Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2632. 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 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Mn(CO)6+_freq_o p.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity pseudo=read gfinput ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Mn(CO)6+_freq_op ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Mn 0. 0. 0. C 0. 0. 1.94 C 0. 1.94 0. C 1.94 0. 0. C 0. 0. -1.94 C -1.94 0. 0. C 0. -1.94 0. O -3.0554 0. 0. O 0. 3.0554 0. O 0. 0. -3.0554 O 3.0554 0. 0. O 0. -3.0554 0. O 0. 0. 3.0554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.94 estimate D2E/DX2 ! ! R2 R(1,3) 1.94 estimate D2E/DX2 ! ! R3 R(1,4) 1.94 estimate D2E/DX2 ! ! R4 R(1,5) 1.94 estimate D2E/DX2 ! ! R5 R(1,6) 1.94 estimate D2E/DX2 ! ! R6 R(1,7) 1.94 estimate D2E/DX2 ! ! R7 R(2,13) 1.1154 estimate D2E/DX2 ! ! R8 R(3,9) 1.1154 estimate D2E/DX2 ! ! R9 R(4,11) 1.1154 estimate D2E/DX2 ! ! R10 R(5,10) 1.1154 estimate D2E/DX2 ! ! R11 R(6,8) 1.1154 estimate D2E/DX2 ! ! R12 R(7,12) 1.1154 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,7) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A10 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A12 A(6,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,13,8,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,3,9,8,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,4,11,9,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,5,10,8,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,6,8,9,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,7,12,8,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A23 L(3,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,13,8,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,9,8,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,11,9,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,10,8,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,6,8,9,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,7,12,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,7,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,6) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,5,4) 90.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) 90.0 estimate D2E/DX2 ! ! D7 D(4,1,7,5) -90.0 estimate D2E/DX2 ! ! D8 D(5,1,7,6) -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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.940000 3 6 0 0.000000 1.940000 0.000000 4 6 0 1.940000 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.940000 6 6 0 -1.940000 0.000000 0.000000 7 6 0 0.000000 -1.940000 0.000000 8 8 0 -3.055400 0.000000 0.000000 9 8 0 0.000000 3.055400 0.000000 10 8 0 0.000000 0.000000 -3.055400 11 8 0 3.055400 0.000000 0.000000 12 8 0 0.000000 -3.055400 0.000000 13 8 0 0.000000 0.000000 3.055400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.940000 0.000000 3 C 1.940000 2.743574 0.000000 4 C 1.940000 2.743574 2.743574 0.000000 5 C 1.940000 3.880000 2.743574 2.743574 0.000000 6 C 1.940000 2.743574 2.743574 3.880000 2.743574 7 C 1.940000 2.743574 3.880000 2.743574 2.743574 8 O 3.055400 3.619264 3.619264 4.995400 3.619264 9 O 3.055400 3.619264 1.115400 3.619264 3.619264 10 O 3.055400 4.995400 3.619264 3.619264 1.115400 11 O 3.055400 3.619264 3.619264 1.115400 3.619264 12 O 3.055400 3.619264 4.995400 3.619264 3.619264 13 O 3.055400 1.115400 3.619264 3.619264 4.995400 6 7 8 9 10 6 C 0.000000 7 C 2.743574 0.000000 8 O 1.115400 3.619264 0.000000 9 O 3.619264 4.995400 4.320988 0.000000 10 O 3.619264 3.619264 4.320988 4.320988 0.000000 11 O 4.995400 3.619264 6.110800 4.320988 4.320988 12 O 3.619264 1.115400 4.320988 6.110800 4.320988 13 O 3.619264 3.619264 4.320988 4.320988 6.110800 11 12 13 11 O 0.000000 12 O 4.320988 0.000000 13 O 4.320988 4.320988 0.000000 Stoichiometry C6MnO6(2) Framework group OH[O(Mn),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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.940000 3 6 0 0.000000 1.940000 0.000000 4 6 0 1.940000 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.940000 6 6 0 -1.940000 0.000000 0.000000 7 6 0 0.000000 -1.940000 0.000000 8 8 0 -3.055400 0.000000 0.000000 9 8 0 0.000000 3.055400 0.000000 10 8 0 0.000000 0.000000 -3.055400 11 8 0 3.055400 0.000000 0.000000 12 8 0 0.000000 -3.055400 0.000000 13 8 0 0.000000 0.000000 3.055400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6496434 0.6496434 0.6496434 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 25 15 D and up 1 357.3914469 -10.00000000 0.00000000 2 64.6477389 -60.29902870 0.00000000 2 16.0960833 -10.42178340 0.00000000 