Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\nw3817\Desktop\Y2inorg_comp_lab\Project\NW_Fe_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ Fe Frequency ------------ Symbolic Z-matrix: Charge = 2 Multiplicity = 1 C 0. 0. 1.9422 C 0. 1.9422 0. C 0. -1.9422 0. C -1.9422 0. 0. C 0. 0. -1.9422 C 1.9422 0. 0. O 0. 0. 3.06774 O 3.06774 0. 0. O 0. 3.06774 0. O 0. 0. -3.06774 O -3.06774 0. 0. O 0. -3.06774 0. Fe 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.942195 2 6 0 0.000000 1.942195 0.000000 3 6 0 0.000000 -1.942195 0.000000 4 6 0 -1.942195 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.942195 6 6 0 1.942195 0.000000 0.000000 7 8 0 0.000000 0.000000 3.067741 8 8 0 3.067741 0.000000 0.000000 9 8 0 0.000000 3.067741 0.000000 10 8 0 0.000000 0.000000 -3.067741 11 8 0 -3.067741 0.000000 0.000000 12 8 0 0.000000 -3.067741 0.000000 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746679 0.000000 3 C 2.746679 3.884390 0.000000 4 C 2.746679 2.746679 2.746679 0.000000 5 C 3.884390 2.746679 2.746679 2.746679 0.000000 6 C 2.746679 2.746679 2.746679 3.884390 2.746679 7 O 1.125546 3.630862 3.630862 3.630862 5.009936 8 O 3.630862 3.630862 3.630862 5.009936 3.630862 9 O 3.630862 1.125546 5.009936 3.630862 3.630862 10 O 5.009936 3.630862 3.630862 3.630862 1.125546 11 O 3.630862 3.630862 3.630862 1.125546 3.630862 12 O 3.630862 5.009936 1.125546 3.630862 3.630862 13 Fe 1.942195 1.942195 1.942195 1.942195 1.942195 6 7 8 9 10 6 C 0.000000 7 O 3.630862 0.000000 8 O 1.125546 4.338441 0.000000 9 O 3.630862 4.338441 4.338441 0.000000 10 O 3.630862 6.135482 4.338441 4.338441 0.000000 11 O 5.009936 4.338441 6.135482 4.338441 4.338441 12 O 3.630862 4.338441 4.338441 6.135482 4.338441 13 Fe 1.942195 3.067741 3.067741 3.067741 3.067741 11 12 13 11 O 0.000000 12 O 4.338441 0.000000 13 Fe 3.067741 3.067741 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 1.942195 2 6 0 0.000000 1.942195 0.000000 3 6 0 0.000000 -1.942195 0.000000 4 6 0 -1.942195 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.942195 6 6 0 1.942195 0.000000 0.000000 7 8 0 0.000000 0.000000 3.067741 8 8 0 3.067741 0.000000 0.000000 9 8 0 0.000000 3.067741 0.000000 10 8 0 0.000000 0.000000 -3.067741 11 8 0 -3.067741 0.000000 0.000000 12 8 0 0.000000 -3.067741 0.000000 13 26 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6452938 0.6452938 0.6452938 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 831.3164140972 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= 6.53D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 2.20D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (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) (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 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 7 forward-backward iterations SCF Done: E(RB3LYP) = -802.749561174 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -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 0.13106935D+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 1.68D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.02D+00 4.21D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 1.46D-01 1.02D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 1.09D-02 2.41D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 1.64D-04 3.00D-03. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 5.27D-06 1.03D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 9.30D-08 1.30D-04. 