p) 0.00004 0.65670 150 O 11 dxy Ryd( 3d) 0.00706 1.48205 151 O 11 dxz Ryd( 3d) 0.00706 1.48205 152 O 11 dyz Ryd( 3d) 0.00000 1.35271 153 O 11 dx2y2 Ryd( 3d) 0.00708 1.98863 154 O 11 dz2 Ryd( 3d) 0.00236 1.56499 155 O 12 S Cor( 1S) 1.99965 -19.34510 156 O 12 S Val( 2S) 1.70158 -1.35470 157 O 12 S Ryd( 3S) 0.00198 3.42839 158 O 12 px Val( 2p) 1.42571 -0.69037 159 O 12 px Ryd( 3p) 0.00004 0.65670 160 O 12 py Val( 2p) 1.42571 -0.69037 161 O 12 py Ryd( 3p) 0.00004 0.65670 162 O 12 pz Val( 2p) 1.65279 -0.77695 163 O 12 pz Ryd( 3p) 0.00036 0.62060 164 O 12 dxy Ryd( 3d) 0.00000 1.35271 165 O 12 dxz Ryd( 3d) 0.00706 1.48205 166 O 12 dyz Ryd( 3d) 0.00706 1.48205 167 O 12 dx2y2 Ryd( 3d) 0.00000 1.35317 168 O 12 dz2 Ryd( 3d) 0.00944 2.20045 169 Fe 13 S Cor( 3S) 1.99036 -3.82252 170 Fe 13 S Val( 4S) 0.51743 0.19736 171 Fe 13 S Ryd( 5S) 0.00261 5.87119 172 Fe 13 px Cor( 3p) 1.99749 -2.69540 173 Fe 13 px Val( 4p) 0.38270 -0.20435 174 Fe 13 px Ryd( 5p) 0.00065 0.28916 175 Fe 13 py Cor( 3p) 1.99749 -2.69540 176 Fe 13 py Val( 4p) 0.38270 -0.20435 177 Fe 13 py Ryd( 5p) 0.00065 0.28916 178 Fe 13 pz Cor( 3p) 1.99749 -2.69540 179 Fe 13 pz Val( 4p) 0.38270 -0.20435 180 Fe 13 pz Ryd( 5p) 0.00065 0.28916 181 Fe 13 dxy Val( 3d) 1.90529 -0.70908 182 Fe 13 dxy Ryd( 4d) 0.00235 0.34470 183 Fe 13 dxz Val( 3d) 1.90529 -0.70908 184 Fe 13 dxz Ryd( 4d) 0.00235 0.34470 185 Fe 13 dyz Val( 3d) 1.90529 -0.70908 186 Fe 13 dyz Ryd( 4d) 0.00235 0.34470 187 Fe 13 dx2y2 Val( 3d) 1.05108 -0.66485 188 Fe 13 dx2y2 Ryd( 4d) 0.01235 0.95997 189 Fe 13 dz2 Val( 3d) 1.05108 -0.66485 190 Fe 13 dz2 Ryd( 4d) 0.01235 0.95997 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Fe 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81523 1.99894 3.13863 0.04720 5.18477 C 2 0.81523 1.99894 3.13863 0.04720 5.18477 C 3 0.81523 1.99894 3.13863 0.04720 5.18477 C 4 0.81523 1.99894 3.13863 0.04720 5.18477 C 5 0.81523 1.99894 3.13863 0.04720 5.18477 C 6 0.81523 1.99894 3.13863 0.04720 5.18477 O 7 -0.23144 1.99965 6.20579 0.02600 8.23144 O 8 -0.23144 1.99965 6.20579 0.02600 8.23144 O 9 -0.23144 1.99965 6.20579 0.02600 8.23144 O 10 -0.23144 1.99965 6.20579 0.02600 8.23144 O 11 -0.23144 1.99965 6.20579 0.02600 8.23144 O 12 -0.23144 1.99965 6.20579 0.02600 8.23144 Fe 13 -1.50273 17.98283 9.48358 0.03632 27.50273 ======================================================================= * Total * 2.00000 41.97438 65.55013 0.47549 108.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 31.97438 ( 99.9199% of 32) Valence 65.55013 ( 99.3184% of 66) Natural Minimal Basis 107.52451 ( 99.5597% of 108) Natural Rydberg Basis 0.47549 ( 0.4403% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 2 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 3 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 4 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 5 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) C 6 [core]2S( 1.11)2p( 2.02)3S( 0.02)3p( 0.02) O 7 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 8 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 9 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 10 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 11 [core]2S( 1.70)2p( 4.50)3d( 0.02) O 12 [core]2S( 1.70)2p( 4.50)3d( 0.02) Fe 13 [core]4S( 0.52)3d( 7.82)4p( 1.15)4d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 107.02286 0.97714 16 24 0 9 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 4 low occupancy (<1.9990e) core orbitals found on Fe 13 -------------------------------------------------------- Effective Core 10.00000 Core 31.97436 ( 99.920% of 32) Valence Lewis 65.04849 ( 98.558% of 66) ================== ============================ Total Lewis 107.02286 ( 99.095% of 108) ----------------------------------------------------- Valence non-Lewis 0.83402 ( 0.772% of 108) Rydberg non-Lewis 0.14312 ( 0.133% of 108) ================== ============================ Total non-Lewis 0.97714 ( 0.905% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99730) BD ( 1) C 1 - O 10 ( 28.76%) 0.5363* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 2. (1.99730) BD ( 2) C 1 - O 10 ( 28.76%) 0.5363* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 3. (1.99381) BD ( 3) C 1 - O 10 ( 30.65%) 0.5536* C 1 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 69.35%) 0.8328* O 10 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 4. (1.91852) BD ( 1) C 1 -Fe 13 ( 69.48%) 0.8335* C 1 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 -0.0002 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5745 0.0575 5. (1.99730) BD ( 1) C 2 - O 9 ( 28.76%) 0.5363* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 6. (1.99730) BD ( 2) C 2 - O 9 ( 28.76%) 0.5363* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 7. (1.99381) BD ( 3) C 2 - O 9 ( 30.65%) 0.5536* C 2 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 69.35%) 0.8328* O 9 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 8. (1.91852) BD ( 1) C 2 -Fe 13 ( 69.48%) 0.8335* C 2 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 -0.2872 -0.0288 9. (1.99730) BD ( 1) C 3 - O 8 ( 28.76%) 0.5363* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 10. (1.99730) BD ( 2) C 3 - O 8 ( 28.76%) 0.5363* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 -0.0702 0.0000 0.0000 0.0000 11. (1.99381) BD ( 3) C 3 - O 8 ( 30.65%) 0.5536* C 3 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 69.35%) 0.8328* O 8 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 12. (1.91852) BD ( 1) C 3 -Fe 13 ( 69.48%) 0.8335* C 3 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 -0.2872 -0.0288 13. (1.99730) BD ( 1) C 4 - O 12 ( 28.76%) 0.5363* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 14. (1.99730) BD ( 2) C 4 - O 12 ( 28.76%) 0.5363* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 15. (1.99381) BD ( 3) C 4 - O 12 ( 30.65%) 0.5536* C 4 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 69.35%) 0.8328* O 12 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 16. (1.91852) BD ( 1) C 4 -Fe 13 ( 69.48%) 0.8335* C 4 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 -0.0002 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5745 0.0575 17. (1.99730) BD ( 1) C 5 - O 7 ( 28.76%) 0.5363* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 18. (1.99730) BD ( 2) C 5 - O 7 ( 28.76%) 0.5363* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 71.24%) 0.8440* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 19. (1.99381) BD ( 3) C 5 - O 7 ( 30.65%) 0.5536* C 5 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 69.35%) 0.8328* O 7 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 20. (1.91852) BD ( 1) C 5 -Fe 13 ( 69.48%) 0.8335* C 5 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 -0.2872 -0.0288 21. (1.99730) BD ( 1) C 6 - O 11 ( 28.76%) 0.5363* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 22. (1.99730) BD ( 2) C 6 - O 11 ( 28.76%) 0.5363* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 71.24%) 0.8440* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0702 0.0000 0.0000 0.0000 23. (1.99381) BD ( 3) C 6 - O 11 ( 30.65%) 0.5536* C 6 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 69.35%) 0.8328* O 11 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 24. (1.91852) BD ( 1) C 6 -Fe 13 ( 69.48%) 0.8335* C 6 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) 0.0005 0.8037 -0.0481 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 ( 30.52%) 0.5524*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) -0.0016 0.4082 -0.0004 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 -0.2872 -0.0288 25. (1.99894) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99894) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99894) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99894) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99894) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99894) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99965) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99965) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99965) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99965) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99965) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99965) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99034) CR ( 1)Fe 13 s(100.00%) 1.0000 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99748) CR ( 2)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99748) CR ( 3)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99748) CR ( 4)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.98067) LP ( 1) O 7 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 -0.6821 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.0165 42. (1.98067) LP ( 1) O 8 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.6821 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0165 43. (1.98067) LP ( 1) O 9 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 0.6821 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.0165 44. (1.98067) LP ( 1) O 10 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 0.0000 0.0000 0.6821 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0330 45. (1.98067) LP ( 1) O 11 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 -0.6821 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.0165 46. (1.98067) LP ( 1) O 12 s( 53.36%)p 0.87( 46.53%)d 0.00( 0.11%) -0.0005 0.7304 -0.0142 0.0000 0.0000 0.0000 0.0000 -0.6821 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0330 47. (1.90762) LP ( 1)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.90762) LP ( 2)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.90762) LP ( 3)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0349 0.0000 0.0000 0.0000 0.0000 50. (0.01466) RY*( 1) C 1 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 0.0000 0.0000 -0.1015 0.8991 0.0000 0.0000 0.0000 0.0000 -0.0095 51. (0.00211) RY*( 2) C 1 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 0.0000 0.0000 -0.1091 -0.4267 0.0000 0.0000 0.0000 0.0000 -0.0023 52. (0.00140) RY*( 3) C 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 53. (0.00140) RY*( 4) C 1 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 54. (0.00042) RY*( 5) C 1 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 55. (0.00042) RY*( 6) C 1 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 56. (0.00010) RY*( 7) C 1 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.9991 57. (0.00002) RY*( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00001) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.01466) RY*( 1) C 2 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 -0.1015 0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0047 60. (0.00211) RY*( 2) C 2 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 -0.1091 -0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0011 61. (0.00140) RY*( 3) C 2 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 0.0000 62. (0.00140) RY*( 4) C 2 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 -0.3593 0.0000 0.0000 63. (0.00042) RY*( 