S - D 0 107.4127215 3.00000000 0.00000000 1 111.4958973 16.25918190 0.00000000 2 46.5568346 276.93739280 0.00000000 2 8.3688135 241.31743420 0.00000000 2 7.7237489 -146.46353290 0.00000000 P - D 0 80.0415103 5.00000000 0.00000000 1 105.6043646 5.75897560 0.00000000 2 40.8300466 285.29186540 0.00000000 2 8.0098457 143.42226470 0.00000000 2 7.3390928 -88.70318510 0.00000000 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 6 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 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1605000000D+01 -0.9071172066D-01 0.6260000000D+00 -0.3387807112D+00 0.1115000000D+00 0.1175318931D+01 S 3 1.00 0.000000000000 0.5914000000D+01 -0.3764507925D+00 0.1605000000D+01 0.7724788847D+00 0.6260000000D+00 0.4769345906D+00 S 1 1.00 0.000000000000 0.3800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1820000000D+02 -0.4479009775D-01 0.2141000000D+01 0.6260310685D+00 0.7009000000D+00 0.4696328764D+00 P 1 1.00 0.000000000000 0.6900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2100000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.3227000000D+02 0.3415799969D-01 0.8875000000D+01 0.1761104984D+00 0.2890000000D+01 0.4394297959D+00 0.8761000000D+00 0.5943270945D+00 D 1 1.00 0.000000000000 0.2120000000D+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 0.3047524880D+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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 50 alpha electrons 49 beta electrons nuclear repulsion energy 816.3102595231 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= 6846. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.26D-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= 2.10D-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: Alpha Orbitals: 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) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) Virtual (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (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) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (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) Beta Orbitals: 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) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (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) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -783.859426903 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0713 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (T2G) (T1U) (T2G) (T2G) (T1U) (T1U) (T1U) (T2G) (T2G) (T1U) (T1U) (T2G) (A1G) (T1U) (T1U) (T1U) (T2G) (T1U) (T2G) (T1U) (T1U) (T2G) (?A) (?B) (?A) (?B) (?B) (?A) (?A) (?C) (?C) (?B) (?B) (?B) (?C) (?B) (?B) (?C) (?C) (?B) (?C) (?A) (?A) (?B) (?B) (?B) (?C) (?C) (?C) (?B) Virtual (?B) (?B) (?C) (?C) (?C) (?B) (?D) (?B) (?B) (?D) (?B) (?B) (?B) (?E) (?E) (?D) (?E) (?B) (?B) (?B) (?D) (?D) (?D) (?B) (?B) (?B) (?E) (?E) (?E) (?B) (?B) (?B) (?D) (?D) (?D) (?E) (?E) (?E) (?B) (?E) (?E) (?B) (?B) (?E) (?D) (?B) (?B) (?B) (?D) (?D) (?B) (?B) (?B) (?D) (?B) (?B) (?B) (?E) (?E) (?E) (?D) (?D) (?B) (?B) (?B) (?B) (?B) (?B) (?E) (?E) (?E) (T1U) (?C) (?D) (?D) (?D) (T1U) (T1U) (?D) (?C) (?C) (?B) (?B) (?B) (?B) (?B) (?B) (?D) (?D) (?C) (?C) (?C) (?B) (?B) (?B) (?C) (?C) (?C) (?D) (?B) (?D) (?B) (?B) (T1U) (T1U) (T1U) (?D) (T2U) (?C) (T2U) (T2U) (?C) (?C) (?D) (?D) (?F) (?F) (?F) (?A) (?F) (?F) (?F) (?F) (?F) (?F) (?F) (?F) (?F) (?F) (?F) (?F) (?A) (?A) (?A) (?F) (?F) (?F) (?A) (?A) (A1G) Beta Orbitals: Occupied (T2G) (T1U) (T2G) (T2G) (T1U) (T1U) (T1U) (T2G) (T2G) (T1U) (T1U) (T2G) (A1G) (T1U) (T1U) (T1U) (T2G) (T1U) (T2G) (T1U) (T1U) (T2G) (?A) (?B) (?A) (?B) (?B) (?A) (?A) (?C) (?C) (?B) (?B) (?C) (?B) (?B) (?B) (?C) (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?B) (?C) (?C) (?C) Virtual (?B) (?B) (?C) (?C) (?C) (?B) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?B) (?B) (?B) (?A) (?A) (?A) (?B) (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C) (?A) (?C) (?B) (?C) (?C) (?B) (?B) (?C) (?A) (?B) (?B) (?B) (?A) (?A) (?B) (?B) (?B) (?A) (?B) (?B) (?B) (?C) (?C) (?C) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (T1U) (?C) (?A) (?A) (?A) (T1U) (?A) (T1U) (?C) (?C) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?C) (?C) (?C) (?B) (?B) (?B) (?C) (?C) (?C) (?A) (?B) (?A) (?B) (?B) (T1U) (T2U) (T1U) (?A) (?C) (T1U) (T2U) (T2U) (?C) (?C) (?A) (?A) (?D) (?D) (?D) (?E) (?D) (?D) (?F) (?F) (?D) (?F) (?D) (?D) (?D) (?F) (?F) (?F) (?E) (?E) (?E) (?D) (?D) (?D) (?E) (?E) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.26652 -19.26648 -19.23634 -19.23628 -19.23627 Alpha