7 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.57D-09 1.55D-05. 4 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 1.57D-11 1.33D-06. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 7.87D-14 9.56D-08. InvSVY: IOpt=1 It= 1 EMax= 6.92D-16 Solved reduced A of dimension 109 with 12 vectors. Isotropic polarizability for W= 0.000000 81.55 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 -10.70103 -10.70103 -10.70103 -10.70103 Alpha occ. eigenvalues -- -10.70103 -10.70097 -3.94545 -2.72076 -2.72076 Alpha occ. eigenvalues -- -2.72076 -1.53551 -1.53466 -1.53466 -1.53466 Alpha occ. eigenvalues -- -1.53438 -1.53438 -1.00187 -0.93665 -0.93665 Alpha occ. eigenvalues -- -0.93665 -0.93143 -0.93143 -0.87888 -0.85580 Alpha occ. eigenvalues -- -0.85580 -0.85580 -0.85403 -0.85403 -0.85403 Alpha occ. eigenvalues -- -0.83876 -0.83876 -0.83511 -0.83511 -0.83511 Alpha occ. eigenvalues -- -0.82872 -0.82872 -0.82872 -0.80216 -0.80216 Alpha occ. eigenvalues -- -0.80216 -0.71607 -0.71607 -0.71607 Alpha virt. eigenvalues -- -0.45190 -0.45190 -0.42808 -0.42808 -0.42808 Alpha virt. eigenvalues -- -0.41213 -0.41213 -0.41213 -0.38891 -0.38891 Alpha virt. eigenvalues -- -0.38891 -0.34296 -0.34296 -0.34296 -0.28398 Alpha virt. eigenvalues -- -0.23595 -0.23595 -0.23595 -0.06433 -0.06433 Alpha virt. eigenvalues -- -0.06433 -0.03194 -0.00587 -0.00587 0.05119 Alpha virt. eigenvalues -- 0.05119 0.05119 0.10107 0.10107 0.10107 Alpha virt. eigenvalues -- 0.22397 0.22397 0.22397 0.26460 0.30136 Alpha virt. eigenvalues -- 0.30136 0.30566 0.30566 0.30566 0.35411 Alpha virt. eigenvalues -- 0.35411 0.35411 0.36912 0.36912 0.36912 Alpha virt. eigenvalues -- 0.43597 0.43597 0.43597 0.46992 0.48223 Alpha virt. eigenvalues -- 0.48223 0.54136 0.54136 0.54136 0.60039 Alpha virt. eigenvalues -- 0.62620 0.62620 0.62620 0.64281 0.64281 Alpha virt. eigenvalues -- 0.64281 0.64699 0.64699 0.74303 0.74303 Alpha virt. eigenvalues -- 0.74303 0.79337 0.79337 0.79337 0.79846 Alpha virt. eigenvalues -- 0.79846 0.79846 1.07236 1.07236 1.07507 Alpha virt. eigenvalues -- 1.09208 1.09755 1.09755 1.09883 1.09883 Alpha virt. eigenvalues -- 1.09883 1.10397 1.13591 1.13591 1.13591 Alpha virt. eigenvalues -- 1.14918 1.14918 1.14918 1.17705 1.17705 Alpha virt. eigenvalues -- 1.17705 1.18015 1.18015 1.20837 1.20837 Alpha virt. eigenvalues -- 1.20837 1.40024 1.40024 1.40024 1.44297 Alpha virt. eigenvalues -- 1.44297 1.44297 1.45172 1.45172 1.57477 Alpha virt. eigenvalues -- 1.57981 1.57981 1.58608 1.59574 1.59574 Alpha virt. eigenvalues -- 1.59574 1.59868 1.59868 1.59868 1.67408 Alpha virt. eigenvalues -- 1.67408 2.08683 2.08683 2.08683 2.15540 Alpha virt. eigenvalues -- 2.23720 2.23720 2.23720 2.24835 2.24835 Alpha virt. eigenvalues -- 2.24835 2.26107 2.26107 2.26107 2.37103 Alpha virt. eigenvalues -- 2.37103 2.37103 2.53719 2.53719 2.67142 Alpha virt. eigenvalues -- 2.70918 2.70918 2.70918 2.76119 2.76119 Alpha virt. eigenvalues -- 33.21517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.693670 -0.008264 -0.008264 -0.008264 -0.018880 -0.008264 2 C -0.008264 4.693670 -0.018880 -0.008264 -0.008264 -0.008264 3 C -0.008264 -0.018880 4.693670 -0.008264 -0.008264 -0.008264 4 C -0.008264 -0.008264 -0.008264 4.693670 -0.008264 -0.018880 5 C -0.018880 -0.008264 -0.008264 -0.008264 4.693670 -0.008264 6 C -0.008264 -0.008264 -0.008264 -0.018880 -0.008264 4.693670 7 O 0.671133 -0.000689 -0.000689 -0.000689 -0.000009 -0.000689 8 O -0.000689 -0.000689 -0.000689 -0.000009 -0.000689 0.671133 9 O -0.000689 0.671133 -0.000009 -0.000689 -0.000689 -0.000689 10 O -0.000009 -0.000689 -0.000689 -0.000689 0.671133 -0.000689 11 O -0.000689 -0.000689 -0.000689 0.671133 -0.000689 -0.000009 12 O -0.000689 -0.000009 0.671133 -0.000689 -0.000689 -0.000689 13 Fe 0.226999 0.226999 0.226999 0.226999 0.226999 0.226999 7 8 9 10 11 12 1 C 0.671133 -0.000689 -0.000689 -0.000009 -0.000689 -0.000689 2 C -0.000689 -0.000689 0.671133 -0.000689 -0.000689 -0.000009 3 C -0.000689 -0.000689 -0.000009 -0.000689 -0.000689 0.671133 4 C -0.000689 -0.000009 -0.000689 -0.000689 0.671133 -0.000689 5 C -0.000009 -0.000689 -0.000689 0.671133 -0.000689 -0.000689 6 C -0.000689 0.671133 -0.000689 -0.000689 -0.000009 -0.000689 7 O 7.368115 -0.000002 -0.000002 0.000000 -0.000002 -0.000002 8 O -0.000002 7.368115 -0.000002 -0.000002 0.000000 -0.000002 9 O -0.000002 -0.000002 7.368115 -0.000002 -0.000002 0.000000 10 O 0.000000 -0.000002 -0.000002 7.368115 -0.000002 -0.000002 11 O -0.000002 0.000000 -0.000002 -0.000002 7.368115 -0.000002 12 O -0.000002 -0.000002 0.000000 -0.000002 -0.000002 7.368115 13 Fe 0.012913 0.012913 0.012913 0.012913 0.012913 0.012913 13 1 C 0.226999 2 C 0.226999 3 C 0.226999 4 C 0.226999 5 C 0.226999 6 C 0.226999 7 O 0.012913 8 O 0.012913 9 O 0.012913 10 O 0.012913 11 O 0.012913 12 O 0.012913 13 Fe 15.041577 Mulliken charges: 1 1 C 0.462897 2 C 0.462897 3 C 0.462897 4 C 0.462897 5 C 0.462897 6 C 0.462897 7 O -0.049389 8 O -0.049389 9 O -0.049389 10 O -0.049389 11 O -0.049389 12 O -0.049389 13 Fe -0.481048 Sum of Mulliken charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.462897 2 C 0.462897 3 C 0.462897 4 C 0.462897 5 C 0.462897 6 C 0.462897 7 O -0.049389 8 O -0.049389 9 O -0.049389 10 O -0.049389 11 O -0.049389 12 O -0.049389 13 Fe -0.481048 APT charges: 1 1 C 0.705827 2 C 0.705827 3 C 0.705827 4 C 0.705827 5 C 0.705827 6 C 0.705827 7 O -0.227463 8 O -0.227463 9 O -0.227463 10 O -0.227463 11 O -0.227463 12 O -0.227463 13 Fe -0.870183 Sum of APT charges = 2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.705827 2 C 0.705827 3 C 0.705827 4 C 0.705827 5 C 0.705827 6 C 0.705827 7 O -0.227463 8 O -0.227463 9 O -0.227463 10 O -0.227463 11 O -0.227463 12 O -0.227463 13 Fe -0.870183 Electronic spatial extent (au): = 2215.7156 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= -52.7352 YY= -52.7352 ZZ= -52.7352 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= -709.4173 YYYY= -709.4173 ZZZZ= -709.4173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -260.3149 XXZZ= -260.3149 YYZZ= -260.3149 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.313164140972D+02 E-N=-3.504154950976D+03 KE= 7.441837607342D+02 Symmetry AG KE= 3.223190185392D+02 Symmetry B1G KE= 2.001593925455D+01 Symmetry B2G KE= 2.001593925455D+01 Symmetry B3G KE= 2.001593925455D+01 Symmetry AU KE= 8.423380030835D-33 Symmetry B1U KE= 1.206056414771D+02 Symmetry B2U KE= 1.206056414771D+02 Symmetry B3U KE= 1.206056414771D+02 Exact polarizability: 81.546 0.000 81.546 0.000 0.000 81.546 Approx polarizability: 131.611 0.000 131.611 0.000 0.000 131.611 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 --- -9.5131 -9.5131 -9.5131 0.0006 0.0010 0.0010 Low frequencies --- 82.3908 82.3908 82.3908 Diagonal vibrational polarizability: 9.5270933 9.5270933 9.5270934 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 -- 82.3908 82.3908 82.3908 Red. masses -- 15.4616 15.4616 15.4616 Frc consts -- 0.0618 0.0618 0.0618 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.06 0.00 0.00 0.00 0.18 0.00 2 6 -0.17 0.00 0.06 -0.06 0.00 -0.17 0.00 0.00 0.00 3 6 -0.17 0.00 0.06 -0.06 0.00 -0.17 0.00 0.00 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 -0.18 0.00 5 6 0.17 0.00 0.00 0.06 0.00 0.00 0.00 0.18 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 -0.18 0.00 7 8 0.44 0.00 0.00 0.15 0.00 0.00 0.00 0.47 0.00 8 8 0.00 0.00 -0.15 0.00 0.00 0.44 0.00 -0.47 0.00 9 8 -0.44 0.00 0.15 -0.15 0.00 -0.44 0.00 0.00 0.00 10 8 0.44 0.00 0.00 0.15 0.00 0.00 0.00 0.47 0.00 11 8 0.00 0.00 -0.15 0.00 0.00 0.44 0.00 -0.47 0.00 12 8 -0.44 0.00 0.15 -0.15 0.00 -0.44 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 -- 100.4487 100.4487 100.4487 Red. masses -- 15.6004 15.6004 15.6004 Frc consts -- 0.0927 0.0927 0.0927 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.16 0.00 0.00 0.00 -0.13 0.00 2 6 0.13 0.00 0.09 0.00 0.00 0.00 0.09 0.00 -0.13 3 6 -0.13 0.00 -0.09 0.00 0.00 0.00 -0.09 0.00 0.13 4 6 0.00 -0.13 0.00 0.00 0.00 0.16 0.00 -0.09 0.00 5 6 0.00 -0.09 0.00 0.16 0.00 0.00 0.00 0.13 0.00 6 6 0.00 0.13 0.00 0.00 0.00 -0.16 0.00 0.09 0.00 7 8 0.00 0.26 0.00 -0.47 0.00 0.00 0.00 -0.40 0.00 8 8 0.00 0.40 0.00 0.00 0.00 -0.47 0.00 0.26 0.00 9 8 0.40 0.00 0.26 0.00 0.00 0.00 0.26 0.00 -0.40 10 8 0.00 -0.26 0.00 0.47 0.00 0.00 0.00 0.40 0.00 11 8 0.00 -0.40 0.00 0.00 0.00 0.47 0.00 -0.26 0.00 12 8 -0.40 0.00 -0.26 0.00 0.00 0.00 -0.26 0.00 0.40 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 -- 123.0862 123.0862 123.0862 Red. masses -- 17.4852 17.4852 17.4852 Frc consts -- 0.1561 0.1561 0.1561 IR Inten -- 0.6177 0.6177 0.6177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.01 0.00 0.05 0.00 0.00 -0.24 2 6 0.00 -0.24 0.00 -0.01 0.04 0.00 0.00 -0.02 -0.01 3 6 0.00 -0.24 0.00 -0.01 0.04 0.00 0.00 -0.02 -0.01 4 6 -0.04 -0.01 0.00 -0.24 0.00 0.00 -0.05 0.00 -0.01 5 6 0.00 -0.01 0.02 -0.01 0.00 0.05 0.00 0.00 -0.24 6 6 -0.04 -0.01 0.00 -0.24 0.00 0.00 -0.05 0.00 -0.01 7 8 0.07 0.41 0.02 0.41 -0.07 0.05 0.08 0.03 -0.24 8 8 -0.04 0.41 -0.04 -0.24 -0.07 -0.08 -0.05 0.03 0.41 9 8 0.07 -0.25 -0.04 0.41 0.04 -0.08 0.08 -0.02 0.41 10 8 0.07 0.41 0.02 0.41 -0.07 0.05 0.08 0.03 -0.24 11 8 -0.04 0.41 -0.04 -0.24 -0.07 -0.08 -0.05 0.03 0.41 12 8 0.07 -0.25 -0.04 0.41 0.04 -0.08 0.08 -0.02 0.41 13 26 -0.03 -0.22 0.02 -0.22 0.04 0.04 -0.04 -0.02 -0.22 10 11 12 A1G EG EG Frequencies -- 302.2982 311.9384 311.9384 Red. masses -- 14.0633 14.0568 14.0568 Frc consts -- 0.7572 0.8059 0.8059 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 -0.27 0.00 0.00 -0.29 2 6 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 0.38 0.00 3 6 0.00 -0.28 0.00 0.00 0.12 0.00 0.00 -0.38 0.00 4 6 -0.28 0.00 0.00 -0.39 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 -0.28 0.00 0.00 0.27 0.00 0.00 0.29 6 6 0.28 0.00 0.00 0.39 0.00 0.00 -0.09 0.00 0.00 7 8 0.00 0.00 0.29 0.00 0.00 -0.28 0.00 0.00 -0.30 8 8 0.29 0.00 0.00 0.40 0.00 0.00 -0.09 0.00 0.00 9 8 0.00 0.29 0.00 0.00 -0.12 0.00 0.00 0.40 0.00 10 8 0.00 0.00 -0.29 0.00 0.00 0.28 0.00 0.00 0.30 11 8 -0.29 0.00 0.00 -0.40 0.00 0.00 0.09 0.00 0.00 12 8 0.00 -0.29 0.00 0.00 0.12 0.00 0.00 -0.40 0.00 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 -- 326.5582 326.5582 326.5582 Red. masses -- 12.7354 12.7354 12.7354 Frc consts -- 0.8002 0.8002 0.8002 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.44 0.00 0.00 0.09 0.00 -0.45 0.00 0.00 2 6 0.09 0.00 0.44 0.44 0.00 -0.09 0.00 0.00 0.00 3 6 -0.09 0.00 -0.44 -0.44 0.00 0.09 0.00 0.00 0.00 4 6 0.00 0.09 0.00 0.00 0.44 0.00 0.00 0.00 -0.45 5 6 0.00 0.44 0.00 0.00 -0.09 0.00 0.45 0.00 0.00 6 6 0.00 -0.09 0.00 0.00 -0.44 0.00 0.00 0.00 0.45 7 8 0.00 0.21 0.00 0.00 -0.04 0.00 0.21 0.00 0.00 8 8 0.00 0.04 0.00 0.00 0.21 0.00 0.00 0.00 -0.21 9 8 -0.04 0.00 -0.21 -0.21 0.00 0.04 0.00 0.00 0.00 10 8 0.00 -0.21 0.00 0.00 0.04 0.00 -0.21 0.00 0.00 11 8 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 0.00 0.21 12 8 0.04 0.00 0.21 0.21 0.00 -0.04 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 16 17 18 T1U T1U T1U Frequencies -- 338.0140 338.0140 338.0140 Red. masses -- 17.0976 17.0976 17.0976 Frc consts -- 1.1509 1.1509 1.1509 IR Inten -- 3.0954 3.0954 3.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.39 0.05 -0.24 -0.01 -0.23 -0.05 -0.09 2 6 -0.05 0.02 -0.23 0.05 0.39 0.00 -0.23 0.08 0.05 3 6 -0.05 0.02 -0.23 0.05 0.39 0.00 -0.23 0.08 0.05 4 6 0.09 -0.01 -0.23 -0.08 -0.24 0.00 0.38 -0.05 0.05 5 6 -0.05 -0.01 0.39 0.05 -0.24 -0.01 -0.23 -0.05 -0.09 6 6 0.09 -0.01 -0.23 -0.08 -0.24 0.00 0.38 -0.05 0.05 7 8 0.02 0.00 0.40 -0.02 0.07 -0.01 0.07 0.01 -0.09 8 8 0.09 0.00 0.07 -0.08 0.07 0.00 0.39 0.01 -0.02 9 8 0.02 0.03 0.07 -0.02 0.40 0.00 0.07 0.08 -0.02 10 8 0.02 0.00 0.40 -0.02 0.07 -0.01 0.07 0.01 -0.09 11 8 0.09 0.00 0.07 -0.08 0.07 0.00 0.39 0.01 -0.02 12 8 0.02 0.03 0.07 -0.02 0.40 0.00 0.07 0.08 -0.02 13 26 -0.06 -0.02 -0.28 0.06 -0.28 0.00 -0.28 -0.05 0.06 19 20 21 T2U T2U T2U Frequencies -- 473.2919 473.2919 473.2919 Red. masses -- 12.3188 12.3188 12.3188 Frc consts -- 1.6258 1.6258 1.6258 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.48 0.00 0.03 0.00 0.00 0.48 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.48 -0.48 0.00 -0.03 3 6 0.00 0.00 0.00 -0.03 0.00 0.48 -0.48 0.00 -0.03 4 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.03 5 6 0.00 0.48 0.00 0.03 0.00 0.00 0.48 0.00 0.00 6 6 0.00 -0.48 0.00 0.00 0.00 -0.48 0.00 0.00 0.03 7 8 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 8 8 0.00 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 0.01 0.00 -0.14 0.14 0.00 0.01 10 8 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 11 8 0.00 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.01 0.00 -0.14 0.14 0.00 0.01 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 -- 498.1123 498.1123 498.1123 Red. masses -- 12.2321 12.2321 12.2321 Frc consts -- 1.7882 1.7882 1.7882 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.42 0.00 0.00 -0.25 0.00 0.49 0.00 0.00 2 6 -0.25 0.00 0.42 -0.42 0.00 -0.25 0.00 0.00 0.00 3 6 0.25 0.00 -0.42 0.42 0.00 0.25 0.00 0.00 0.00 4 6 0.00 0.25 0.00 0.00 0.42 0.00 0.00 0.00 -0.49 5 6 0.00 -0.42 0.00 0.00 0.25 0.00 -0.49 0.00 0.00 6 6 0.00 -0.25 0.00 0.00 -0.42 0.00 0.00 0.00 0.49 7 8 0.00 -0.10 0.00 0.00 0.06 0.00 -0.12 0.00 0.00 8 8 0.00 0.06 0.00 0.00 0.10 0.00 0.00 0.00 -0.12 9 8 0.06 0.00 -0.10 0.10 0.00 0.06 0.00 0.00 0.00 10 8 0.00 0.10 0.00 0.00 -0.06 0.00 0.12 0.00 0.00 11 8 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.00 0.12 12 8 -0.06 0.00 0.10 -0.10 0.00 -0.06 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 25 26 27 T1U T1U T1U Frequencies -- 579.0389 579.0389 579.0389 Red. masses -- 16.3222 16.3222 16.3222 Frc consts -- 3.2244 3.2244 3.2244 IR Inten -- 78.6743 78.6743 78.