5) C 2 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 64. (0.00042) RY*( 6) C 2 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 65. (0.00010) RY*( 7) C 2 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 0.0348 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 66. (0.00002) RY*( 8) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00001) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 68. (0.01466) RY*( 1) C 3 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 -0.1015 0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0047 69. (0.00211) RY*( 2) C 3 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 -0.1091 -0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0011 70. (0.00140) RY*( 3) C 3 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 -0.3593 0.0000 0.0000 0.0000 0.0000 71. (0.00140) RY*( 4) C 3 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 -0.3593 0.0000 0.0000 0.0000 72. (0.00042) RY*( 5) C 3 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 73. (0.00042) RY*( 6) C 3 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.3598 0.0000 0.9317 0.0000 0.0000 0.0000 74. (0.00010) RY*( 7) C 3 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0348 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 75. (0.00002) RY*( 8) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 76. (0.00001) RY*( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 77. (0.01466) RY*( 1) C 4 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 0.0000 0.0000 0.1015 -0.8991 0.0000 0.0000 0.0000 0.0000 -0.0095 78. (0.00211) RY*( 2) C 4 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 0.0000 0.0000 0.1091 0.4267 0.0000 0.0000 0.0000 0.0000 -0.0023 79. (0.00140) RY*( 3) C 4 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 80. (0.00140) RY*( 4) C 4 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 0.0000 81. (0.00042) RY*( 5) C 4 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 82. (0.00042) RY*( 6) C 4 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 83. (0.00010) RY*( 7) C 4 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 0.0038 0.0000 0.0000 0.0000 0.0000 -0.9991 84. (0.00002) RY*( 8) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00001) RY*( 9) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 86. (0.01466) RY*( 1) C 5 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.0000 0.0000 0.1015 -0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0047 87. (0.00211) RY*( 2) C 5 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.0000 0.0000 0.1091 0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0011 88. (0.00140) RY*( 3) C 5 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 0.0000 0.0000 89. (0.00140) RY*( 4) C 5 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.3593 0.0000 0.0000 90. (0.00042) RY*( 5) C 5 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 91. (0.00042) RY*( 6) C 5 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 92. (0.00010) RY*( 7) C 5 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 0.0000 0.0000 -0.0348 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.8652 0.4995 93. (0.00002) RY*( 8) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 94. (0.00001) RY*( 9) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 95. (0.01466) RY*( 1) C 6 s( 18.12%)p 4.52( 81.87%)d 0.00( 0.01%) 0.0000 -0.0970 0.4145 0.1015 -0.8991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0047 96. (0.00211) RY*( 2) C 6 s( 80.61%)p 0.24( 19.39%)d 0.00( 0.00%) 0.0000 -0.0042 0.8978 0.1091 0.4267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0011 97. (0.00140) RY*( 3) C 6 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.0000 0.3593 0.0000 0.0000 0.0000 0.0000 98. (0.00140) RY*( 4) C 6 s( 0.00%)p 1.00( 87.09%)d 0.15( 12.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.9330 0.0000 0.3593 0.0000 0.0000 0.0000 99. (0.00042) RY*( 5) C 6 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.0000 0.9317 0.0000 0.0000 0.0000 0.0000 100. (0.00042) RY*( 6) C 6 s( 0.00%)p 1.00( 13.20%)d 6.58( 86.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0502 -0.3598 0.0000 0.9317 0.0000 0.0000 0.0000 101. (0.00010) RY*( 7) C 6 s( 0.07%)p 1.87( 0.12%)d99.99( 99.81%) 0.0000 0.0256 0.0000 -0.0348 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8652 0.4995 102. (0.00002) RY*( 8) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00001) RY*( 9) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 104. (0.00133) RY*( 1) O 7 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 -0.0512 -0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3660 -0.2113 105. (0.00012) RY*( 2) O 7 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 0.0094 0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.2887 0.1667 106. (0.00004) RY*( 3) O 7 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 107. (0.00004) RY*( 4) O 7 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 108. (0.00002) RY*( 5) O 7 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 109. (0.00001) RY*( 6) O 7 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 110. (0.00001) RY*( 7) O 7 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 111. (0.00000) RY*( 8) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00000) RY*( 9) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00133) RY*( 1) O 8 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0512 0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3660 -0.2113 114. (0.00012) RY*( 2) O 8 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 -0.0094 -0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2887 0.1667 115. (0.00004) RY*( 3) O 8 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 116. (0.00004) RY*( 4) O 8 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 117. (0.00002) RY*( 5) O 8 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 118. (0.00001) RY*( 6) O 8 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 119. (0.00001) RY*( 7) O 8 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 120. (0.00000) RY*( 8) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 121. (0.00000) RY*( 9) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 122. (0.00133) RY*( 1) O 9 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 0.0512 0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3660 -0.2113 123. (0.00012) RY*( 2) O 9 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 -0.0094 -0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.2887 0.1667 124. (0.00004) RY*( 3) O 9 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 125. (0.00004) RY*( 4) O 9 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 126. (0.00002) RY*( 5) O 9 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 127. (0.00001) RY*( 6) O 9 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 128. (0.00001) RY*( 7) O 9 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 129. (0.00000) RY*( 8) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 130. (0.00000) RY*( 9) O 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 131. (0.00133) RY*( 1) O 10 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 0.0000 0.0000 0.0512 0.3910 0.0000 0.0000 0.0000 0.0000 0.4226 132. (0.00012) RY*( 2) O 10 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.7707 0.0000 0.0000 0.0000 0.0000 -0.3334 133. (0.00004) RY*( 3) O 10 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 134. (0.00004) RY*( 4) O 10 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 135. (0.00002) RY*( 5) O 10 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 136. (0.00001) RY*( 6) O 10 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 137. (0.00001) RY*( 7) O 10 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 138. (0.00000) RY*( 8) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 139. (0.00000) RY*( 9) O 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 140. (0.00133) RY*( 1) O 11 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 -0.0512 -0.3910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3660 -0.2113 141. (0.00012) RY*( 2) O 11 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0094 0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2887 0.1667 142. (0.00004) RY*( 3) O 11 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 143. (0.00004) RY*( 4) O 11 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 144. (0.00002) RY*( 5) O 11 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 145. (0.00001) RY*( 6) O 11 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 146. (0.00001) RY*( 7) O 11 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 147. (0.00000) RY*( 8) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*( 9) O 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 149. (0.00133) RY*( 1) O 12 s( 66.59%)p 0.23( 15.55%)d 0.27( 17.86%) 0.0000 -0.0159 0.8159 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.3910 0.0000 0.0000 0.0000 0.0000 0.4226 150. (0.00012) RY*( 2) O 12 s( 29.47%)p 2.02( 59.41%)d 0.38( 11.11%) 0.0000 0.0104 0.5428 0.0000 0.0000 0.0000 0.0000 0.0094 0.7707 0.0000 0.0000 0.0000 0.0000 -0.3334 151. (0.00004) RY*( 3) O 12 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 152. (0.00004) RY*( 4) O 12 s( 0.00%)p 1.00( 83.79%)d 0.19( 16.21%) 153. (0.00002) RY*( 5) O 12 s( 3.93%)p 6.52( 25.65%)d17.91( 70.42%) 154. (0.00001) RY*( 6) O 12 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 155. (0.00001) RY*( 7) O 12 s( 0.00%)p 1.00( 16.70%)d 4.99( 83.30%) 156. (0.00000) RY*( 8) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 157. (0.00000) RY*( 9) O 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 158. (0.00286) RY*( 1)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0996 0.9950 0.0000 0.0000 159. (0.00286) RY*( 2)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0996 0.9950 160. (0.00261) RY*( 3)Fe 13 s(100.00%) 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 161. (0.00066) RY*( 4)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (0.00066) RY*( 5)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 163. (0.00066) RY*( 6)Fe 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164. (0.00003) RY*( 7)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 165. (0.00003) RY*( 8)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 166. (0.00003) RY*( 9)Fe 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 167. (0.03455) BD*( 1) C 1 - O 10 ( 71.24%) 0.8440* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 168. (0.03455) BD*( 2) C 1 - O 10 ( 71.24%) 0.8440* C 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 10 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 169. (0.00429) BD*( 3) C 1 - O 10 ( 69.35%) 0.8328* C 1 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 30.65%) -0.5536* O 10 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 170. (0.06561) BD*( 1) C 1 -Fe 13 ( 30.52%) 0.5524* C 1 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0002 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5745 -0.0575 171. (0.03455) BD*( 1) C 2 - O 9 ( 71.24%) 0.8440* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 