occ. eigenvalues -- -19.23627 -10.32414 -10.32412 -10.29742 -10.29742 Alpha occ. eigenvalues -- -10.29742 -10.29739 -3.17785 -2.10157 -2.09974 Alpha occ. eigenvalues -- -2.09974 -1.18847 -1.18838 -1.16273 -1.16226 Alpha occ. eigenvalues -- -1.16226 -1.16194 -0.61710 -0.58953 -0.57776 Alpha occ. eigenvalues -- -0.56858 -0.56858 -0.56365 -0.51351 -0.50210 Alpha occ. eigenvalues -- -0.50210 -0.49871 -0.49871 -0.49192 -0.48535 Alpha occ. eigenvalues -- -0.47453 -0.47453 -0.47419 -0.47419 -0.47391 Alpha occ. eigenvalues -- -0.46244 -0.45246 -0.44211 -0.43213 -0.41957 Alpha occ. eigenvalues -- -0.41957 -0.27649 -0.27649 -0.27423 -0.08240 Alpha virt. eigenvalues -- -0.04365 -0.04365 -0.03832 -0.03832 -0.02673 Alpha virt. eigenvalues -- -0.02461 -0.01642 -0.01518 -0.01518 -0.01076 Alpha virt. eigenvalues -- 0.01573 0.01921 0.01921 0.02075 0.02075 Alpha virt. eigenvalues -- 0.02816 0.04176 0.21322 0.21852 0.21852 Alpha virt. eigenvalues -- 0.31958 0.32849 0.36138 0.41579 0.42329 Alpha virt. eigenvalues -- 0.42329 0.44974 0.44974 0.45993 0.57572 Alpha virt. eigenvalues -- 0.57572 0.57768 0.63941 0.67568 0.68725 Alpha virt. eigenvalues -- 0.68888 0.68888 0.69339 0.69930 0.70811 Alpha virt. eigenvalues -- 0.70811 0.71391 0.71391 0.71716 0.78664 Alpha virt. eigenvalues -- 0.79648 0.79728 0.79728 0.80399 0.80646 Alpha virt. eigenvalues -- 0.85981 0.87731 0.87731 0.95370 0.96130 Alpha virt. eigenvalues -- 0.96130 0.96666 0.97372 0.97372 0.98368 Alpha virt. eigenvalues -- 1.02762 1.03091 1.04582 1.05403 1.05403 Alpha virt. eigenvalues -- 1.10019 1.10213 1.10213 1.12926 1.12926 Alpha virt. eigenvalues -- 1.13866 1.44524 1.44968 1.45217 1.45721 Alpha virt. eigenvalues -- 1.45897 1.46400 1.46738 1.46813 1.46877 Alpha virt. eigenvalues -- 1.46877 1.48418 1.50411 1.50411 1.52150 Alpha virt. eigenvalues -- 1.52150 1.53270 1.54541 1.55320 1.55354 Alpha virt. eigenvalues -- 1.55354 1.56577 1.58119 1.58339 1.58339 Alpha virt. eigenvalues -- 1.77979 1.77979 1.78703 1.79552 1.80138 Alpha virt. eigenvalues -- 1.80274 1.80956 1.80956 1.93014 1.94770 Alpha virt. eigenvalues -- 1.95134 1.95153 1.95329 1.95651 1.97176 Alpha virt. eigenvalues -- 1.97176 1.97224 1.97224 2.04220 2.04991 Alpha virt. eigenvalues -- 2.46481 2.48453 2.48453 2.54717 2.60401 Alpha virt. eigenvalues -- 2.60401 2.61641 2.61703 2.61703 2.62900 Alpha virt. eigenvalues -- 2.63612 2.63612 2.63971 2.74043 2.74043 Alpha virt. eigenvalues -- 2.75072 2.88718 2.90042 3.05010 3.06165 Alpha virt. eigenvalues -- 3.08308 3.08308 3.13558 3.14799 38.50294 Beta occ. eigenvalues -- -19.26640 -19.26636 -19.23390 -19.23384 -19.23383 Beta occ. eigenvalues -- -19.23383 -10.32206 -10.32205 -10.29468 -10.29468 Beta occ. eigenvalues -- -10.29468 -10.29465 -3.18691 -2.11254 -2.10856 Beta occ. eigenvalues -- -2.10856 -1.18807 -1.18799 -1.15823 -1.15777 Beta occ. eigenvalues -- -1.15777 -1.15746 -0.61093 -0.58773 -0.57343 Beta occ. eigenvalues -- -0.56149 -0.56149 -0.55709 -0.50952 -0.49934 Beta occ. eigenvalues -- -0.49934 -0.49739 -0.49739 -0.48284 -0.47888 Beta occ. eigenvalues -- -0.47193 -0.47193 -0.46104 -0.46104 -0.46000 Beta occ. eigenvalues -- -0.45885 -0.44695 -0.43750 -0.42195 -0.41234 Beta occ. eigenvalues -- -0.41234 -0.28266 -0.28266 -0.27899 Beta virt. eigenvalues -- -0.04003 -0.04003 -0.03342 -0.03342 -0.02601 Beta virt. eigenvalues -- -0.02254 -0.01844 -0.01221 -0.01068 -0.01068 Beta virt. eigenvalues -- 0.00441 0.01641 0.01938 0.01938 0.02910 Beta virt. eigenvalues -- 0.04181 0.04181 0.04671 0.21584 0.22054 Beta virt. eigenvalues -- 0.22054 0.31986 0.32937 0.36470 0.42107 Beta virt. eigenvalues -- 0.42678 0.42678 0.45686 0.45686 0.46224 Beta virt. eigenvalues -- 0.57747 0.57747 0.58823 0.64605 0.67804 Beta virt. eigenvalues -- 0.69023 0.69023 0.69185 0.69343 0.70443 Beta virt. eigenvalues -- 0.71216 0.71216 0.71662 0.71662 0.71866 Beta virt. eigenvalues -- 0.78692 0.79939 0.79939 0.80175 0.80591 Beta virt. eigenvalues -- 0.80828 0.86276 0.88001 0.88001 0.95608 Beta virt. eigenvalues -- 0.96264 0.96264 0.97543 0.97707 0.97707 Beta virt. eigenvalues -- 0.98481 1.03355 1.03762 1.04982 1.05637 Beta virt. eigenvalues -- 1.05637 1.10486 1.10486 1.10746 1.13463 Beta virt. eigenvalues -- 1.13463 1.14101 1.44708 1.45139 1.45351 Beta virt. eigenvalues -- 1.45964 1.46152 1.47279 1.47288 1.47601 Beta virt. eigenvalues -- 1.47732 1.47732 1.48618 1.51141 1.51141 Beta virt. eigenvalues -- 1.52366 1.52366 1.54196 1.55006 1.55726 Beta virt. eigenvalues -- 1.55939 1.55939 1.56739 1.58647 1.58647 Beta virt. eigenvalues -- 1.58697 1.78484 1.78484 1.78804 1.79729 Beta virt. eigenvalues -- 