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 -0.01 -0.02 0.21 -0.01 0.04 0.01 0.46 0.00 2 6 0.41 0.00 -0.21 0.21 0.00 0.41 0.01 0.04 0.00 3 6 0.41 0.00 -0.21 0.21 0.00 0.41 0.01 0.04 0.00 4 6 0.04 -0.01 -0.21 0.02 -0.01 0.41 0.00 0.46 0.00 5 6 0.41 -0.01 -0.02 0.21 -0.01 0.04 0.01 0.46 0.00 6 6 0.04 -0.01 -0.21 0.02 -0.01 0.41 0.00 0.46 0.00 7 8 -0.10 0.00 -0.02 -0.05 0.00 0.04 0.00 -0.11 0.00 8 8 0.04 0.00 0.05 0.02 0.00 -0.10 0.00 -0.11 0.00 9 8 -0.10 0.00 0.05 -0.05 0.00 -0.10 0.00 0.04 0.00 10 8 -0.10 0.00 -0.02 -0.05 0.00 0.04 0.00 -0.11 0.00 11 8 0.04 0.00 0.05 0.02 0.00 -0.10 0.00 -0.11 0.00 12 8 -0.10 0.00 0.05 -0.05 0.00 -0.10 0.00 0.04 0.00 13 26 -0.27 0.01 0.14 -0.14 0.00 -0.27 -0.01 -0.31 0.00 28 29 30 T1U T1U T1U Frequencies -- 2296.6107 2296.6107 2296.6107 Red. masses -- 13.4087 13.4087 13.4087 Frc consts -- 41.6688 41.6688 41.6688 IR Inten -- 271.6658 271.6658 271.6658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.40 2 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 4 6 0.40 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 5 6 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.40 6 6 0.40 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 7 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.30 8 8 -0.30 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.30 11 8 -0.30 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.42 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 31 32 33 EG EG A1G Frequencies -- 2303.9954 2303.9954 2321.6769 Red. masses -- 13.3845 13.3845 13.3786 Frc consts -- 41.8615 41.8615 42.4878 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 -0.33 0.00 0.00 0.33 0.00 0.00 -0.33 2 6 0.00 0.45 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 3 6 0.00 -0.45 0.00 0.00 -0.12 0.00 0.00 0.33 0.00 4 6 0.12 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 5 6 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.33 6 6 -0.12 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 7 8 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.24 8 8 0.09 0.00 0.00 0.33 0.00 0.00 0.24 0.00 0.00 9 8 0.00 -0.33 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 10 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.24 11 8 -0.09 0.00 0.00 -0.33 0.00 0.00 -0.24 0.00 0.00 12 8 0.00 0.33 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 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 -- 2796.774522796.774522796.77452 X 0.44721 0.89443 0.00000 Y 0.89443 -0.44721 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): 0.64529 0.64529 0.64529 Zero-point vibrational energy 133434.4 (Joules/Mol) 31.89160 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.54 118.54 118.54 144.52 144.52 (Kelvin) 144.52 177.09 177.09 177.09 434.94 448.81 448.81 469.84 469.84 469.84 486.33 486.33 486.33 680.96 680.96 680.96 716.67 716.67 716.67 833.11 833.11 833.11 3304.31 3304.31 3304.31 3314.93 3314.93 3340.37 Zero-point correction= 0.050822 (Hartree/Particle) Thermal correction to Energy= 0.065680 Thermal correction to Enthalpy= 0.066625 Thermal correction to Gibbs Free Energy= 0.011749 Sum of electronic and zero-point Energies= -802.698739 Sum of electronic and thermal Energies= -802.683881 Sum of electronic and thermal Enthalpies= -802.682937 Sum of electronic and thermal Free Energies= -802.737812 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.215 49.060 115.