172. (0.03455) BD*( 2) C 2 - O 9 ( 71.24%) 0.8440* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 173. (0.00429) BD*( 3) C 2 - O 9 ( 69.35%) 0.8328* C 2 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 30.65%) -0.5536* O 9 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 174. (0.06561) BD*( 1) C 2 -Fe 13 ( 30.52%) 0.5524* C 2 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 0.2872 0.0288 175. (0.03455) BD*( 1) C 3 - O 8 ( 71.24%) 0.8440* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 -0.0702 0.0000 0.0000 0.0000 0.0000 176. (0.03455) BD*( 2) C 3 - O 8 ( 71.24%) 0.8440* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 8 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 -0.0702 0.0000 0.0000 0.0000 177. (0.00429) BD*( 3) C 3 - O 8 ( 69.35%) 0.8328* C 3 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.7916 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 30.65%) -0.5536* O 8 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 -0.7270 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 178. (0.06561) BD*( 1) C 3 -Fe 13 ( 30.52%) 0.5524* C 3 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.5916 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0013 -0.7071 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 0.2872 0.0288 179. (0.03455) BD*( 1) C 4 - O 12 ( 71.24%) 0.8440* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 180. (0.03455) BD*( 2) C 4 - O 12 ( 71.24%) 0.8440* C 4 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 12 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 181. (0.00429) BD*( 3) C 4 - O 12 ( 69.35%) 0.8328* C 4 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0423 ( 30.65%) -0.5536* O 12 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0708 182. (0.06561) BD*( 1) C 4 -Fe 13 ( 30.52%) 0.5524* C 4 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0002 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5745 -0.0575 183. (0.03455) BD*( 1) C 5 - O 7 ( 71.24%) 0.8440* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 184. (0.03455) BD*( 2) C 5 - O 7 ( 71.24%) 0.8440* C 5 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 ( 28.76%) -0.5363* O 7 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 185. (0.00429) BD*( 3) C 5 - O 7 ( 69.35%) 0.8328* C 5 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 0.0000 0.0000 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.0211 ( 30.65%) -0.5536* O 7 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.0000 0.0000 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0613 -0.0354 186. (0.06561) BD*( 1) C 5 -Fe 13 ( 30.52%) 0.5524* C 5 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 0.0000 0.0000 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 0.0000 0.0000 0.0000 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4975 0.0498 0.2872 0.0288 187. (0.03455) BD*( 1) C 6 - O 11 ( 71.24%) 0.8440* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 0.0000 -0.0537 0.0000 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0000 0.0702 0.0000 0.0000 0.0000 0.0000 188. (0.03455) BD*( 2) C 6 - O 11 ( 71.24%) 0.8440* C 6 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0004 0.0000 -0.0537 0.0000 0.0000 0.0000 ( 28.76%) -0.5363* O 11 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0020 0.0000 0.0702 0.0000 0.0000 0.0000 189. (0.00429) BD*( 3) C 6 - O 11 ( 69.35%) 0.8328* C 6 s( 36.39%)p 1.74( 63.43%)d 0.00( 0.18%) -0.0006 0.5865 0.1409 -0.7916 -0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 -0.0211 ( 30.65%) -0.5536* O 11 s( 46.64%)p 1.13( 52.86%)d 0.01( 0.50%) 0.0000 0.6826 0.0211 0.7270 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0613 -0.0354 190. (0.06561) BD*( 1) C 6 -Fe 13 ( 30.52%) 0.5524* C 6 s( 64.82%)p 0.54( 35.18%)d 0.00( 0.00%) -0.0005 -0.8037 0.0481 -0.5916 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 ( 69.48%) -0.8335*Fe 13 s( 16.67%)p 3.00( 50.00%)d 2.00( 33.33%) 0.0016 -0.4082 0.0004 -0.0013 0.7071 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4975 -0.0498 0.2872 0.0288 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 10 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 10 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1) C 2 - O 9 90.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 2) C 2 - O 9 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - O 8 90.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 2) C 3 - O 8 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 4 - O 12 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 12 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 17. BD ( 1) C 5 - O 7 90.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 2) C 5 - O 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 6 - O 11 90.0 180.0 90.0 90.0 90.0 90.0 90.0 90.0 22. BD ( 2) C 6 - O 11 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) O 7 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 90.0 0.0 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1) O 10 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1) O 11 -- -- 90.0 180.0 -- -- -- -- 46. LP ( 1) O 12 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) C 1 - O 10 / 50. RY*( 1) C 1 4.39 2.45 0.093 3. BD ( 3) C 1 - O 10 / 51. RY*( 2) C 1 1.49 3.96 0.069 3. BD ( 3) C 1 - O 10 / 59. RY*( 1) C 2 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 60. RY*( 2) C 2 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 / 68. RY*( 1) C 3 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 69. RY*( 2) C 3 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 / 77. RY*( 1) C 4 1.08 2.45 0.046 3. BD ( 3) C 1 - O 10 / 78. RY*( 2) C 4 3.68 3.96 0.108 3. BD ( 3) C 1 - O 10 / 86. RY*( 1) C 5 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 87. RY*( 2) C 5 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 / 95. RY*( 1) C 6 0.81 2.45 0.040 3. BD ( 3) C 1 - O 10 / 96. RY*( 2) C 6 1.39 3.96 0.066 3. BD ( 3) C 1 - O 10 /104. RY*( 1) O 7 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /113. RY*( 1) O 8 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /122. RY*( 1) O 9 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /131. RY*( 1) O 10 0.90 4.24 0.055 3. BD ( 3) C 1 - O 10 /132. RY*( 2) O 10 0.70 3.01 0.041 3. BD ( 3) C 1 - O 10 /140. RY*( 1) O 11 1.17 4.24 0.063 3. BD ( 3) C 1 - O 10 /149. RY*( 1) O 12 1.40 4.24 0.069 3. BD ( 3) C 1 - O 10 /150. RY*( 2) O 12 0.74 3.01 0.042 3. BD ( 3) C 1 - O 10 /159. RY*( 2)Fe 13 1.00 2.60 0.045 3. BD ( 3) C 1 - O 10 /160. RY*( 3)Fe 13 3.53 7.51 0.145 3. BD ( 3) C 1 - O 10 /170. BD*( 1) C 1 -Fe 13 2.04 1.58 0.051 3. BD ( 3) C 1 - O 10 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 3. BD ( 3) C 1 - O 10 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 3. BD ( 3) C 1 - O 10 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 3. BD ( 3) C 1 - O 10 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 4. BD ( 1) C 1 -Fe 13 / 50. RY*( 1) C 1 1.09 1.77 0.040 4. BD ( 1) C 1 -Fe 13 / 51. RY*( 2) C 1 1.39 3.28 0.062 4. BD ( 1) C 1 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 / 77. RY*( 1) C 4 0.93 1.77 0.037 4. BD ( 1) C 1 -Fe 13 / 78. RY*( 2) C 4 1.11 3.28 0.055 4. BD ( 1) C 1 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 4. BD ( 1) C 1 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 4. BD ( 1) C 1 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /131. RY*( 1) O 10 5.00 3.56 0.122 4. BD ( 1) C 1 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 4. BD ( 1) C 1 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 4. BD ( 1) C 1 -Fe 13 /149. RY*( 1) O 12 1.35 3.56 0.063 4. BD ( 1) C 1 -Fe 13 /150. RY*( 2) O 12 0.59 2.32 0.034 4. BD ( 1) C 1 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 4. BD ( 1) C 1 -Fe 13 /169. BD*( 3) C 1 - O 10 1.91 1.35 0.046 4. BD ( 1) C 1 -Fe 13 /170. BD*( 1) C 1 -Fe 13 3.22 0.89 0.048 4. BD ( 1) C 1 -Fe 13 /172. BD*( 2) C 2 - O 9 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 4. BD ( 1) C 1 -Fe 13 /176. BD*( 2) C 3 - O 8 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 4. BD ( 1) C 1 -Fe 13 /182. BD*( 1) C 4 -Fe 13 5.74 0.89 0.064 4. BD ( 1) C 1 -Fe 13 /184. BD*( 2) C 5 - O 7 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 4. BD ( 1) C 1 -Fe 13 /188. BD*( 2) C 6 - O 11 2.12 0.61 0.032 4. BD ( 1) C 1 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 7. BD ( 3) C 2 - O 9 / 50. RY*( 1) C 1 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 51. RY*( 2) C 1 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 / 59. RY*( 1) C 2 4.39 2.45 0.093 7. BD ( 3) C 2 - O 9 / 60. RY*( 2) C 2 1.49 3.96 0.069 7. BD ( 3) C 2 - O 9 / 68. RY*( 1) C 3 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 69. RY*( 2) C 3 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 / 77. RY*( 1) C 4 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 78. RY*( 2) C 4 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 / 86. RY*( 1) C 5 1.08 2.45 0.046 7. BD ( 3) C 2 - O 9 / 87. RY*( 2) C 5 3.68 3.96 0.108 7. BD ( 3) C 2 - O 9 / 95. RY*( 1) C 6 0.81 2.45 0.040 7. BD ( 3) C 2 - O 9 / 96. RY*( 2) C 6 1.39 3.96 0.066 7. BD ( 3) C 2 - O 9 /104. RY*( 1) O 7 1.40 4.24 0.069 7. BD ( 3) C 2 - O 9 /105. RY*( 2) O 7 0.74 3.01 0.042 7. BD ( 3) C 2 - O 9 /113. RY*( 1) O 8 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /122. RY*( 1) O 9 0.90 4.24 0.055 7. BD ( 3) C 2 - O 9 /123. RY*( 2) O 9 0.70 3.01 0.041 7. BD ( 3) C 2 - O 9 /131. RY*( 1) O 10 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /140. RY*( 1) O 11 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /149. RY*( 1) O 12 1.17 4.24 0.063 7. BD ( 3) C 2 - O 9 /158. RY*( 1)Fe 13 0.75 2.60 0.039 7. BD ( 3) C 2 - O 9 /160. RY*( 3)Fe 13 3.53 7.51 0.145 7. BD ( 3) C 2 - O 9 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 7. BD ( 3) C 2 - O 9 /174. BD*( 1) C 2 -Fe 13 2.04 1.58 0.051 7. BD ( 3) C 2 - O 9 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 7. BD ( 3) C 2 - O 9 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 7. BD ( 3) C 2 - O 9 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 8. BD ( 1) C 2 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 / 59. RY*( 1) C 2 1.09 1.77 0.040 8. BD ( 1) C 2 -Fe 13 / 60. RY*( 2) C 2 1.39 3.28 0.062 8. BD ( 1) C 2 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 / 86. RY*( 1) C 5 0.93 1.77 0.037 8. BD ( 1) C 2 -Fe 13 / 87. RY*( 2) C 5 1.11 3.28 0.055 8. BD ( 1) C 2 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 8. BD ( 1) C 2 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 8. BD ( 1) C 2 -Fe 13 /104. RY*( 1) O 7 1.35 3.56 0.063 8. BD ( 1) C 2 -Fe 13 /105. RY*( 2) O 7 0.59 2.32 0.034 8. BD ( 1) C 2 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /122. RY*( 1) O 9 5.00 3.56 0.122 8. BD ( 1) C 2 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 8. BD ( 1) C 2 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 8. BD ( 1) C 2 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 8. BD ( 1) C 2 -Fe 13 /168. BD*( 2) C 1 - O 10 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 8. BD ( 