1.80434 1.80471 1.81207 1.81207 1.93201 Beta virt. eigenvalues -- 1.95541 1.95768 1.95784 1.95831 1.96120 Beta virt. eigenvalues -- 1.98159 1.98159 1.98200 1.98200 2.04830 Beta virt. eigenvalues -- 2.05880 2.46875 2.49036 2.49036 2.55220 Beta virt. eigenvalues -- 2.60615 2.60615 2.62211 2.62211 2.62578 Beta virt. eigenvalues -- 2.63062 2.63801 2.63801 2.64888 2.74749 Beta virt. eigenvalues -- 2.74749 2.75246 2.89038 2.90581 3.05190 Beta virt. eigenvalues -- 3.06266 3.08537 3.08537 3.13776 3.15063 Beta virt. eigenvalues -- 38.51132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 14.152197 0.131361 0.320917 0.320917 0.131361 0.320917 2 C 0.131361 4.911409 -0.021955 -0.021955 -0.019333 -0.021955 3 C 0.320917 -0.021955 4.787544 0.002170 -0.021955 0.002170 4 C 0.320917 -0.021955 0.002170 4.787544 -0.021955 -0.015593 5 C 0.131361 -0.019333 -0.021955 -0.021955 4.911409 -0.021955 6 C 0.320917 -0.021955 0.002170 -0.015593 -0.021955 4.787544 7 C 0.320917 -0.021955 -0.015593 0.002170 -0.021955 0.002170 8 O -0.001142 -0.000086 -0.001423 0.000008 -0.000086 0.638696 9 O -0.001142 -0.000086 0.638696 -0.001423 -0.000086 -0.001423 10 O 0.018181 0.000023 -0.000547 -0.000547 0.652411 -0.000547 11 O -0.001142 -0.000086 -0.001423 0.638696 -0.000086 0.000008 12 O -0.001142 -0.000086 0.000008 -0.001423 -0.000086 -0.001423 13 O 0.018181 0.652411 -0.000547 -0.000547 0.000023 -0.000547 7 8 9 10 11 12 1 Mn 0.320917 -0.001142 -0.001142 0.018181 -0.001142 -0.001142 2 C -0.021955 -0.000086 -0.000086 0.000023 -0.000086 -0.000086 3 C -0.015593 -0.001423 0.638696 -0.000547 -0.001423 0.000008 4 C 0.002170 0.000008 -0.001423 -0.000547 0.638696 -0.001423 5 C -0.021955 -0.000086 -0.000086 0.652411 -0.000086 -0.000086 6 C 0.002170 0.638696 -0.001423 -0.000547 0.000008 -0.001423 7 C 4.787544 -0.001423 0.000008 -0.000547 -0.001423 0.638696 8 O -0.001423 7.596604 0.000016 0.000002 0.000000 0.000016 9 O 0.000008 0.000016 7.596604 0.000002 0.000016 0.000000 10 O -0.000547 0.000002 0.000002 7.540167 0.000002 0.000002 11 O -0.001423 0.000000 0.000016 0.000002 7.596604 0.000016 12 O 0.638696 0.000016 0.000000 0.000002 0.000016 7.596604 13 O -0.000547 0.000002 0.000002 0.000000 0.000002 0.000002 13 1 Mn 0.018181 2 C 0.652411 3 C -0.000547 4 C -0.000547 5 C 0.000023 6 C -0.000547 7 C -0.000547 8 O 0.000002 9 O 0.000002 10 O 0.000000 11 O 0.000002 12 O 0.000002 13 O 7.540167 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Mn -0.002153 -0.132978 0.055384 0.055384 -0.132978 0.055384 2 C -0.132978 0.273099 -0.018711 -0.018711 -0.003302 -0.018711 3 C 0.055384 -0.018711 0.213818 0.005203 -0.018711 0.005203 4 C 0.055384 -0.018711 0.005203 0.213818 -0.018711 0.000805 5 C -0.132978 -0.003302 -0.018711 -0.018711 0.273099 -0.018711 6 C 0.055384 -0.018711 0.005203 0.000805 -0.018711 0.213818 7 C 0.055384 -0.018711 0.000805 0.005203 -0.018711 0.005203 8 O -0.010556 0.001007 -0.000333 -0.000002 0.001007 -0.063471 9 O -0.010556 0.001007 -0.063471 -0.000333 0.001007 -0.000333 10 O 0.010917 0.000011 0.000504 0.000504 -0.022578 0.000504 11 O -0.010556 0.001007 -0.000333 -0.063471 0.001007 -0.000002 12 O -0.010556 0.001007 -0.000002 -0.000333 0.001007 -0.000333 13 O 0.010917 -0.022578 0.000504 0.000504 0.000011 0.000504 7 8 9 10 11 12 1 Mn 0.055384 -0.010556 -0.010556 0.010917 -0.010556 -0.010556 2 C -0.018711 0.001007 0.001007 0.000011 0.001007 0.001007 3 C 0.000805 -0.000333 -0.063471 0.000504 -0.000333 -0.000002 4 C 0.005203 -0.000002 -0.000333 0.000504 -0.063471 -0.000333 5 C -0.018711 0.001007 0.001007 -0.022578 0.001007 0.001007 6 C 0.005203 -0.063471 -0.000333 0.000504 -0.000002 -0.000333 7 C 0.213818 -0.000333 -0.000002 0.000504 -0.000333 -0.063471 8 O -0.000333 0.137379 0.000006 -0.000008 0.000000 0.000006 9 O -0.000002 0.000006 0.137379 -0.000008 0.000006 0.000000 10 O 0.000504 -0.000008 -0.000008 0.010601 -0.000008 -0.000008 11 O -0.000333 0.000000 0.000006 -0.000008 0.137379 0.000006 12 O -0.063471 0.000006 0.000000 -0.000008 0.000006 0.137379 13 O 0.000504 -0.000008 -0.000008 0.000000 -0.000008 -0.000008 13 1 Mn 0.010917 2 C -0.022578 3 C 0.000504 4 C 0.000504 5 C 0.000011 6 C 0.000504 7 C 0.000504 8 O -0.000008 9 O -0.000008 10 O 0.000000 11 O -0.000008 12 O -0.000008 13 O 0.010601 Mulliken charges and spin densities: 1 2 1 Mn -0.730382 -0.066963 2 C 0.412290 0.043437 3 C 0.311936 0.179860 4 C 0.311936 0.179860 5 C 0.412290 0.043437 6 C 0.311936 0.179860 7 C 0.311936 0.179860 8 O -0.231184 0.064695 9 O -0.231184 0.064695 10 O -0.208603 0.000935 11 O -0.231184 0.064695 12 O -0.231184 0.064695 13 O -0.208603 0.000935 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mn -0.730382 -0.066963 2 C 0.412290 0.043437 3 C 0.311936 0.179860 4 C 0.311936 0.179860 5 C 0.412290 0.043437 6 C 0.311936 0.179860 7 C 0.311936 0.179860 8 O -0.231184 0.064695 9 O -0.231184 0.064695 10 O -0.208603 0.000935 11 O -0.231184 0.064695 12 O -0.231184 0.064695 13 O -0.208603 0.000935 Electronic spatial extent (au): = 2264.5022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7306 YY= -82.7306 ZZ= -77.2595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8237 YY= -1.8237 ZZ= 3.6474 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= -992.3816 YYYY= -992.3816 ZZZZ= -933.7207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.7815 XXZZ= -282.3731 YYZZ= -282.3731 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.163102595231D+02 E-N=-3.463523399799D+03 KE= 7.316869206652D+02 Symmetry AG KE= 3.199897657926D+02 Symmetry B1G KE= 1.712738428848D+01 Symmetry B2G KE= 1.696738069862D+01 Symmetry B3G KE= 1.696738069862D+01 Symmetry AU KE= 7.742449730275D-33 Symmetry B1U KE= 1.215798402888D+02 Symmetry B2U KE= 1.195275844491D+02 Symmetry B3U KE= 1.195275844491D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) 0.00000 -0.00193 -0.00069 -0.00064 2 C(13) 0.14353 161.35158 57.57426 53.82109 3 C(13) 0.02237 25.14823 8.97351 8.38855 4 C(13) 0.02237 25.14823 8.97351 8.38855 5 C(13) 0.14353 161.35158 57.57426 53.82109 6 C(13) 0.02237 25.14823 8.97351 8.38855 7 C(13) 0.02237 25.14823 8.97351 8.38855 8 O(17) 0.01842 -11.16731 -3.98478 -3.72502 9 O(17) 0.01842 -11.16731 -3.98478 -3.72502 10 O(17) 0.00188 -1.14140 -0.40728 -0.38073 11 O(17) 0.01842 -11.16731 -3.98478 -3.72502 12 O(17) 0.01842 -11.16731 -3.98478 -3.72502 13 O(17) 0.00188 -1.14140 -0.40728 -0.38073 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.045254 0.045254 -0.090509 2 Atom -0.018104 -0.018104 0.036209 3 Atom -0.105642 -0.106678 0.212320 4 Atom -0.106678 -0.105642 0.212320 5 Atom -0.018104 -0.018104 0.036209 6 Atom -0.106678 -0.105642 0.212320 7 Atom -0.105642 -0.106678 0.212320 8 Atom -0.181116 -0.189933 0.371050 9 Atom -0.189933 -0.181116 0.371050 10 Atom -0.005789 -0.005789 0.011579 11 Atom -0.181116 -0.189933 0.371050 12 Atom -0.189933 -0.181116 0.371050 13 Atom -0.005789 -0.005789 0.011579 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0905 -11.942 -4.261 -3.983 0.0000 0.0000 1.0000 1 Mn(55) Bbb 0.0453 5.971 2.131 1.992 0.0000 1.0000 0.0000 Bcc 0.0453 5.971 2.131 1.992 1.0000 0.0000 0.0000 Baa -0.0181 -2.429 -0.867 -0.810 0.0000 1.0000 0.0000 2 C(13) Bbb -0.0181 -2.429 -0.867 -0.810 1.0000 0.0000 0.0000 Bcc 0.0362 4.859 1.734 1.621 0.0000 0.0000 1.0000 Baa -0.1067 -14.315 -5.108 -4.775 0.0000 1.0000 0.0000 3 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 1.0000 0.0000 0.0000 Bcc 0.2123 28.491 10.166 9.504 0.0000 0.0000 1.0000 Baa -0.1067 -14.315 -5.108 -4.775 1.0000 0.0000 0.0000 4 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 0.0000 1.0000 0.0000 Bcc 0.2123 28.491 10.166 9.504 0.0000 0.0000 1.0000 Baa -0.0181 -2.429 -0.867 -0.810 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0181 -2.429 -0.867 -0.810 1.0000 0.0000 0.0000 Bcc 0.0362 4.859 1.734 1.621 0.0000 0.0000 1.0000 Baa -0.1067 -14.315 -5.108 -4.775 1.0000 0.0000 0.0000 6 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 0.0000 1.0000 0.0000 Bcc 0.2123 28.491 10.166 9.504 0.0000 0.0000 1.0000 Baa -0.1067 -14.315 -5.108 -4.775 0.0000 1.0000 0.0000 7 C(13) Bbb -0.1056 -14.176 -5.058 -4.729 1.0000 0.0000 0.0000 Bcc 0.2123 28.491 10.166 9.504 0.0000 0.0000 1.0000 Baa -0.1899 13.743 4.904 4.584 0.0000 1.0000 0.0000 8 O(17) Bbb -0.1811 13.105 4.676 4.372 1.0000 0.0000 0.0000 Bcc 0.3710 -26.849 -9.580 -8.956 0.0000 0.0000 1.0000 Baa -0.1899 13.743 4.904 4.584 1.0000 0.0000 0.0000 9 O(17) Bbb -0.1811 13.105 4.676 4.372 0.0000 1.0000 0.0000 Bcc 0.3710 -26.849 -9.580 -8.956 0.0000 0.0000 1.0000 Baa -0.0058 0.419 0.149 0.140 0.0000 1.0000 0.0000 10 O(17) Bbb -0.0058 0.419 0.149 0.140 1.0000 0.0000 0.0000 Bcc 0.0116 -0.838 -0.299 -0.279 0.0000 0.0000 1.0000 Baa -0.1899 13.743 4.904 4.584 0.0000 1.0000 0.0000 11 O(17) Bbb -0.1811 13.105 4.676 4.372 1.0000 0.0000 0.0000 Bcc 0.3710 -26.849 -9.580 -8.956 0.0000 0.0000 1.0000 Baa -0.1899 13.743 4.904 4.584 1.0000 0.0000 0.0000 12 O(17) Bbb -0.1811 13.105 4.676 4.372 0.0000 1.0000 0.0000 Bcc 0.3710 -26.849 -9.580 -8.956 0.0000 0.0000 1.0000 Baa -0.0058 0.419 0.149 0.140 0.0000 1.0000 0.0000 13 O(17) Bbb -0.0058 0.419 0.149 0.140 1.0000 0.0000 0.0000 Bcc 0.0116 -0.838 -0.299 -0.279 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Density matrix has only Abelian symmetry. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6846. LDataN: DoStor=T MaxTD1= 5 Len= 102 Density matrix has only Abelian symmetry. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.074295912 3 6 0.000000000 -0.115088282 0.000000000 4 6 -0.115088282 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.074295912 6 6 0.115088282 0.000000000 0.000000000 7 6 0.000000000 0.115088282 0.000000000 8 8 -0.106212342 0.000000000 0.000000000 9 8 0.000000000 0.106212342 0.000000000 10 8 0.000000000 0.000000000 -0.070528767 11 8 0.106212342 0.000000000 0.000000000 12 8 0.000000000 -0.106212342 0.000000000 13 8 0.000000000 0.000000000 0.070528767 ------------------------------------------------------------------- Cartesian Forces: Max 0.115088282 RMS 0.055260195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106212342 RMS 0.033291552 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 --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.14141 0.14141 0.16428 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16428 Eigenvalues --- 0.19480 0.22054 1.62060 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-3.49886197D-02 EMin= 5.45649271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01504136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66607 -0.00377 0.00000 -0.01890 -0.01890 3.64716 R2 3.66607 -0.00888 0.00000 -0.04454 -0.04454 3.62153 R3 3.66607 -0.00888 0.00000 -0.04454 -0.04454 3.62153 R4 3.66607 -0.00377 0.00000 -0.01890 -0.01890 3.64716 R5 3.66607 -0.00888 0.00000 -0.04454 -0.04454 3.62153 R6 3.66607 -0.00888 0.00000 -0.04454 -0.04454 3.62153 R7 2.10780 0.07053 0.00000 0.04260 0.04260 2.15040 R8 2.10780 0.10621 0.00000 0.06415 0.06415 2.17195 R9 2.10780 0.10621 0.00000 0.06415 0.06415 2.17195 R10 2.10780 0.07053 0.00000 0.04260 0.04260 2.15040 R11 2.10780 0.10621 0.00000 0.06415 0.06415 2.17195 R12 2.10780 0.10621 0.00000 0.06415 0.06415 2.17195 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 0.106212 0.000450 NO RMS Force 0.033292 0.000300 NO Maximum Displacement 0.044542 0.001800 NO RMS Displacement 0.015041 0.001200 NO Predicted change in Energy=-1.799715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.929996 3 6 0 0.000000 1.916430 0.000000 4 6 0 1.916430 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.929996 6 6 0 -1.916430 0.000000 0.000000 7 6 0 0.000000 -1.916430 0.000000 8 8 0 -3.065778 0.000000 0.000000 9 8 0 0.000000 3.065778 0.000000 10 8 0 0.000000 0.000000 -3.067939 11 8 0 3.065778 0.000000 0.000000 12 8 0 0.000000 -3.065778 0.000000 13 8 0 0.000000 0.000000 3.067939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.929996 0.000000 3 C 1.916430 2.719851 0.000000 4 C 1.916430 2.719851 2.710241 0.000000 5 C 1.929996 3.859992 2.719851 2.719851 0.000000 6 C 1.916430 2.719851 2.710241 3.832859 2.719851 7 C 1.916430 2.719851 3.832859 2.710241 2.719851 8 O 3.065778 3.622690 3.615480 4.982208 3.622690 9 O 3.065778 3.622690 1.149349 3.615480 3.622690 10 O 3.067939 4.997936 3.617313 3.617313 1.137943 11 O 3.065778 3.622690 3.615480 1.149349 3.622690 12 O 3.065778 3.622690 4.982208 3.615480 3.622690 13 O 3.067939 1.137943 3.617313 3.617313 4.997936 6 7 8 9 10 6 C 0.000000 7 C 2.710241 0.000000 8 O 1.149349 3.615480 0.000000 9 O 3.615480 4.982208 4.335665 0.000000 10 O 3.617313 3.617313 4.337194 4.337194 0.000000 11 O 4.982208 3.615480 6.131557 4.335665 4.337194 12 O 3.615480 1.149349 4.335665 6.131557 4.337194 13 O 3.617313 3.617313 4.337194 4.337194 6.135879 11 12 13 11 O 0.000000 12 O 4.335665 0.000000 13 O 4.337194 4.337194 0.000000 Stoichiometry C6MnO6(2) Framework group D4H[O(Mn),C4(OC.CO),2C2'(OC.CO)] Deg. of freedom 4 Full point group D4H NOp 16 Omega: Change in point group or standard orientation. Old FWG=OH [O(Mn1),3C4(O1C1.C1O1)] New FWG=D04H [O(Mn1),C4(O1C1.C1O1),2C2'(O1C1.C1O1)] 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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.929996 3 6 0 0.000000 1.916430 0.000000 4 6 0 1.916430 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.929996 6 6 0 -1.916430 0.000000 0.000000 7 6 0 0.000000 -1.916430 0.000000 8 8 0 -3.065778 0.000000 0.000000 9 8 0 0.000000 3.065778 0.000000 10 8 0 0.000000 0.000000 -3.067939 11 8 0 3.065778 0.000000 0.000000 12 8 0 0.000000 -3.065778 0.000000 13 8 0 0.000000 0.000000 3.067939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6498929 0.6484949 0.6484949 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 50 alpha electrons 49 beta electrons nuclear repulsion energy 814.3847409610 Hartrees. NAtoms= 13 NActive= 13 NUniq= 5 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. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6838. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.42D-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\jh3817\Course work\YEAR 2 Labs\MO Labs\Mn(CO)6+_freq_op.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: Alpha Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (EG) (EG) (B2U) (A2G) (A1G) (B1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A2U) Virtual (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (B2G) (A2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Beta Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (B2G) (A2U) (EU) (EU) (EG) (EG) (A2G) (B2U) (A1G) (B1G) (A2U) (EU) (EU) (EG) (EG) (B2G) Virtual (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (B2G) (A2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 ExpMin= 2.10D-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 and R2 ints in memory in symmetry-blocked form, NReq=185936081. 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 6 forward-backward iterations SCF Done: E(UB3LYP) = -783.879842512 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0727 = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7637, after 0.7501 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6838. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.012700195 3 6 0.000000000 -0.024239464 0.000000000 4 6 -0.024239464 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.012700195 6 6 0.024239464 0.000000000 0.000000000 7 6 0.000000000 0.024239464 0.000000000 8 8 -0.018878277 0.000000000 0.000000000 9 8 0.000000000 0.018878277 0.000000000 10 8 0.000000000 0.000000000 -0.010557041 11 8 0.018878277 0.000000000 0.000000000 12 8 0.000000000 -0.018878277 0.000000000 13 8 0.000000000 0.000000000 0.010557041 ------------------------------------------------------------------- Cartesian Forces: Max 0.024239464 RMS 0.010526226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018878277 RMS 0.005954184 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= -2.04D-02 DEPred=-1.80D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0861D-01 Trust test= 1.13D+00 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.14141 0.14141 0.15715 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16429 Eigenvalues --- 0.19480 0.22054 1.40490 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62223 RFO step: Lambda=-9.48810129D-04 EMin= 5.45649271D-02 Quartic linear search produced a step of 0.27431. Iteration 1 RMS(Cart)= 0.01696152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64716 -0.00214 -0.00519 -0.01436 -0.01955 3.62762 R2 3.62153 -0.00536 -0.01222 -0.03624 -0.04846 3.57307 R3 3.62153 -0.00536 -0.01222 -0.03624 -0.04846 3.57307 R4 3.64716 -0.00214 -0.00519 -0.01436 -0.01955 3.62762 R5 3.62153 -0.00536 -0.01222 -0.03624 -0.04846 3.57307 R6 3.62153 -0.00536 -0.01222 -0.03624 -0.04846 3.57307 R7 2.15040 0.01056 0.01169 -0.00214 0.00955 2.15995 R8 2.17195 0.01888 0.01760 -0.00088 0.01672 2.18868 R9 2.17195 0.01888 0.01760 -0.00088 0.01672 2.18868 R10 2.15040 0.01056 0.01169 -0.00214 0.00955 2.15995 R11 2.17195 0.01888 0.01760 -0.00088 0.01672 2.18868 R12 2.17195 0.01888 0.01760 -0.00088 0.01672 2.18868 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 0.018878 0.000450 NO RMS Force 0.005954 0.000300 NO Maximum Displacement 0.048457 0.001800 NO RMS Displacement 0.016962 0.001200 NO Predicted change in Energy=-1.055969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.919653 3 6 0 0.000000 1.890787 0.000000 4 6 0 1.890787 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.919653 6 6 0 -1.890787 0.000000 0.000000 7 6 0 0.000000 -1.890787 0.000000 8 8 0 -3.048985 0.000000 0.000000 9 8 0 0.000000 3.048985 0.000000 10 8 0 0.000000 0.000000 -3.062649 11 8 0 3.048985 0.000000 0.000000 12 8 0 0.000000 -3.048985 0.000000 13 8 0 0.000000 0.000000 3.062649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.919653 0.000000 3 C 1.890787 2.694465 0.000000 4 C 1.890787 2.694465 2.673977 0.000000 5 C 1.919653 3.839305 2.694465 2.694465 0.000000 6 C 1.890787 2.694465 2.673977 3.781575 2.694465 7 C 1.890787 2.694465 3.781575 2.673977 2.694465 8 O 3.048985 3.602968 3.587671 4.939772 3.602968 9 O 3.048985 3.602968 1.158198 3.587671 3.602968 10 O 3.062649 4.982302 3.599291 3.599291 1.142996 11 O 3.048985 3.602968 3.587671 1.158198 3.602968 12 O 3.048985 3.602968 4.939772 3.587671 3.602968 13 O 3.062649 1.142996 3.599291 3.599291 4.982302 6 7 8 9 10 6 C 0.000000 7 C 2.673977 0.000000 8 O 1.158198 3.587671 0.000000 9 O 3.587671 4.939772 4.311916 