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.121 Rotational 0.889 2.981 25.144 Vibrational 39.438 43.099 48.231 Vibration 1 0.600 1.961 3.833 Vibration 2 0.600 1.961 3.833 Vibration 3 0.600 1.961 3.833 Vibration 4 0.604 1.949 3.446 Vibration 5 0.604 1.949 3.446 Vibration 6 0.604 1.949 3.446 Vibration 7 0.610 1.930 3.051 Vibration 8 0.610 1.930 3.051 Vibration 9 0.610 1.930 3.051 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 1.622 1.277 Vibration 14 0.710 1.622 1.277 Vibration 15 0.710 1.622 1.277 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 1.309 0.728 Vibration 20 0.830 1.309 0.728 Vibration 21 0.830 1.309 0.728 Vibration 22 0.854 1.254 0.663 Vibration 23 0.854 1.254 0.663 Vibration 24 0.854 1.254 0.663 Vibration 25 0.936 1.077 0.487 Vibration 26 0.936 1.077 0.487 Vibration 27 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.394412D-05 -5.404050 -12.443285 Total V=0 0.938915D+18 17.972626 41.383501 Vib (Bot) 0.429319D-18 -18.367220 -42.292088 Vib (Bot) 1 0.249866D+01 0.397707 0.915753 Vib (Bot) 2 0.249866D+01 0.397707 0.915753 Vib (Bot) 3 0.249866D+01 0.397707 0.915753 Vib (Bot) 4 0.204293D+01 0.310254 0.714387 Vib (Bot) 5 0.204293D+01 0.310254 0.714387 Vib (Bot) 6 0.204293D+01 0.310254 0.714387 Vib (Bot) 7 0.165908D+01 0.219867 0.506263 Vib (Bot) 8 0.165908D+01 0.219867 0.506263 Vib (Bot) 9 0.165908D+01 0.219867 0.506263 Vib (Bot) 10 0.628287D+00 -0.201842 -0.464758 Vib (Bot) 11 0.605503D+00 -0.217884 -0.501695 Vib (Bot) 12 0.605503D+00 -0.217884 -0.501695 Vib (Bot) 13 0.573375D+00 -0.241561 -0.556216 Vib (Bot) 14 0.573375D+00 -0.241561 -0.556216 Vib (Bot) 15 0.573375D+00 -0.241561 -0.556216 Vib (Bot) 16 0.550029D+00 -0.259614 -0.597784 Vib (Bot) 17 0.550029D+00 -0.259614 -0.597784 Vib (Bot) 18 0.550029D+00 -0.259614 -0.597784 Vib (Bot) 19 0.355395D+00 -0.449288 -1.034524 Vib (Bot) 20 0.355395D+00 -0.449288 -1.034524 Vib (Bot) 21 0.355395D+00 -0.449288 -1.034524 Vib (Bot) 22 0.330504D+00 -0.480823 -1.107136 Vib (Bot) 23 0.330504D+00 -0.480823 -1.107136 Vib (Bot) 24 0.330504D+00 -0.480823 -1.107136 Vib (Bot) 25 0.263417D+00 -0.579356 -1.334016 Vib (Bot) 26 0.263417D+00 -0.579356 -1.334016 Vib (Bot) 27 0.263417D+00 -0.579356 -1.334016 Vib (V=0) 0.102201D+06 5.009455 11.534698 Vib (V=0) 1 0.304819D+01 0.484042 1.114549 Vib (V=0) 2 0.304819D+01 0.484042 1.114549 Vib (V=0) 3 0.304819D+01 0.484042 1.114549 Vib (V=0) 4 0.260323D+01 0.415513 0.956753 Vib (V=0) 5 0.260323D+01 0.415513 0.956753 Vib (V=0) 6 0.260323D+01 0.415513 0.956753 Vib (V=0) 7 0.223278D+01 0.348847 0.803250 Vib (V=0) 8 0.223278D+01 0.348847 0.803250 Vib (V=0) 9 0.223278D+01 0.348847 0.803250 Vib (V=0) 10 0.130296D+01 0.114931 0.264639 Vib (V=0) 11 0.128526D+01 0.108991 0.250961 Vib (V=0) 12 0.128526D+01 0.108991 0.250961 Vib (V=0) 13 0.126076D+01 0.100633 0.231716 Vib (V=0) 14 0.126076D+01 0.100633 0.231716 Vib (V=0) 15 0.126076D+01 0.100633 0.231716 Vib (V=0) 16 0.124333D+01 0.094585 0.217789 Vib (V=0) 17 0.124333D+01 0.094585 0.217789 Vib (V=0) 18 0.124333D+01 0.094585 0.217789 Vib (V=0) 19 0.111344D+01 0.046666 0.107452 Vib (V=0) 20 0.111344D+01 0.046666 0.107452 Vib (V=0) 21 0.111344D+01 0.046666 0.107452 Vib (V=0) 22 0.109936D+01 0.041140 0.094729 Vib (V=0) 23 0.109936D+01 0.041140 0.094729 Vib (V=0) 24 0.109936D+01 0.041140 0.094729 Vib (V=0) 25 0.106514D+01 0.027409 0.063111 Vib (V=0) 26 0.106514D+01 0.027409 0.063111 Vib (V=0) 27 