1) C 2 -Fe 13 /173. BD*( 3) C 2 - O 9 1.91 1.35 0.046 8. BD ( 1) C 2 -Fe 13 /174. BD*( 1) C 2 -Fe 13 3.22 0.89 0.048 8. BD ( 1) C 2 -Fe 13 /175. BD*( 1) C 3 - O 8 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 8. BD ( 1) C 2 -Fe 13 /180. BD*( 2) C 4 - O 12 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 8. BD ( 1) C 2 -Fe 13 /186. BD*( 1) C 5 -Fe 13 5.74 0.89 0.064 8. BD ( 1) C 2 -Fe 13 /187. BD*( 1) C 6 - O 11 2.12 0.61 0.032 8. BD ( 1) C 2 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 11. BD ( 3) C 3 - O 8 / 50. RY*( 1) C 1 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 51. RY*( 2) C 1 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 59. RY*( 1) C 2 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 60. RY*( 2) C 2 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 68. RY*( 1) C 3 4.39 2.45 0.093 11. BD ( 3) C 3 - O 8 / 69. RY*( 2) C 3 1.49 3.96 0.069 11. BD ( 3) C 3 - O 8 / 77. RY*( 1) C 4 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 78. RY*( 2) C 4 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 86. RY*( 1) C 5 0.81 2.45 0.040 11. BD ( 3) C 3 - O 8 / 87. RY*( 2) C 5 1.39 3.96 0.066 11. BD ( 3) C 3 - O 8 / 95. RY*( 1) C 6 1.08 2.45 0.046 11. BD ( 3) C 3 - O 8 / 96. RY*( 2) C 6 3.68 3.96 0.108 11. BD ( 3) C 3 - O 8 /104. RY*( 1) O 7 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /113. RY*( 1) O 8 0.90 4.24 0.055 11. BD ( 3) C 3 - O 8 /114. RY*( 2) O 8 0.70 3.01 0.041 11. BD ( 3) C 3 - O 8 /122. RY*( 1) O 9 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /131. RY*( 1) O 10 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /140. RY*( 1) O 11 1.40 4.24 0.069 11. BD ( 3) C 3 - O 8 /141. RY*( 2) O 11 0.74 3.01 0.042 11. BD ( 3) C 3 - O 8 /149. RY*( 1) O 12 1.17 4.24 0.063 11. BD ( 3) C 3 - O 8 /158. RY*( 1)Fe 13 0.75 2.60 0.039 11. BD ( 3) C 3 - O 8 /160. RY*( 3)Fe 13 3.53 7.51 0.145 11. BD ( 3) C 3 - O 8 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 11. BD ( 3) C 3 - O 8 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 11. BD ( 3) C 3 - O 8 /178. BD*( 1) C 3 -Fe 13 2.04 1.58 0.051 11. BD ( 3) C 3 - O 8 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 11. BD ( 3) C 3 - O 8 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 12. BD ( 1) C 3 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 68. RY*( 1) C 3 1.09 1.77 0.040 12. BD ( 1) C 3 -Fe 13 / 69. RY*( 2) C 3 1.39 3.28 0.062 12. BD ( 1) C 3 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 12. BD ( 1) C 3 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 12. BD ( 1) C 3 -Fe 13 / 95. RY*( 1) C 6 0.93 1.77 0.037 12. BD ( 1) C 3 -Fe 13 / 96. RY*( 2) C 6 1.11 3.28 0.055 12. BD ( 1) C 3 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /113. RY*( 1) O 8 5.00 3.56 0.122 12. BD ( 1) C 3 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /140. RY*( 1) O 11 1.35 3.56 0.063 12. BD ( 1) C 3 -Fe 13 /141. RY*( 2) O 11 0.59 2.32 0.034 12. BD ( 1) C 3 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 12. BD ( 1) C 3 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 12. BD ( 1) C 3 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 12. BD ( 1) C 3 -Fe 13 /167. BD*( 1) C 1 - O 10 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /171. BD*( 1) C 2 - O 9 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /177. BD*( 3) C 3 - O 8 1.91 1.35 0.046 12. BD ( 1) C 3 -Fe 13 /178. BD*( 1) C 3 -Fe 13 3.22 0.89 0.048 12. BD ( 1) C 3 -Fe 13 /179. BD*( 1) C 4 - O 12 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /183. BD*( 1) C 5 - O 7 2.12 0.61 0.032 12. BD ( 1) C 3 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 12. BD ( 1) C 3 -Fe 13 /190. BD*( 1) C 6 -Fe 13 5.74 0.89 0.064 15. BD ( 3) C 4 - O 12 / 50. RY*( 1) C 1 1.08 2.45 0.046 15. BD ( 3) C 4 - O 12 / 51. RY*( 2) C 1 3.68 3.96 0.108 15. BD ( 3) C 4 - O 12 / 59. RY*( 1) C 2 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 60. RY*( 2) C 2 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 / 68. RY*( 1) C 3 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 69. RY*( 2) C 3 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 / 77. RY*( 1) C 4 4.39 2.45 0.093 15. BD ( 3) C 4 - O 12 / 78. RY*( 2) C 4 1.49 3.96 0.069 15. BD ( 3) C 4 - O 12 / 86. RY*( 1) C 5 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 87. RY*( 2) C 5 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 / 95. RY*( 1) C 6 0.81 2.45 0.040 15. BD ( 3) C 4 - O 12 / 96. RY*( 2) C 6 1.39 3.96 0.066 15. BD ( 3) C 4 - O 12 /104. RY*( 1) O 7 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /113. RY*( 1) O 8 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /122. RY*( 1) O 9 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /131. RY*( 1) O 10 1.40 4.24 0.069 15. BD ( 3) C 4 - O 12 /132. RY*( 2) O 10 0.74 3.01 0.042 15. BD ( 3) C 4 - O 12 /140. RY*( 1) O 11 1.17 4.24 0.063 15. BD ( 3) C 4 - O 12 /149. RY*( 1) O 12 0.90 4.24 0.055 15. BD ( 3) C 4 - O 12 /150. RY*( 2) O 12 0.70 3.01 0.041 15. BD ( 3) C 4 - O 12 /159. RY*( 2)Fe 13 1.00 2.60 0.045 15. BD ( 3) C 4 - O 12 /160. RY*( 3)Fe 13 3.53 7.51 0.145 15. BD ( 3) C 4 - O 12 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 15. BD ( 3) C 4 - O 12 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 15. BD ( 3) C 4 - O 12 /182. BD*( 1) C 4 -Fe 13 2.04 1.58 0.051 15. BD ( 3) C 4 - O 12 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 15. BD ( 3) C 4 - O 12 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 16. BD ( 1) C 4 -Fe 13 / 50. RY*( 1) C 1 0.93 1.77 0.037 16. BD ( 1) C 4 -Fe 13 / 51. RY*( 2) C 1 1.11 3.28 0.055 16. BD ( 1) C 4 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 / 77. RY*( 1) C 4 1.09 1.77 0.040 16. BD ( 1) C 4 -Fe 13 / 78. RY*( 2) C 4 1.39 3.28 0.062 16. BD ( 1) C 4 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 16. BD ( 1) C 4 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 16. BD ( 1) C 4 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /131. RY*( 1) O 10 1.35 3.56 0.063 16. BD ( 1) C 4 -Fe 13 /132. RY*( 2) O 10 0.59 2.32 0.034 16. BD ( 1) C 4 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 16. BD ( 1) C 4 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 16. BD ( 1) C 4 -Fe 13 /149. RY*( 1) O 12 5.00 3.56 0.122 16. BD ( 1) C 4 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 16. BD ( 1) C 4 -Fe 13 /170. BD*( 1) C 1 -Fe 13 5.74 0.89 0.064 16. BD ( 1) C 4 -Fe 13 /172. BD*( 2) C 2 - O 9 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 16. BD ( 1) C 4 -Fe 13 /176. BD*( 2) C 3 - O 8 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 16. BD ( 1) C 4 -Fe 13 /181. BD*( 3) C 4 - O 12 1.91 1.35 0.046 16. BD ( 1) C 4 -Fe 13 /182. BD*( 1) C 4 -Fe 13 3.22 0.89 0.048 16. BD ( 1) C 4 -Fe 13 /184. BD*( 2) C 5 - O 7 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 16. BD ( 1) C 4 -Fe 13 /188. BD*( 2) C 6 - O 11 2.12 0.61 0.032 16. BD ( 1) C 4 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 19. BD ( 3) C 5 - O 7 / 50. RY*( 1) C 1 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 51. RY*( 2) C 1 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 / 59. RY*( 1) C 2 1.08 2.45 0.046 19. BD ( 3) C 5 - O 7 / 60. RY*( 2) C 2 3.68 3.96 0.108 19. BD ( 3) C 5 - O 7 / 68. RY*( 1) C 3 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 69. RY*( 2) C 3 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 / 77. RY*( 1) C 4 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 78. RY*( 2) C 4 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 / 86. RY*( 1) C 5 4.39 2.45 0.093 19. BD ( 3) C 5 - O 7 / 87. RY*( 2) C 5 1.49 3.96 0.069 19. BD ( 3) C 5 - O 7 / 95. RY*( 1) C 6 0.81 2.45 0.040 19. BD ( 3) C 5 - O 7 / 96. RY*( 2) C 6 1.39 3.96 0.066 19. BD ( 3) C 5 - O 7 /104. RY*( 1) O 7 0.90 4.24 0.055 19. BD ( 3) C 5 - O 7 /105. RY*( 2) O 7 0.70 3.01 0.041 19. BD ( 3) C 5 - O 7 /113. RY*( 1) O 8 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /122. RY*( 1) O 9 1.40 4.24 0.069 19. BD ( 3) C 5 - O 7 /123. RY*( 2) O 9 0.74 3.01 0.042 19. BD ( 3) C 5 - O 7 /131. RY*( 1) O 10 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /140. RY*( 1) O 11 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /149. RY*( 1) O 12 1.17 4.24 0.063 19. BD ( 3) C 5 - O 7 /158. RY*( 1)Fe 13 0.75 2.60 0.039 19. BD ( 3) C 5 - O 7 /160. RY*( 3)Fe 13 3.53 7.51 0.145 19. BD ( 3) C 5 - O 7 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 19. BD ( 3) C 5 - O 7 /178. BD*( 1) C 3 -Fe 13 0.70 1.58 0.030 19. BD ( 3) C 5 - O 7 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 19. BD ( 3) C 5 - O 7 /186. BD*( 1) C 5 -Fe 13 2.04 1.58 0.051 19. BD ( 3) C 5 - O 7 /190. BD*( 1) C 6 -Fe 13 0.70 1.58 0.030 20. BD ( 1) C 5 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 / 59. RY*( 1) C 2 0.93 1.77 0.037 20. BD ( 1) C 5 -Fe 13 / 60. RY*( 2) C 2 1.11 3.28 0.055 20. BD ( 1) C 5 -Fe 13 / 68. RY*( 1) C 3 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 69. RY*( 2) C 3 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 / 86. RY*( 1) C 5 1.09 1.77 0.040 20. BD ( 1) C 5 -Fe 13 / 87. RY*( 2) C 5 1.39 3.28 0.062 20. BD ( 1) C 5 -Fe 13 / 95. RY*( 1) C 6 2.08 1.77 0.055 20. BD ( 1) C 5 -Fe 13 / 96. RY*( 2) C 6 1.87 3.28 0.071 20. BD ( 1) C 5 -Fe 13 /104. RY*( 1) O 7 5.00 3.56 0.122 20. BD ( 1) C 5 -Fe 13 /113. RY*( 1) O 8 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /114. RY*( 2) O 8 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /122. RY*( 1) O 9 1.35 3.56 0.063 20. BD ( 1) C 5 -Fe 13 /123. RY*( 2) O 9 0.59 2.32 0.034 20. BD ( 1) C 5 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /140. RY*( 1) O 11 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /141. RY*( 2) O 11 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 20. BD ( 1) C 5 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 20. BD ( 1) C 5 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 20. BD ( 1) C 5 -Fe 13 /168. BD*( 2) C 1 - O 10 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 20. BD ( 1) C 5 -Fe 13 /174. BD*( 1) C 2 -Fe 13 5.74 0.89 0.064 20. BD ( 1) C 5 -Fe 13 /175. BD*( 1) C 3 - O 8 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /178. BD*( 1) C 3 -Fe 13 2.27 0.89 0.040 20. BD ( 1) C 5 -Fe 13 /180. BD*( 2) C 4 - O 12 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 20. BD ( 1) C 5 -Fe 13 /185. BD*( 3) C 5 - O 7 1.91 1.35 0.046 20. BD ( 1) C 5 -Fe 13 /186. BD*( 1) C 5 -Fe 13 3.22 0.89 0.048 20. BD ( 1) C 5 -Fe 13 /187. BD*( 1) C 6 - O 11 2.12 0.61 0.032 20. BD ( 1) C 5 -Fe 13 /190. BD*( 1) C 6 -Fe 13 2.27 0.89 0.040 23. BD ( 3) C 6 - O 11 / 50. RY*( 1) C 1 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 51. RY*( 2) C 1 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 59. RY*( 1) C 2 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 60. RY*( 2) C 2 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 68. RY*( 1) C 3 1.08 2.45 0.046 23. BD ( 3) C 6 - O 11 / 69. RY*( 2) C 3 3.68 3.96 0.108 23. BD ( 3) C 6 - O 11 / 77. RY*( 1) C 4 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 78. RY*( 2) C 4 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 86. RY*( 1) C 5 0.81 2.45 0.040 23. BD ( 3) C 6 - O 11 / 87. RY*( 2) C 5 1.39 3.96 0.066 23. BD ( 3) C 6 - O 11 / 95. RY*( 1) C 6 4.39 2.45 0.093 23. BD ( 3) C 6 - O 11 / 96. RY*( 2) C 6 1.49 3.96 0.069 23. BD ( 3) C 6 - O 11 /104. RY*( 1) O 7 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /113. RY*( 1) O 8 1.40 4.24 0.069 23. BD ( 3) C 6 - O 11 /114. RY*( 2) O 8 0.74 3.01 0.042 23. BD ( 3) C 6 - O 11 /122. RY*( 1) O 9 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /131. RY*( 1) O 10 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /140. RY*( 1) O 11 0.90 4.24 0.055 23. BD ( 3) C 6 - O 11 /141. RY*( 2) O 11 0.70 3.01 0.041 23. BD ( 3) C 6 - O 11 /149. RY*( 1) O 12 1.17 4.24 0.063 23. BD ( 3) C 6 - O 11 /158. RY*( 1)Fe 13 0.75 2.60 0.039 23. BD ( 3) C 6 - O 11 /160. RY*( 3)Fe 13 3.53 7.51 0.145 23. BD ( 3) C 6 - O 11 /170. BD*( 1) C 1 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /174. BD*( 1) C 2 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /182. BD*( 1) C 4 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /186. BD*( 1) C 5 -Fe 13 0.70 1.58 0.030 23. BD ( 3) C 6 - O 11 /190. BD*( 1) C 6 -Fe 13 2.04 1.58 0.051 24. BD ( 1) C 6 -Fe 13 / 50. RY*( 1) C 1 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 51. RY*( 2) C 1 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 59. RY*( 1) C 2 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 60. RY*( 2) C 2 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 68. RY*( 1) C 3 0.93 1.77 0.037 24. BD ( 1) C 6 -Fe 13 / 69. RY*( 2) C 3 1.11 3.28 0.055 24. BD ( 1) C 6 -Fe 13 / 77. RY*( 1) C 4 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 78. RY*( 2) C 4 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 86. RY*( 1) C 5 2.08 1.77 0.055 24. BD ( 1) C 6 -Fe 13 / 87. RY*( 2) C 5 1.87 3.28 0.071 24. BD ( 1) C 6 -Fe 13 / 95. RY*( 1) C 6 1.09 1.77 0.040 24. BD ( 1) C 6 -Fe 13 / 96. RY*( 2) C 6 1.39 3.28 0.062 24. BD ( 1) C 6 -Fe 13 /104. RY*( 1) O 7 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /105. RY*( 2) O 7 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /113. RY*( 1) O 8 1.35 3.56 0.063 24. BD ( 1) C 6 -Fe 13 /114. RY*( 2) O 8 0.59 2.32 0.034 24. BD ( 1) C 6 -Fe 13 /122. RY*( 1) O 9 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /123. RY*( 2) O 9 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /131. RY*( 1) O 10 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /132. RY*( 2) O 10 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /140. RY*( 1) O 11 5.00 3.56 0.122 24. BD ( 1) C 6 -Fe 13 /149. RY*( 1) O 12 1.12 3.56 0.058 24. BD ( 1) C 6 -Fe 13 /150. RY*( 2) O 12 0.62 2.32 0.035 24. BD ( 1) C 6 -Fe 13 /160. RY*( 3)Fe 13 3.21 6.82 0.135 24. BD ( 1) C 6 -Fe 13 /167. BD*( 1) C 1 - O 10 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /170. BD*( 1) C 1 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /171. BD*( 1) C 2 - O 9 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /174. BD*( 1) C 2 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /178. BD*( 1) C 3 -Fe 13 5.74 0.89 0.064 24. BD ( 1) C 6 -Fe 13 /179. BD*( 1) C 4 - O 12 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /182. BD*( 1) C 4 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /183. BD*( 1) C 5 - O 7 2.12 0.61 0.032 24. BD ( 1) C 6 -Fe 13 /186. BD*( 1) C 5 -Fe 13 2.27 0.89 0.040 24. BD ( 1) C 6 -Fe 13 /189. BD*( 3) C 6 - O 11 1.91 1.35 0.046 24. BD ( 1) C 6 -Fe 13 /190. BD*( 1) C 6 -Fe 13 3.22 0.89 0.048 25. CR ( 1) C 1 / 50. RY*( 1) C 1 0.50 11.38 0.068 25. CR ( 1) C 1 /132. RY*( 2) O 10 0.60 11.94 0.075 25. CR ( 1) C 1 /170. BD*( 1) C 1 -Fe 13 0.63 10.51 0.074 26. CR ( 1) C 2 / 59. RY*( 1) C 2 0.50 11.38 0.068 26. CR ( 1) C 2 /123. RY*( 2) O 9 0.60 11.94 0.075 26. CR ( 1) C 2 /174. BD*( 1) C 2 -Fe 13 0.63 10.51 0.074 27. CR ( 1) C 3 / 68. RY*( 1) C 3 0.50 11.38 0.068 27. CR ( 1) C 3 /114. RY*( 2) O 8 0.60 11.94 0.075 27. CR ( 1) C 3 /178. BD*( 1) C 3 -Fe 13 0.63 10.51 0.074 28. CR ( 1) C 4 / 77. RY*( 1) C 4 0.50 11.38 0.068 28. CR ( 1) C 4 /150. RY*( 2) O 12 0.60 11.94 0.075 28. CR ( 1) C 4 /182. BD*( 1) C 4 -Fe 13 0.63 10.51 0.074 29. CR ( 1) C 5 / 86. RY*( 1) C 5 0.50 11.38 0.068 29. CR ( 1) C 5 /105. RY*( 2) O 7 0.60 11.94 0.075 29. CR ( 1) C 5 /186. BD*( 1) C 5 -Fe 13 0.63 10.51 0.074 30. CR ( 1) C 6 / 95. RY*( 1) C 6 0.50 11.38 0.068 30. CR ( 1) C 6 /141. RY*( 2) O 11 0.60 11.94 0.075 30. CR ( 1) C 6 /190. BD*( 1) C 6 -Fe 13 0.63 10.51 0.074 31. CR ( 1) O 7 / 86. RY*( 1) C 5 7.90 20.16 0.358 31. CR ( 1) O 7 /186. BD*( 1) C 5 -Fe 13 0.78 19.29 0.112 32. CR ( 1) O 8 / 68. RY*( 1) C 3 7.90 20.16 0.358 32. CR ( 1) O 8 /178. BD*( 1) C 3 -Fe 13 0.78 19.29 0.112 33. CR ( 1) O 9 / 59. RY*( 1) C 2 7.90 20.16 0.358 33. CR ( 1) O 9 /174. BD*( 1) C 2 -Fe 13 0.78 19.29 0.112 34. CR ( 1) O 10 / 50. RY*( 1) C 1 7.90 20.16 0.358 34. CR ( 1) O 10 /170. BD*( 1) C 1 -Fe 13 0.78 19.29 0.112 35. CR ( 1) O 11 / 95. RY*( 1) C 6 7.90 20.16 0.358 35. CR ( 1) O 11 /190. BD*( 1) C 6 -Fe 13 0.78 19.29 0.112 36. CR ( 1) O 12 / 77. RY*( 1) C 4 7.90 20.16 0.358 36. CR ( 1) O 12 /182. BD*( 1) C 4 -Fe 13 0.78 19.29 0.112 37. CR ( 1)Fe 13 / 50. RY*( 1) C 1 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 51. RY*( 2) C 1 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 59. RY*( 1) C 2 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 60. RY*( 2) C 2 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 68. RY*( 1) C 3 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 69. RY*( 2) C 3 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 77. RY*( 1) C 4 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 78. RY*( 2) C 4 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 86. RY*( 1) C 5 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 87. RY*( 2) C 5 1.64 6.15 0.090 37. CR ( 1)Fe 13 / 95. RY*( 1) C 6 2.80 4.64 0.102 37. CR ( 1)Fe 13 / 96. RY*( 2) C 6 1.64 6.15 0.090 37. CR ( 1)Fe 13 /104. RY*( 1) O 7 0.63 6.43 0.057 37. CR ( 1)Fe 13 /113. RY*( 1) O 8 0.63 6.43 0.057 37. CR ( 1)Fe 13 /122. RY*( 1) O 9 0.63 6.43 0.057 37. CR ( 1)Fe 13 /131. RY*( 1) O 10 0.63 6.43 0.057 37. CR ( 1)Fe 13 /140. RY*( 1) O 11 0.63 6.43 0.057 37. CR ( 1)Fe 13 /149. RY*( 1) O 12 0.63 6.43 0.057 37. CR ( 1)Fe 13 /160. RY*( 3)Fe 13 3.25 9.69 0.159 37. CR ( 1)Fe 13 /169. BD*( 3) C 1 - O 10 2.95 4.22 0.100 37. CR ( 1)Fe 13 /173. BD*( 3) C 2 - O 9 2.95 4.22 0.100 37. CR ( 1)Fe 13 /177. BD*( 3) C 3 - O 8 2.95 4.22 0.100 37. CR ( 1)Fe 13 /181. BD*( 3) C 4 - O 12 2.95 4.22 0.100 37. CR ( 1)Fe 13 /185. BD*( 3) C 5 - O 7 2.95 4.22 0.100 37. CR ( 1)Fe 13 /189. BD*( 3) C 6 - O 11 2.95 4.22 0.100 38. CR ( 2)Fe 13 /177. BD*( 3) C 3 - O 8 1.27 3.09 0.056 38. CR ( 2)Fe 13 /189. BD*( 3) C 6 - O 11 1.27 3.09 0.056 39. CR ( 3)Fe 13 /173. BD*( 3) C 2 - O 9 1.27 3.09 0.056 39. CR ( 3)Fe 13 /185. BD*( 3) C 5 - O 7 1.27 3.09 0.056 40. CR ( 4)Fe 13 /169. BD*( 3) C 1 - O 10 1.27 3.09 0.056 40. CR ( 4)Fe 13 /181. BD*( 3) C 4 - O 12 1.27 3.09 0.056 41. LP ( 1) O 7 / 50. RY*( 1) C 1 0.81 1.92 0.035 41. LP ( 1) O 7 / 51. RY*( 2) C 1 1.42 3.43 0.063 41. LP ( 1) O 7 / 59. RY*( 1) C 2 0.90 1.92 0.037 41. LP ( 1) O 7 / 60. RY*( 2) C 2 1.41 3.43 0.062 41. LP ( 1) O 7 / 68. RY*( 1) C 3 0.81 1.92 0.035 41. LP ( 1) O 7 / 69. RY*( 2) C 3 1.42 3.43 0.063 41. LP ( 1) O 7 / 77. RY*( 1) C 4 0.81 1.92 0.035 41. LP ( 1) O 7 / 78. RY*( 2) C 4 1.42 3.43 0.063 41. LP ( 1) O 7 / 86. RY*( 1) C 5 15.23 1.92 0.153 41. LP ( 1) O 7 / 87. RY*( 2) C 5 0.71 3.43 0.044 41. LP ( 1) O 7 / 95. RY*( 1) C 6 0.81 1.92 0.035 41. LP ( 1) O 7 / 96. RY*( 2) C 6 1.42 3.43 0.063 41. LP ( 1) O 7 /104. RY*( 1) O 7 0.60 3.71 0.042 41. LP ( 1) O 7 /113. RY*( 1) O 8 0.97 3.71 0.054 41. LP ( 1) O 7 /122. RY*( 1) O 9 0.98 3.71 0.054 41. LP ( 1) O 7 /131. RY*( 1) O 10 0.97 3.71 0.054 41. LP ( 1) O 7 /140. RY*( 1) O 11 0.97 3.71 0.054 41. LP ( 1) O 7 /149. RY*( 1) O 12 0.97 3.71 0.054 41. LP ( 1) O 7 /160. RY*( 3)Fe 13 2.36 6.97 0.115 41. LP ( 1) O 7 /186. BD*( 1) C 5 -Fe 13 4.07 1.05 0.059 42. LP ( 1) O 8 / 50. RY*( 1) C 1 0.81 1.92 0.035 42. LP ( 1) O 8 / 51. RY*( 2) C 1 1.42 3.43 0.063 42. LP ( 1) O 8 / 59. RY*( 1) C 2 0.81 1.92 0.035 42. LP ( 1) O 8 / 60. RY*( 2) C 2 1.42 3.43 0.063 42. LP ( 1) O 8 / 68. RY*( 1) C 3 15.23 1.92 0.153 42. LP ( 1) O 8 / 69. RY*( 2) C 3 0.71 3.43 0.044 42. LP ( 1) O 8 / 77. RY*( 1) C 4 0.81 1.92 0.035 42. LP ( 1) O 8 / 78. RY*( 2) C 4 1.42 3.43 0.063 42. LP ( 1) O 8 / 86. RY*( 1) C 5 0.81 1.92 0.035 42. LP ( 1) O 8 / 87. RY*( 2) C 5 1.42 3.43 0.063 42. LP ( 1) O 8 / 95. RY*( 1) C 6 0.90 1.92 0.037 42. LP ( 1) O 8 / 96. RY*( 2) C 6 1.41 3.43 0.062 42. LP ( 1) O 8 /104. RY*( 1) O 7 0.97 3.71 0.054 42. LP ( 1) O 8 /113. RY*( 1) O 8 0.60 3.71 0.042 42. LP ( 1) O 8 /122. RY*( 1) O 9 0.97 3.71 0.054 42. LP ( 1) O 8 /131. RY*( 1) O 10 0.97 3.71 0.054 42. LP ( 1) O 8 /140. RY*( 1) O 11 0.98 3.71 0.054 42. LP ( 1) O 8 /149. RY*( 1) O 12 0.97 3.71 0.054 42. LP ( 1) O 8 /160. RY*( 3)Fe 13 2.36 6.97 0.115 42. LP ( 1) O 8 /178. BD*( 1) C 3 -Fe 13 4.07 1.05 0.059 43. LP ( 1) O 9 / 50. RY*( 1) C 1 0.81 1.92 0.035 43. LP ( 1) O 9 / 51. RY*( 2) C 1 1.42 3.43 0.063 43. LP ( 1) O 9 / 59. RY*( 1) C 2 15.23 1.92 0.153 43. LP ( 1) O 9 / 60. RY*( 2) C 2 0.71 3.43 0.044 43. LP ( 1) O 9 / 68. RY*( 1) C 3 0.81 1.92 0.035 43. LP ( 1) O 9 / 69. RY*( 2) C 3 1.42 3.43 0.063 43. LP ( 1) O 9 / 77. RY*( 1) C 4 0.81 1.92 0.035 43. LP ( 1) O 9 / 78. RY*( 2) C 4 1.42 3.43 0.063 43. LP ( 1) O 9 / 86. RY*( 1) C 5 0.90 1.92 0.037 43. LP ( 1) O 9 / 87. RY*( 2) C 5 1.41 3.43 0.062 43. LP ( 1) O 9 / 95. RY*( 1) C 6 0.81 1.92 0.035 43. LP ( 1) O 9 / 96. RY*( 2) C 6 1.42 3.43 0.063 43. LP ( 1) O 9 /104. RY*( 1) O 7 0.98 3.71 0.054 43. LP ( 1) O 9 /113. RY*( 1) O 8 0.97 3.71 0.054 43. LP ( 1) O 9 /122. RY*( 1) O 9 0.60 3.71 0.042 43. LP ( 1) O 9 /131. RY*( 1) O 10 0.97 3.71 0.054 43. LP ( 1) O 9 /140. RY*( 1) O 11 0.97 3.71 0.054 43. LP ( 1) O 9 /149. RY*( 1) O 12 0.97 3.71 0.054 43. LP ( 1) O 9 /160. RY*( 3)Fe 13 2.36 6.97 0.115 43. LP ( 1) O 9 /174. BD*( 1) C 2 -Fe 13 4.07 1.05 0.059 44. LP ( 1) O 10 / 50. RY*( 1) C 1 15.23 1.92 0.153 44. LP ( 1) O 10 / 51. RY*( 2) C 1 0.71 3.43 0.044 44. LP ( 1) O 10 / 59. RY*( 1) C 2 0.81 1.92 0.035 44. LP ( 1) O 10 / 60. RY*( 2) C 2 1.42 3.43 0.063 44. LP ( 1) O 10 / 68. RY*( 1) C 3 0.81 1.92 0.035 44. LP ( 1) O 10 / 69. RY*( 2) C 3 1.42 3.43 0.063 44. LP ( 1) O 10 / 77. RY*( 1) C 4 0.90 1.92 0.037 44. LP ( 1) O 10 / 78. RY*( 2) C 4 1.41 3.43 0.062 44. LP ( 1) O 10 / 86. RY*( 1) C 5 0.81 1.92 0.035 44. LP ( 1) O 10 / 87. RY*( 2) C 5 1.42 3.43 0.063 44. LP ( 1) O 10 / 95. RY*( 1) C 6 0.81 1.92 0.035 44. LP ( 1) O 10 / 96. RY*( 2) C 6 1.42 3.43 0.063 44. LP ( 1) O 10 /104. RY*( 1) O 7 0.97 3.71 0.054 44. LP ( 1) O 10 /113. RY*( 1) O 8 0.97 3.71 0.054 44. LP ( 1) O 10 /122. RY*( 1) O 9 0.97 3.71 0.054 44. LP ( 1) O 10 /131. RY*( 1) O 10 0.60 3.71 0.042 44. LP ( 1) O 10 /140. RY*( 1) O 11 0.97 3.71 0.054 44. LP ( 1) O 10 /149. RY*( 1) O 12 0.98 3.71 0.054 44. LP ( 1) O 10 /160. RY*( 3)Fe 13 2.36 6.97 0.115 44. LP ( 1) O 10 /170. BD*( 1) C 1 -Fe 13 4.07 1.05 0.059 45. LP ( 1) O 11 / 50. RY*( 1) C 1 0.81 1.92 0.035 45. LP ( 1) O 11 / 51. RY*( 2) C 1 1.42 3.43 0.063 45. LP ( 1) O 11 / 59. RY*( 1) C 2 0.81 1.92 0.035 45. LP ( 1) O 11 / 60. RY*( 2) C 2 1.42 3.43 0.063 45. LP ( 1) O 11 / 68. RY*( 1) C 3 0.90 1.92 0.037 45. LP ( 1) O 11 / 69. RY*( 2) C 3 1.41 3.43 0.062 45. LP ( 1) O 11 / 77. RY*( 1) C 4 0.81 1.92 0.035 45. LP ( 1) O 11 / 78. RY*( 2) C 4 1.42 3.43 0.063 45. LP ( 1) O 11 / 86. RY*( 1) C 5 0.81 1.92 0.035 45. LP ( 1) O 11 / 87. RY*( 2) C 5 1.42 3.43 0.063 45. LP ( 1) O 11 / 95. RY*( 1) C 6 15.23 1.92 0.153 45. LP ( 1) O 11 / 96. RY*( 2) C 6 0.71 3.43 0.044 45. LP ( 1) O 11 /104. RY*( 1) O 7 0.97 3.71 0.054 45. LP ( 1) O 11 /113. RY*( 1) O 8 0.98 3.71 0.054 45. LP ( 1) O 11 /122. RY*( 1) O 9 0.97 3.71 0.054 45. LP ( 1) O 11 /131. RY*( 1) O 10 0.97 3.71 0.054 45. LP ( 1) O 11 /140. RY*( 1) O 11 0.60 3.71 0.042 45. LP ( 1) O 11 /149. RY*( 1) O 12 0.97 3.71 0.054 45. LP ( 1) O 11 /160. RY*( 3)Fe 13 2.36 6.97 0.115 45. LP ( 1) O 11 /190. BD*( 1) C 6 -Fe 13 4.07 1.05 0.059 46. LP ( 1) O 12 / 50. RY*( 1) C 1 0.90 1.92 0.037 46. LP ( 1) O 12 / 51. RY*( 2) C 1 1.41 3.43 0.062 46. LP ( 1) O 12 / 59. RY*( 1) C 2 0.81 1.92 0.035 46. LP ( 1) O 12 / 60. RY*( 2) C 2 1.42 3.43 0.063 46. LP ( 1) O 12 / 68. RY*( 1) C 3 0.81 1.92 0.035 46. LP ( 1) O 12 / 69. RY*( 2) C 3 1.42 3.43 0.063 46. LP ( 1) O 12 / 77. RY*( 1) C 4 15.23 1.92 0.153 46. LP ( 1) O 12 / 78. RY*( 2) C 4 0.71 3.43 0.044 46. LP ( 1) O 12 / 86. RY*( 1) C 5 0.81 1.92 0.035 46. LP ( 1) O 12 / 87. RY*( 2) C 5 1.42 3.43 0.063 46. LP ( 1) O 12 / 95. RY*( 1) C 6 0.81 1.92 0.035 46. LP ( 1) O 12 / 96. RY*( 2) C 6 1.42 3.43 0.063 46. LP ( 1) O 12 /104. RY*( 1) O 7 0.97 3.71 0.054 46. LP ( 1) O 12 /113. RY*( 1) O 8 0.97 3.71 0.054 46. LP ( 1) O 12 /122. RY*( 1) O 9 0.97 3.71 0.054 46. LP ( 1) O 12 /131. RY*( 1) O 10 0.98 3.71 0.054 46. LP ( 1) O 12 /140. RY*( 1) O 11 0.97 3.71 0.054 46. LP ( 1) O 12 /149. RY*( 1) O 12 0.60 3.71 0.042 46. LP ( 1) O 12 /160. RY*( 3)Fe 13 2.36 6.97 0.115 46. LP ( 1) O 12 /182. BD*( 1) C 4 -Fe 13 4.07 1.05 0.059 47. LP ( 1)Fe 13 / 61. RY*( 3) C 2 0.97 1.21 0.031 47. LP ( 1)Fe 13 / 70. RY*( 3) C 3 0.97 1.21 0.031 47. LP ( 1)Fe 13 / 88. RY*( 3) C 5 0.97 1.21 0.031 47. LP ( 1)Fe 13 / 97. RY*( 3) C 6 0.97 1.21 0.031 47. LP ( 1)Fe 13 /171. BD*( 1) C 2 - O 9 4.22 0.36 0.036 47. LP ( 1)Fe 13 /175. BD*( 1) C 3 - O 8 4.22 0.36 0.036 47. LP ( 1)Fe 13 /183. BD*( 1) C 5 - O 7 4.22 0.36 0.036 47. LP ( 1)Fe 13 /187. BD*( 1) C 6 - O 11 4.22 0.36 0.036 48. LP ( 2)Fe 13 / 53. RY*( 4) C 1 0.97 1.21 0.031 48. LP ( 2)Fe 13 / 71. RY*( 4) C 3 0.97 1.21 0.031 48. LP ( 2)Fe 13 / 80. RY*( 4) C 4 0.97 1.21 0.031 48. LP ( 2)Fe 13 / 98. RY*( 4) C 6 0.97 1.21 0.031 48. LP ( 2)Fe 13 /167. BD*( 1) C 1 - O 10 4.22 0.36 0.036 48. LP ( 2)Fe 13 /176. BD*( 2) C 3 - O 8 4.22 0.36 0.036 48. LP ( 2)Fe 13 /179. BD*( 1) C 4 - O 12 4.22 0.36 0.036 48. LP ( 2)Fe 13 /188. BD*( 2) C 6 - O 11 4.22 0.36 0.036 49. LP ( 3)Fe 13 / 52. RY*( 3) C 1 0.97 1.21 0.031 49. LP ( 3)Fe 13 / 62. RY*( 4) C 2 0.97 1.21 0.031 49. LP ( 3)Fe 13 / 79. RY*( 3) C 4 0.97 1.21 0.031 49. LP ( 3)Fe 13 / 89. RY*( 4) C 5 0.97 1.21 0.031 49. LP ( 3)Fe 13 /168. BD*( 2) C 1 - O 10 4.22 0.36 0.036 49. LP ( 3)Fe 13 /172. BD*( 2) C 2 - O 9 4.22 0.36 0.036 49. LP ( 3)Fe 13 /180. BD*( 2) C 4 - O 12 4.22 0.36 0.036 49. LP ( 3)Fe 13 /184. BD*( 2) C 5 - O 7 4.22 0.36 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6O6Fe) 1. BD ( 1) C 1 - O 10 1.99730 -0.83502 2. BD ( 2) C 1 - O 10 1.99730 -0.83502 3. BD ( 3) C 1 - O 10 1.99381 -1.63790 50(g),78(r),160(v),170(g) 51(g),149(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),77(r),159(v) 131(g),59(r),68(r),86(r) 95(r),150(r),174(v),178(v) 186(v),190(v),132(g) 4. BD ( 1) C 1 -Fe 13 1.91852 -0.95477 182(g),131(v),160(g),170(g) 174(g),178(g),186(g),190(g) 172(v),176(v),184(v),188(v) 59(v),68(v),86(v),95(v) 169(g),60(v),69(v),87(v) 96(v),51(g),149(r),104(r) 113(r),122(r),140(r),78(v) 50(g),77(v),105(r),114(r) 123(r),141(r),150(r) 5. BD ( 1) C 2 - O 9 1.99730 -0.83502 6. BD ( 2) C 2 - O 9 1.99730 -0.83502 7. BD ( 3) C 2 - O 9 1.99381 -1.63790 59(g),87(r),160(v),174(g) 60(g),104(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),86(r),122(g) 50(r),68(r),77(r),95(r) 158(v),105(r),170(v),178(v) 182(v),190(v),123(g) 8. BD ( 1) C 2 -Fe 13 1.91852 -0.95477 186(g),122(v),160(g),174(g) 170(g),178(g),182(g),190(g) 168(v),175(v),180(v),187(v) 50(v),68(v),77(v),95(v) 173(g),51(v),69(v),78(v) 96(v),60(g),104(r),113(r) 131(r),140(r),149(r),87(v) 59(g),86(v),114(r),132(r) 141(r),150(r),105(r) 9. BD ( 1) C 3 - O 8 1.99730 -0.83502 10. BD ( 2) C 3 - O 8 1.99730 -0.83502 11. BD ( 3) C 3 - O 8 1.99381 -1.63790 68(g),96(r),160(v),178(g) 69(g),140(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),95(r),113(g) 50(r),59(r),77(r),86(r) 158(v),141(r),170(v),174(v) 182(v),186(v),114(g) 12. BD ( 1) C 3 -Fe 13 1.91852 -0.95477 190(g),113(v),160(g),178(g) 170(g),174(g),182(g),186(g) 167(v),171(v),179(v),183(v) 50(v),59(v),77(v),86(v) 177(g),51(v),60(v),78(v) 87(v),69(g),140(r),104(r) 122(r),131(r),149(r),96(v) 68(g),95(v),105(r),123(r) 132(r),150(r),141(r) 13. BD ( 1) C 4 - O 12 1.99730 -0.83502 14. BD ( 2) C 4 - O 12 1.99730 -0.83502 15. BD ( 3) C 4 - O 12 1.99381 -1.63790 77(g),51(r),160(v),182(g) 78(g),131(r),60(r),69(r) 87(r),96(r),104(r),113(r) 122(r),140(r),50(r),159(v) 149(g),59(r),68(r),86(r) 95(r),132(r),174(v),178(v) 186(v),190(v),150(g) 16. BD ( 1) C 4 -Fe 13 1.91852 -0.95477 170(g),149(v),160(g),182(g) 174(g),178(g),186(g),190(g) 172(v),176(v),184(v),188(v) 59(v),68(v),86(v),95(v) 181(g),60(v),69(v),87(v) 96(v),78(g),131(r),104(r) 113(r),122(r),140(r),51(v) 77(g),50(v),105(r),114(r) 123(r),141(r),132(r) 17. BD ( 1) C 5 - O 7 1.99730 -0.83502 18. BD ( 2) C 5 - O 7 1.99730 -0.83502 19. BD ( 3) C 5 - O 7 1.99381 -1.63790 86(g),60(r),160(v),186(g) 87(g),122(r),51(r),69(r) 78(r),96(r),113(r),131(r) 140(r),149(r),59(r),104(g) 50(r),68(r),77(r),95(r) 158(v),123(r),170(v),178(v) 182(v),190(v),105(g) 20. BD ( 1) C 5 -Fe 13 1.91852 -0.95477 174(g),104(v),160(g),186(g) 170(g),178(g),182(g),190(g) 168(v),175(v),180(v),187(v) 50(v),68(v),77(v),95(v) 185(g),51(v),69(v),78(v) 96(v),87(g),122(r),113(r) 131(r),140(r),149(r),60(v) 86(g),59(v),114(r),132(r) 141(r),150(r),123(r) 21. BD ( 1) C 6 - O 11 1.99730 -0.83502 22. BD ( 2) C 6 - O 11 1.99730 -0.83502 23. BD ( 3) C 6 - O 11 1.99381 -1.63790 95(g),69(r),160(v),190(g) 96(g),113(r),51(r),60(r) 78(r),87(r),104(r),122(r) 131(r),149(r),68(r),140(g) 50(r),59(r),77(r),86(r) 158(v),114(r),170(v),174(v) 182(v),186(v),141(g) 24. BD ( 1) C 6 -Fe 13 1.91852 -0.95477 178(g),140(v),160(g),190(g) 170(g),174(g),182(g),186(g) 167(v),171(v),179(v),183(v) 50(v),59(v),77(v),86(v) 189(g),51(v),60(v),78(v) 87(v),96(g),113(r),104(r) 122(r),131(r),149(r),69(v) 95(g),68(v),105(r),123(r) 132(r),150(r),114(r) 25. CR ( 1) C 1 1.99894 -10.56952 170(g),132(v),50(g) 26. CR ( 1) C 2 1.99894 -10.56952 174(g),123(v),59(g) 27. CR ( 1) C 3 1.99894 -10.56952 178(g),114(v),68(g) 28. CR ( 1) C 4 1.99894 -10.56952 182(g),150(v),77(g) 29. CR ( 1) C 5 1.99894 -10.56952 186(g),105(v),86(g) 30. CR ( 1) C 6 1.99894 -10.56952 190(g),141(v),95(g) 31. CR ( 1) O 7 1.99965 -19.34664 86(v),186(v) 32. CR ( 1) O 8 1.99965 -19.34664 68(v),178(v) 33. CR ( 1) O 9 1.99965 -19.34664 59(v),174(v) 34. CR ( 1) O 10 1.99965 -19.34664 50(v),170(v) 35. CR ( 1) O 11 1.99965 -19.34664 95(v),190(v) 36. CR ( 1) O 12 1.99965 -19.34664 77(v),182(v) 37. CR ( 1)Fe 13 1.99034 -3.82419 160(g),169(v),173(v),177(v) 181(v),185(v),189(v),50(v) 59(v),68(v),77(v),86(v) 95(v),51(v),60(v),69(v) 78(v),87(v),96(v),104(r) 113(r),122(r),131(r),140(r) 149(r) 38. CR ( 2)Fe 13 1.99748 -2.69570 177(v),189(v) 39. CR ( 3)Fe 13 1.99748 -2.69570 173(v),185(v) 40. CR ( 4)Fe 13 1.99748 -2.69570 169(v),181(v) 41. LP ( 1) O 7 1.98067 -1.10712 86(v),186(v),160(r),51(r) 69(r),78(r),96(r),60(r) 122(r),113(r),131(r),140(r) 149(r),59(r),50(r),68(r) 77(r),95(r),87(v),104(g) 42. LP ( 1) O 8 1.98067 -1.10712 68(v),178(v),160(r),51(r) 60(r),78(r),87(r),96(r) 140(r),104(r),122(r),131(r) 149(r),95(r),50(r),59(r) 77(r),86(r),69(v),113(g) 43. LP ( 1) O 9 1.98067 -1.10712 59(v),174(v),160(r),51(r) 69(r),78(r),96(r),87(r) 104(r),113(r),131(r),140(r) 149(r),86(r),50(r),68(r) 77(r),95(r),60(v),122(g) 44. LP ( 1) O 10 1.98067 -1.10712 50(v),170(v),160(r),60(r) 69(r),87(r),96(r),78(r) 149(r),104(r),113(r),122(r) 140(r),77(r),59(r),68(r) 86(r),95(r),51(v),131(g) 45. LP ( 1) O 11 1.98067 -1.10712 95(v),190(v),160(r),51(r) 60(r),78(r),87(r),69(r) 113(r),104(r),122(r),131(r) 149(r),68(r),50(r),59(r) 77(r),86(r),96(v),140(g) 46. LP ( 1) O 12 1.98067 -1.10712 77(v),182(v),160(r),60(r) 69(r),87(r),96(r),51(r) 131(r),104(r),113(r),122(r) 140(r),50(r),59(r),68(r) 86(r),95(r),78(v),149(g) 47. LP ( 1)Fe 13 1.90762 -0.71173 171(v),175(v),183(v),187(v) 61(v),70(v),88(v),97(v) 48. LP ( 2)Fe 13 1.90762 -0.71173 167(v),176(v),179(v),188(v) 53(v),71(v),80(v),98(v) 49. LP ( 3)Fe 13 1.90762 -0.71173 168(v),172(v),180(v),184(v) 52(v),62(v),79(v),89(v) 50. RY*( 1) C 1 0.01466 0.81245 51. RY*( 2) C 1 0.00211 2.32130 52. RY*( 3) C 1 0.00140 0.50038 53. RY*( 4) C 1 0.00140 0.50038 54. RY*( 5) C 1 0.00042 1.77515 55. RY*( 6) C 1 0.00042 1.77515 56. RY*( 7) C 1 0.00010 2.31880 57. RY*( 8) C 1 0.00002 1.37732 58. RY*( 9) C 1 0.00001 1.33081 59. RY*( 1) C 2 0.01466 0.81245 60. RY*( 2) C 2 0.00211 2.32130 61. RY*( 3) C 2 0.00140 0.50038 62. RY*( 4) C 2 0.00140 0.50038 63. RY*( 5) C 2 0.00042 1.77515 64. RY*( 6) C 2 0.00042 1.77515 65. RY*( 7) C 2 0.00010 2.31880 66. RY*( 8) C 2 0.00002 1.37732 67. RY*( 9) C 2 0.00001 1.33081 68. RY*( 1) C 3 0.01466 0.81245 69. RY*( 2) C 3 0.00211 2.32130 70. RY*( 3) C 3 0.00140 0.50038 71. RY*( 4) C 3 0.00140 0.50038 72. RY*( 5) C 3 0.00042 1.77515 73. RY*( 6) C 3 0.00042 1.77515 74. RY*( 7) C 3 0.00010 2.31880 75. RY*( 8) C 3 0.00002 1.37732 76. RY*( 9) C 3 0.00001 1.33081 77. RY*( 1) C 4 0.01466 0.81245 78. RY*( 2) C 4 0.00211 2.32130 79. RY*( 3) C 4 0.00140 0.50038 80. RY*( 4) C 4 0.00140 0.50038 81. RY*( 5) C 4 0.00042 1.77515 82. RY*( 6) C 4 0.00042 1.77515 83. RY*( 7) C 4 0.00010 2.31880 84. RY*( 8) C 4 0.00002 1.37732 85. RY*( 9) C 4 0.00001 1.33081 86. RY*( 1) C 5 0.01466 0.81245 87. RY*( 2) C 5 0.00211 2.32130 88. RY*( 3) C 5 0.00140 0.50038 89. RY*( 4) C 5 0.00140 0.50038 90. RY*( 5) C 5 0.00042 1.77515 91. RY*( 6) C 5 0.00042 1.77515 92. RY*( 7) C 5 0.00010 2.31880 93. RY*( 8) C 5 0.00002 1.37732 94. RY*( 9) C 5 0.00001 1.33081 95. RY*( 1) C 6 0.01466 0.81245 96. RY*( 2) C 6 0.00211 2.32130 97. RY*( 3) C 6 0.00140 0.50038 98. RY*( 4) C 6 0.00140 0.50038 99. RY*( 5) C 6 0.00042 1.77515 100. RY*( 6) C 6 0.00042 1.77515 101. RY*( 7) C 6 0.00010 2.31880 102. RY*( 8) C 6 0.00002 1.37732 103. RY*( 9) C 6 0.00001 1.33081 104. RY*( 1) O 7 0.00133 2.60701 105. RY*( 2) O 7 0.00012 1.36805 106. RY*( 3) O 7 0.00004 0.87540 107. RY*( 4) O 7 0.00004 0.87540 108. RY*( 5) O 7 0.00002 2.26730 109. RY*( 6) O 7 0.00001 1.26647 110. RY*( 7) O 7 0.00001 1.26647 111. RY*( 8) O 7 0.00000 1.35271 112. RY*( 9) O 7 0.00000 1.35317 113. RY*( 1) O 8 0.00133 2.60701 114. RY*( 2) O 8 0.00012 1.36805 115. RY*( 3) O 8 0.00004 0.87540 116. RY*( 4) O 8 0.00004 0.87540 117. RY*( 5) O 8 0.00002 2.26730 118. RY*( 