0.106514D+01 0.027409 0.063111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131689D+09 8.119549 18.695953 Rotational 0.697624D+05 4.843621 11.152850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000210385 2 6 0.000000000 0.000210385 0.000000000 3 6 0.000000000 -0.000210385 0.000000000 4 6 -0.000210385 0.000000000 0.000000000 5 6 0.000000000 0.000000000 -0.000210385 6 6 0.000210385 0.000000000 0.000000000 7 8 0.000000000 0.000000000 -0.000222222 8 8 -0.000222222 0.000000000 0.000000000 9 8 0.000000000 -0.000222222 0.000000000 10 8 0.000000000 0.000000000 0.000222222 11 8 0.000222222 0.000000000 0.000000000 12 8 0.000000000 0.000222222 0.000000000 13 26 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222222 RMS 0.000120029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00397 0.00397 0.00397 0.00595 0.00595 Eigenvalues --- 0.00595 0.01006 0.01006 0.01006 0.04862 Eigenvalues --- 0.05174 0.05174 0.05198 0.05198 0.05198 Eigenvalues --- 0.07374 0.07374 0.07374 0.10527 0.10527 Eigenvalues --- 0.10527 0.11556 0.11556 0.11556 0.36335 Eigenvalues --- 0.36335 0.36335 2.72731 2.72731 2.72731 Eigenvalues --- 2.74410 2.74410 2.78500 Angle between quadratic step and forces= 64.74 degrees. ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.67022 0.00021 0.00000 -0.00010 -0.00010 3.67011 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.67022 0.00021 0.00000 -0.00010 -0.00010 3.67011 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.67022 -0.00021 0.00000 0.00010 0.00010 -3.67011 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.67022 -0.00021 0.00000 0.00010 0.00010 -3.67011 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -3.67022 -0.00021 0.00000 0.00010 0.00010 -3.67011 X6 3.67022 0.00021 0.00000 -0.00010 -0.00010 3.67011 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 5.79719 -0.00022 0.00000 -0.00026 -0.00026 5.79693 X8 5.79719 -0.00022 0.00000 -0.00026 -0.00026 5.79693 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 5.79719 -0.00022 0.00000 -0.00026 -0.00026 5.79693 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 -5.79719 0.00022 0.00000 0.00026 0.00026 -5.79693 X11 -5.79719 0.00022 0.00000 0.00026 0.00026 -5.79693 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -5.79719 0.00022 0.00000 0.00026 0.00026 -5.79693 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.105630D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|Gen|C6Fe1O6(2+)|NW3817| 23-May-2019|0||# freq b3lyp/gen geom=connectivity pseudo=read gfinput| |Fe Frequency||2,1|C,0.,0.,1.942195|C,0.,1.942195,0.|C,0.,-1.942195,0. |C,-1.942195,0.,0.|C,0.,0.,-1.942195|C,1.942195,0.,0.|O,0.,0.,3.067741 |O,3.067741,0.,0.|O,0.,3.067741,0.|O,0.,0.,-3.067741|O,-3.067741,0.,0. |O,0.,-3.067741,0.|Fe,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1G|H F=-802.7495612|RMSD=2.676e-009|RMSF=1.200e-004|ZeroPoint=0.0508225|The rmal=0.0656805|Dipole=0.,0.,0.|DipoleDeriv=0.4540586,0.,0.,0.,0.454058 6,0.,0.,0.,1.209364,0.4540586,0.,0.,0.,1.209364,0.,0.,0.,0.4540586,0.4 540586,0.,0.,0.,1.209364,0.,0.,0.,0.4540586,1.209364,0.,0.,0.,0.454058 6,0.,0.,0.,0.4540586,0.4540586,0.,0.,0.,0.4540586,0.,0.,0.,1.209364,1. 209364,0.,0.,0.,0.4540586,0.,0.,0.,0.4540586,-0.0095939,0.,0.,0.,-0.00 95939,0.,0.,0.,-0.663202,-0.663202,0.,0.,0.,-0.0095939,0.,0.,0.,-0.009 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Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:25:27 2019.