6) O 8 0.00001 1.26647 119. RY*( 7) O 8 0.00001 1.26647 120. RY*( 8) O 8 0.00000 1.35271 121. RY*( 9) O 8 0.00000 1.35317 122. RY*( 1) O 9 0.00133 2.60701 123. RY*( 2) O 9 0.00012 1.36805 124. RY*( 3) O 9 0.00004 0.87540 125. RY*( 4) O 9 0.00004 0.87540 126. RY*( 5) O 9 0.00002 2.26730 127. RY*( 6) O 9 0.00001 1.26647 128. RY*( 7) O 9 0.00001 1.26647 129. RY*( 8) O 9 0.00000 1.35271 130. RY*( 9) O 9 0.00000 1.35317 131. RY*( 1) O 10 0.00133 2.60701 132. RY*( 2) O 10 0.00012 1.36805 133. RY*( 3) O 10 0.00004 0.87540 134. RY*( 4) O 10 0.00004 0.87540 135. RY*( 5) O 10 0.00002 2.26730 136. RY*( 6) O 10 0.00001 1.26647 137. RY*( 7) O 10 0.00001 1.26647 138. RY*( 8) O 10 0.00000 1.35317 139. RY*( 9) O 10 0.00000 1.35271 140. RY*( 1) O 11 0.00133 2.60701 141. RY*( 2) O 11 0.00012 1.36805 142. RY*( 3) O 11 0.00004 0.87540 143. RY*( 4) O 11 0.00004 0.87540 144. RY*( 5) O 11 0.00002 2.26730 145. RY*( 6) O 11 0.00001 1.26647 146. RY*( 7) O 11 0.00001 1.26647 147. RY*( 8) O 11 0.00000 1.35271 148. RY*( 9) O 11 0.00000 1.35317 149. RY*( 1) O 12 0.00133 2.60701 150. RY*( 2) O 12 0.00012 1.36805 151. RY*( 3) O 12 0.00004 0.87540 152. RY*( 4) O 12 0.00004 0.87540 153. RY*( 5) O 12 0.00002 2.26730 154. RY*( 6) O 12 0.00001 1.26647 155. RY*( 7) O 12 0.00001 1.26647 156. RY*( 8) O 12 0.00000 1.35317 157. RY*( 9) O 12 0.00000 1.35271 158. RY*( 1)Fe 13 0.00286 0.96042 159. RY*( 2)Fe 13 0.00286 0.96042 160. RY*( 3)Fe 13 0.00261 5.86787 161. RY*( 4)Fe 13 0.00066 0.28870 162. RY*( 5)Fe 13 0.00066 0.28870 163. RY*( 6)Fe 13 0.00066 0.28870 164. RY*( 7)Fe 13 0.00003 0.34735 165. RY*( 8)Fe 13 0.00003 0.34735 166. RY*( 9)Fe 13 0.00003 0.34735 167. BD*( 1) C 1 - O 10 0.03455 -0.34735 168. BD*( 2) C 1 - O 10 0.03455 -0.34735 169. BD*( 3) C 1 - O 10 0.00429 0.39755 170. BD*( 1) C 1 -Fe 13 0.06561 -0.06144 171. BD*( 1) C 2 - O 9 0.03455 -0.34735 172. BD*( 2) C 2 - O 9 0.03455 -0.34735 173. BD*( 3) C 2 - O 9 0.00429 0.39755 174. BD*( 1) C 2 -Fe 13 0.06561 -0.06144 175. BD*( 1) C 3 - O 8 0.03455 -0.34735 176. BD*( 2) C 3 - O 8 0.03455 -0.34735 177. BD*( 3) C 3 - O 8 0.00429 0.39755 178. BD*( 1) C 3 -Fe 13 0.06561 -0.06144 179. BD*( 1) C 4 - O 12 0.03455 -0.34735 180. BD*( 2) C 4 - O 12 0.03455 -0.34735 181. BD*( 3) C 4 - O 12 0.00429 0.39755 182. BD*( 1) C 4 -Fe 13 0.06561 -0.06144 183. BD*( 1) C 5 - O 7 0.03455 -0.34735 184. BD*( 2) C 5 - O 7 0.03455 -0.34735 185. BD*( 3) C 5 - O 7 0.00429 0.39755 186. BD*( 1) C 5 -Fe 13 0.06561 -0.06144 187. BD*( 1) C 6 - O 11 0.03455 -0.34735 188. BD*( 2) C 6 - O 11 0.03455 -0.34735 189. BD*( 3) C 6 - O 11 0.00429 0.39755 190. BD*( 1) C 6 -Fe 13 0.06561 -0.06144 ------------------------------- Total Lewis 107.02286 ( 99.0952%) Valence non-Lewis 0.83402 ( 0.7722%) Rydberg non-Lewis 0.14312 ( 0.1325%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 2.00000 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 --- -10.5131 -10.5130 -10.5130 -0.0009 -0.0004 -0.0002 Low frequencies --- 82.0308 82.0308 82.0308 Diagonal vibrational polarizability: 9.5450075 9.5450079 9.5450080 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 -- 82.0308 82.0308 82.0308 Red. masses -- 15.4636 15.4636 15.4636 Frc consts -- 0.0613 0.0613 0.0613 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 2 6 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 3 6 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.18 4 6 -0.18 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 5 6 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 6 6 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.18 7 8 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 8 8 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 -0.47 9 8 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 10 8 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 -0.47 12 8 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 100.0870 100.0870 100.0870 Red. masses -- 15.6021 15.6021 15.6021 Frc consts -- 0.0921 0.0921 0.0921 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.16 0.00 0.16 0.00 0.00 2 6 0.16 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 3 6 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.16 4 6 0.00 0.00 0.00 0.00 -0.16 0.00 -0.16 0.00 0.00 5 6 -0.16 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 6 6 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 7 8 -0.47 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 8 8 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.47 9 8 0.47 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.47 0.00 0.47 0.00 0.00 11 8 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 12 8 0.00 0.00 0.00 0.00 -0.47 0.00 -0.47 0.00 0.00 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 122.6114 122.6115 122.6115 Red. masses -- 17.4887 17.4887 17.4887 Frc consts -- 0.1549 0.1549 0.1549 IR Inten -- 0.6219 0.6219 0.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.25 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.25 0.00 0.00 4 6 0.00 0.00 -0.25 0.00 -0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 -0.25 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.25 0.00 0.00 7 8 0.00 0.00 0.42 0.00 -0.25 0.00 0.42 0.00 0.00 8 8 0.00 0.00 0.42 0.00 0.42 0.00 -0.25 0.00 0.00 9 8 0.00 0.00 0.42 0.00 -0.25 0.00 0.42 0.00 0.00 10 8 0.00 0.00 -0.25 0.00 0.42 0.00 0.42 0.00 0.00 11 8 0.00 0.00 0.42 0.00 0.42 0.00 -0.25 0.00 0.00 12 8 0.00 0.00 -0.25 0.00 0.42 0.00 0.42 0.00 0.00 13 26 0.00 0.00 -0.22 0.00 -0.22 0.00 -0.22 0.00 0.00 10 11 12 A1G EG EG Frequencies -- 302.3701 312.0068 312.0068 Red. masses -- 14.0633 14.0568 14.0568 Frc consts -- 0.7576 0.8062 0.8062 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 0.28 2 6 0.00 0.28 0.00 0.00 -0.10 0.00 0.00 -0.39 0.00 3 6 0.28 0.00 0.00 0.39 0.00 0.00 0.11 0.00 0.00 4 6 0.00 0.00 -0.28 0.00 0.00 0.29 0.00 0.00 -0.28 5 6 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 0.39 0.00 6 6 -0.28 0.00 0.00 -0.39 0.00 0.00 -0.11 0.00 0.00 7 8 0.00 -0.29 0.00 0.00 0.10 0.00 0.00 0.40 0.00 8 8 0.29 0.00 0.00 0.40 0.00 0.00 0.11 0.00 0.00 9 8 0.00 0.29 0.00 0.00 -0.10 0.00 0.00 -0.40 0.00 10 8 0.00 0.00 0.29 0.00 0.00 -0.30 0.00 0.00 0.29 11 8 -0.29 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 0.00 12 8 0.00 0.00 -0.29 0.00 0.00 0.30 0.00 0.00 -0.29 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 T1G T1G T1G Frequencies -- 325.9795 325.9795 325.9795 Red. masses -- 12.7354 12.7354 12.7354 Frc consts -- 0.7973 0.7973 0.7973 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 2 6 0.00 0.00 0.00 0.45 0.00 0.00 0.00 0.00 -0.45 3 6 0.00 0.00 -0.45 0.00 -0.45 0.00 0.00 0.00 0.00 4 6 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 5 6 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 0.45 6 6 0.00 0.00 0.45 0.00 0.45 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.00 -0.21 8 8 0.00 0.00 0.21 0.00 0.21 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.21 10 8 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 11 8 0.00 0.00 -0.21 0.00 -0.21 0.00 0.00 0.00 0.00 12 8 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 337.9963 337.9963 337.9963 Red. masses -- 17.0841 17.0841 17.0841 Frc consts -- 1.1499 1.1499 1.1499 IR Inten -- 3.0808 3.0808 3.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.27 0.00 -0.16 0.30 -0.24 0.00 0.00 2 6 0.00 -0.30 -0.16 0.00 0.27 -0.18 -0.24 0.00 0.00 3 6 0.00 0.18 -0.16 0.00 -0.16 -0.18 0.40 0.00 0.00 4 6 0.00 0.18 0.27 0.00 -0.16 0.30 -0.24 0.00 0.00 5 6 0.00 -0.30 -0.16 0.00 0.27 -0.18 -0.24 0.00 0.00 6 6 0.00 0.18 -0.16 0.00 -0.16 -0.18 0.40 0.00 0.00 7 8 0.00 -0.31 0.05 0.00 0.28 0.06 0.08 0.00 0.00 8 8 0.00 -0.06 0.05 0.00 0.05 0.06 0.41 0.00 0.00 9 8 0.00 -0.31 0.05 0.00 0.28 0.06 0.08 0.00 0.00 10 8 0.00 -0.06 0.28 0.00 0.05 0.31 0.08 0.00 0.00 11 8 0.00 -0.06 0.05 0.00 0.05 0.06 0.41 0.00 0.00 12 8 0.00 -0.06 0.28 0.00 0.05 0.31 0.08 0.00 0.00 13 26 0.00 0.21 -0.19 0.00 -0.19 -0.21 -0.29 0.00 0.00 19 20 21 T2U T2U T2U Frequencies -- 472.9610 472.9610 472.9610 Red. masses -- 12.3175 12.3175 12.3175 Frc consts -- 1.6234 1.6234 1.6234 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.00 2 6 -0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.48 0.00 4 6 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.00 5 6 -0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.48 0.00 7 8 0.14 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.14 0.00 9 8 0.14 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 10 8 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.14 0.00 12 8 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 497.8216 497.8216 497.8216 Red. masses -- 12.2310 12.2310 12.2310 Frc consts -- 1.7859 1.7859 1.7859 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 2 6 0.00 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.49 3 6 0.00 0.00 0.49 0.00 0.49 0.00 0.00 0.00 0.00 4 6 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 5 6 0.00 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 -0.49 6 6 0.00 0.00 -0.49 0.00 -0.49 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.12 8 8 0.00 0.00 -0.12 0.00 -0.12 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 -0.12 10 8 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 11 8 0.00 0.00 0.12 0.00 0.12 0.00 0.00 0.00 0.00 12 8 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 578.9032 578.9032 578.9032 Red. masses -- 16.3314 16.3314 16.3314 Frc consts -- 3.2247 3.2247 3.2247 IR Inten -- 78.7092 78.7092 78.7092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.46 0.00 0.00 0.02 0.04 0.46 0.00 0.00 2 6 0.00 0.04 -0.02 0.00 0.00 0.46 0.46 0.00 0.00 3 6 0.00 0.46 -0.02 0.00 0.02 0.46 0.04 0.00 0.00 4 6 0.00 0.46 0.00 0.00 0.02 0.04 0.46 0.00 0.00 5 6 0.00 0.04 -0.02 0.00 0.00 0.46 0.46 0.00 0.00 6 6 0.00 0.46 -0.02 0.00 0.02 0.46 0.04 0.00 0.00 7 8 0.00 0.04 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 8 8 0.00 -0.11 0.00 0.00 0.00 -0.11 0.04 0.00 0.00 9 8 0.00 0.04 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 10 8 0.00 -0.11 0.00 0.00 0.00 0.04 -0.11 0.00 0.00 11 8 0.00 -0.11 0.00 0.00 0.00 -0.11 0.04 0.00 0.00 12 8 0.00 -0.11 0.00 0.00 0.00 0.04 -0.11 0.00 0.00 13 26 0.00 -0.31 0.01 0.00 -0.01 -0.31 -0.31 0.00 0.00 28 29 30 T1U T1U T1U Frequencies -- 2297.3224 2297.3224 2297.3224 Red. masses -- 13.4087 13.4087 13.4087 Frc consts -- 41.6947 41.6947 41.6947 IR Inten -- 271.7463 271.7463 271.7463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.24 0.00 0.00 0.51 0.00 0.00 -0.02 2 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.57 0.00 3 6 0.51 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.00 -0.24 0.00 0.00 0.51 0.00 0.00 -0.02 5 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.57 0.00 6 6 0.51 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 7 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.42 0.00 8 8 -0.38 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.42 0.00 10 8 0.00 0.00 0.18 0.00 0.00 -0.38 0.00 0.00 0.01 11 8 -0.38 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.18 0.00 0.00 -0.38 0.00 0.00 0.01 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 2304.7079 2304.7079 2322.3920 Red. masses -- 13.3845 13.3845 13.3786 Frc consts -- 41.8875 41.8875 42.5140 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.37 0.00 0.00 -0.29 0.00 0.00 0.33 2 6 0.00 -0.07 0.00 0.00 0.46 0.00 0.00 0.33 0.00 3 6 0.43 0.00 0.00 -0.17 0.00 0.00 0.33 0.00 0.00 4 6 0.00 0.00 0.37 0.00 0.00 0.29 0.00 0.00 -0.33 5 6 0.00 0.07 0.00 0.00 -0.46 0.00 0.00 -0.33 0.00 6 6 -0.43 0.00 0.00 0.17 0.00 0.00 -0.33 0.00 0.00 7 8 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 0.24 0.00 8 8 -0.32 0.00 0.00 0.12 0.00 0.00 -0.24 0.00 0.00 9 8 0.00 0.05 0.00 0.00 -0.34 0.00 0.00 -0.24 0.00 10 8 0.00 0.00 0.27 0.00 0.00 0.21 0.00 0.00 -0.24 11 8 0.32 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 12 8 0.00 0.00 -0.27 0.00 0.00 -0.21 0.00 0.00 0.24 13 26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 26 and mass 55.93494 Molecular mass: 223.90443 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2796.508282796.508282796.50828 X 0.75815 0.65208 0.00000 Y -0.65208 0.75815 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) 0.03097 0.03097 0.03097 Rotational constants (GHZ): 0.64536 0.64536 0.64536 Zero-point vibrational energy 133415.5 (Joules/Mol) 31.88707 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.02 118.02 118.02 144.00 144.00 (Kelvin) 144.00 176.41 176.41 176.41 435.04 448.91 448.91 469.01 469.01 469.01 486.30 486.30 486.30 680.48 680.48 680.48 716.25 716.25 716.25 832.91 832.91 832.91 3305.33 3305.33 3305.33 3315.96 3315.96 3341.40 Zero-point correction= 0.050815 (Hartree/Particle) Thermal correction to Energy= 0.065684 Thermal correction to Enthalpy= 0.066628 Thermal correction to Gibbs Free Energy= 0.011713 Sum of electronic and zero-point Energies= -802.698746 Sum of electronic and thermal Energies= -802.683878 Sum of electronic and thermal Enthalpies= -802.682934 Sum of electronic and thermal Free Energies= -802.737849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.217 49.071 115.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.121 Rotational 0.889 2.981 25.144 Vibrational 39.440 43.110 48.314 Vibration 1 0.600 1.961 3.842 Vibration 2 0.600 1.961 3.842 Vibration 3 0.600 1.961 3.842 Vibration 4 0.604 1.949 3.453 Vibration 5 0.604 1.949 3.453 Vibration 6 0.604 1.949 3.453 Vibration 7 0.610 1.930 3.059 Vibration 8 0.610 1.930 3.059 Vibration 9 0.610 1.930 3.059 Vibration 10 0.694 1.669 1.404 Vibration 11 0.700 1.651 1.352 Vibration 12 0.700 1.651 1.352 Vibration 13 0.710 1.624 1.280 Vibration 14 0.710 1.624 1.280 Vibration 15 0.710 1.624 1.280 Vibration 16 0.718 1.600 1.222 Vibration 17 0.718 1.600 1.222 Vibration 18 0.718 1.600 1.222 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 1.255 0.664 Vibration 23 0.853 1.255 0.664 Vibration 24 0.853 1.255 0.664 Vibration 25 0.935 1.077 0.487 Vibration 26 0.935 1.077 0.487 Vibration 27 0.935 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.409750D-05 -5.387481 -12.405132 Total V=0 0.968005D+18 17.985878 41.414014 Vib (Bot) 0.446078D-18 -18.350589 -42.253793 Vib (Bot) 1 0.250976D+01 0.399633 0.920189 Vib (Bot) 2 0.250976D+01 0.399633 0.920189 Vib (Bot) 3 0.250976D+01 0.399633 0.920189 Vib (Bot) 4 0.205046D+01 0.311851 0.718064 Vib (Bot) 5 0.205046D+01 0.311851 0.718064 Vib (Bot) 6 0.205046D+01 0.311851 0.718064 Vib (Bot) 7 0.166569D+01 0.221594 0.510239 Vib (Bot) 8 0.166569D+01 0.221594 0.510239 Vib (Bot) 9 0.166569D+01 0.221594 0.510239 Vib (Bot) 10 0.628112D+00 -0.201963 -0.465037 Vib (Bot) 11 0.605346D+00 -0.217996 -0.501954 Vib (Bot) 12 0.605346D+00 -0.217996 -0.501954 Vib (Bot) 13 0.574595D+00 -0.240638 -0.554090 Vib (Bot) 14 0.574595D+00 -0.240638 -0.554090 Vib (Bot) 15 0.574595D+00 -0.240638 -0.554090 Vib (Bot) 16 0.550064D+00 -0.259587 -0.597720 Vib (Bot) 17 0.550064D+00 -0.259587 -0.597720 Vib (Bot) 18 0.550064D+00 -0.259587 -0.597720 Vib (Bot) 19 0.355744D+00 -0.448863 -1.033545 Vib (Bot) 20 0.355744D+00 -0.448863 -1.033545 Vib (Bot) 21 0.355744D+00 -0.448863 -1.033545 Vib (Bot) 22 0.330782D+00 -0.480458 -1.106295 Vib (Bot) 23 0.330782D+00 -0.480458 -1.106295 Vib (Bot) 24 0.330782D+00 -0.480458 -1.106295 Vib (Bot) 25 0.263515D+00 -0.579195 -1.333646 Vib (Bot) 26 0.263515D+00 -0.579195 -1.333646 Vib (Bot) 27 0.263515D+00 -0.579195 -1.333646 Vib (V=0) 0.105383D+06 5.022769 11.565353 Vib (V=0) 1 0.305909D+01 0.485592 1.118116 Vib (V=0) 2 0.305908D+01 0.485592 1.118116 Vib (V=0) 3 0.305908D+01 0.485592 1.118116 Vib (V=0) 4 0.261054D+01 0.416731 0.959557 Vib (V=0) 5 0.261054D+01 0.416730 0.959557 Vib (V=0) 6 0.261054D+01 0.416730 0.959557 Vib (V=0) 7 0.223912D+01 0.350077 0.806081 Vib (V=0) 8 0.223912D+01 0.350077 0.806081 Vib (V=0) 9 0.223912D+01 0.350076 0.806081 Vib (V=0) 10 0.130282D+01 0.114885 0.264534 Vib (V=0) 11 0.128514D+01 0.108950 0.250867 Vib (V=0) 12 0.128514D+01 0.108950 0.250867 Vib (V=0) 13 0.126168D+01 0.100950 0.232446 Vib (V=0) 14 0.126168D+01 0.100950 0.232446 Vib (V=0) 15 0.126168D+01 0.100950 0.232446 Vib (V=0) 16 0.124335D+01 0.094594 0.217810 Vib (V=0) 17 0.124335D+01 0.094594 0.217810 Vib (V=0) 18 0.124335D+01 0.094594 0.217810 Vib (V=0) 19 0.111364D+01 0.046745 0.107634 Vib (V=0) 20 0.111364D+01 0.046745 0.107634 Vib (V=0) 21 0.111364D+01 0.046745 0.107634 Vib (V=0) 22 0.109951D+01 0.041201 0.094868 Vib (V=0) 23 0.109951D+01 0.041201 0.094868 Vib (V=0) 24 0.109951D+01 0.041201 0.094868 Vib (V=0) 25 0.106519D+01 0.027427 0.063153 Vib (V=0) 26 0.106519D+01 0.027427 0.063153 Vib (V=0) 27 0.106519D+01 0.027427 0.063153 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131689D+09 8.119549 18.695953 Rotational 0.697524D+05 4.843559 11.152708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000007800 2 6 0.000000000 -0.000007800 0.000000000 3 6 -0.000007800 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000007800 5 6 0.000000000 0.000007800 0.000000000 6 6 0.000007800 0.000000000 0.000000000 7 8 0.000000000 -0.000010516 0.000000000 8 8 0.000010516 0.000000000 0.000000000 9 8 0.000000000 0.000010516 0.000000000 10 8 0.000000000 0.000000000 0.000010516 11 8 -0.000010516 0.000000000 0.000000000 12 8 0.000000000 0.000000000 -0.000010516 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010516 RMS 0.000005135 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010516 RMS 0.000003762 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 --- 0.03860 0.04400 0.04457 0.04653 0.04738 Eigenvalues --- 0.04807 0.04967 0.05569 0.05907 0.06126 Eigenvalues --- 0.06722 0.06734 0.06756 0.06926 0.07218 Eigenvalues --- 0.07499 0.08275 0.09101 0.09198 0.09505 Eigenvalues --- 0.09826 0.10402 0.10402 0.10733 0.12950 Eigenvalues --- 0.13113 0.14106 1.36641 1.36641 1.36747 Eigenvalues --- 1.36747 1.36747 1.37954 Angle between quadratic step and forces= 60.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12681 0.00001 0.00000 0.00001 0.00001 2.12681 R2 3.67009 0.00000 0.00000 0.00003 0.00003 3.67011 R3 2.12681 0.00001 0.00000 0.00001 0.00001 2.12681 R4 3.67009 0.00000 0.00000 0.00003 0.00003 3.67011 R5 2.12681 0.00001 0.00000 0.00001 0.00001 2.12681 R6 3.67009 0.00000 0.00000 0.00003 0.00003 3.67011 R7 2.12681 0.00001 0.00000 0.00001 0.00001 2.12681 R8 3.67009 0.00000 0.00000 0.00003 0.00003 3.67011 R9 2.12681 0.00001 0.00000 0.00001 0.00001 2.12681 R10 3.67009 0.00000 0.00000 0.00003 0.00003 3.67011 R11 2.12681 0.00001 0.00000 0.00001 0.00001 2.12681 R12 3.67009 0.00000 0.00000 0.00003 0.00003 3.67011 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 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-4.521203D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1255 -DE/DX = 0.0 ! ! R2 R(1,13) 1.9421 -DE/DX = 0.0 ! ! R3 R(2,9) 1.1255 -DE/DX = 0.0 ! ! R4 R(2,13) 1.9421 -DE/DX = 0.0 ! ! R5 R(3,8) 1.1255 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9421 -DE/DX = 0.0 ! ! R7 R(4,12) 1.1255 -DE/DX = 0.0 ! ! R8 R(4,13) 1.9421 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1255 -DE/DX = 0.0 ! ! R10 R(5,13) 1.9421 -DE/DX = 0.0 ! ! R11 R(6,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(6,13) 1.9421 -DE/DX = 0.0 ! ! A1 A(1,13,2) 90.0 -DE/DX = 0.0 ! ! A2 A(1,13,3) 90.0 -DE/DX = 0.0 ! ! A3 A(1,13,5) 90.0 -DE/DX = 0.0 ! ! A4 A(1,13,6) 90.0 -DE/DX = 0.0 ! ! A5 A(2,13,3) 90.0 -DE/DX = 0.0 ! ! A6 A(2,13,4) 90.0 -DE/DX = 0.0 ! ! A7 A(2,13,6) 90.0 -DE/DX = 0.0 ! ! A8 A(3,13,4) 90.0 -DE/DX = 0.0 ! ! A9 A(3,13,5) 90.0 -DE/DX = 0.0 ! ! A10 A(4,13,5) 90.0 -DE/DX = 0.0 ! ! A11 A(4,13,6) 90.0 -DE/DX = 0.0 ! ! A12 A(5,13,6) 90.0 -DE/DX = 0.0 ! ! A13 L(10,1,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(9,2,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(8,3,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(12,4,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(7,5,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(11,6,13,7,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,13,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(2,13,5,1,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(3,13,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(10,1,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(9,2,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,3,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(12,4,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(7,5,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(11,6,13,7,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,13,4,2,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(2,13,5,1,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(3,13,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,13,3,2) -90.0 -DE/DX = 0.0 ! ! D2 D(1,13,6,2) 90.0 -DE/DX = 0.0 ! ! D3 D(1,13,5,3) -90.0 -DE/DX = 0.0 ! ! D4 D(1,13,6,5) -90.0 -DE/DX = 0.0 ! ! D5 D(2,13,4,3) 90.0 -DE/DX = 0.0 ! ! D6 D(2,13,6,4) 90.0 -DE/DX = 0.0 ! ! D7 D(3,13,5,4) -90.0 -DE/DX = 0.0 ! ! D8 D(4,13,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-033|Freq|RB3LYP|Gen|C6Fe1O6(2+)|VG3217 |17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /ChkBas Freq||Title Card Required||2,1|C,0.,0.,1.9421264107|C,0.,1.942 1264107,0.|C,1.9421264107,0.,0.|C,0.,0.,-1.9421264107|C,0.,-1.94212641 07,0.|C,-1.9421264107,0.,0.|O,0.,-3.0675836467,0.|O,3.0675836467,0.,0. |O,0.,3.0675836467,0.|O,0.,0.,3.0675836467|O,-3.0675836467,0.,0.|O,0., 0.,-3.0675836467|Fe,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF= -802.7495613|RMSD=1.078e-010|RMSF=5.135e-006|ZeroPoint=0.0508153|Therm al=0.0656836|Dipole=0.,0.,0.|DipoleDeriv=0.4540989,0.,0.,0.,0.4540989, 0.,0.,0.,1.2095354,0.4540989,0.,0.,0.,1.2095354,0.,0.,0.,0.4540989,1.2 095354,0.,0.,0.,0.4540989,0.,0.,0.,0.4540989,0.4540989,0.,0.,0.,0.4540 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,0.,-0.04203319,0.,0.,-0.06148385,0.,0.,-0.06148385,0.,0.,0.01671564,0 .,0.,0.01671564,0.,0.,0.01671564,0.,0.,-0.01746279,0.,0.,0.01671564,0. ,0.,-0.01746279,0.,0.,0.29806478||0.,0.,0.00000780,0.,0.00000780,0.,0. 00000780,0.,0.,0.,0.,-0.00000780,0.,-0.00000780,0.,-0.00000780,0.,0.,0 .,0.00001052,0.,-0.00001052,0.,0.,0.,-0.00001052,0.,0.,0.,-0.00001052, 0.00001052,0.,0.,0.,0.,0.00001052,0.,0.,0.|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 11:16:42 2019.