0.000000 10 O 3.599291 3.599291 4.321589 4.321589 0.000000 11 O 4.939772 3.587671 6.097970 4.311916 4.321589 12 O 3.587671 1.158198 4.311916 6.097970 4.321589 13 O 3.599291 3.599291 4.321589 4.321589 6.125298 11 12 13 11 O 0.000000 12 O 4.311916 0.000000 13 O 4.321589 4.321589 0.000000 Stoichiometry C6MnO6(2) Framework group D4H[O(Mn),C4(OC.CO),2C2'(OC.CO)] Deg. of freedom 4 Full point group D4H NOp 16 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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.919653 3 6 0 0.000000 1.890787 0.000000 4 6 0 1.890787 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.919653 6 6 0 -1.890787 0.000000 0.000000 7 6 0 0.000000 -1.890787 0.000000 8 8 0 -3.048985 0.000000 0.000000 9 8 0 0.000000 3.048985 0.000000 10 8 0 0.000000 0.000000 -3.062649 11 8 0 3.048985 0.000000 0.000000 12 8 0 0.000000 -3.048985 0.000000 13 8 0 0.000000 0.000000 3.062649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6594380 0.6548993 0.6548993 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 50 alpha electrons 49 beta electrons nuclear repulsion energy 818.4235615435 Hartrees. NAtoms= 13 NActive= 13 NUniq= 5 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. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.36D-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\jh3817\Course work\YEAR 2 Labs\MO Labs\Mn(CO)6+_freq_op.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: Alpha Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (EG) (EG) (B2U) (A1G) (A2G) (B1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A2U) Virtual (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Beta Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (A1G) (EG) (EG) (A2G) (B2U) (B1G) (A2U) (EU) (EU) (EG) (EG) (B2G) Virtual (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 ExpMin= 2.10D-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 and R2 ints in memory in symmetry-blocked form, NReq=185936081. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 7 forward-backward iterations SCF Done: E(UB3LYP) = -783.881049345 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0729 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, after 0.7501 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.002077535 3 6 0.000000000 0.000640952 0.000000000 4 6 0.000640952 0.000000000 0.000000000 5 6 0.000000000 0.000000000 -0.002077535 6 6 -0.000640952 0.000000000 0.000000000 7 6 0.000000000 -0.000640952 0.000000000 8 8 -0.000177232 0.000000000 0.000000000 9 8 0.000000000 0.000177232 0.000000000 10 8 0.000000000 0.000000000 0.001643060 11 8 0.000177232 0.000000000 0.000000000 12 8 0.000000000 -0.000177232 0.000000000 13 8 0.000000000 0.000000000 -0.001643060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077535 RMS 0.000636507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643060 RMS 0.000414251 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= -1.21D-03 DEPred=-1.06D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2112D-01 Trust test= 1.14D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.14141 0.14141 0.14934 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16430 Eigenvalues --- 0.19480 0.22054 1.34237 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.63020 RFO step: Lambda=-1.02107100D-05 EMin= 5.45649271D-02 Quartic linear search produced a step of -0.06863. Iteration 1 RMS(Cart)= 0.00222316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.25D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62762 0.00043 0.00134 0.00145 0.00279 3.63041 R2 3.57307 0.00082 0.00333 0.00209 0.00542 3.57849 R3 3.57307 0.00082 0.00333 0.00209 0.00542 3.57849 R4 3.62762 0.00043 0.00134 0.00145 0.00279 3.63041 R5 3.57307 0.00082 0.00333 0.00209 0.00542 3.57849 R6 3.57307 0.00082 0.00333 0.00209 0.00542 3.57849 R7 2.15995 -0.00164 -0.00066 -0.00048 -0.00114 2.15881 R8 2.18868 0.00018 -0.00115 0.00095 -0.00020 2.18848 R9 2.18868 0.00018 -0.00115 0.00095 -0.00020 2.18848 R10 2.15995 -0.00164 -0.00066 -0.00048 -0.00114 2.15881 R11 2.18868 0.00018 -0.00115 0.00095 -0.00020 2.18848 R12 2.18868 0.00018 -0.00115 0.00095 -0.00020 2.18848 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 0.001643 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.005415 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-1.208919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.921129 3 6 0 0.000000 1.893653 0.000000 4 6 0 1.893653 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.921129 6 6 0 -1.893653 0.000000 0.000000 7 6 0 0.000000 -1.893653 0.000000 8 8 0 -3.051745 0.000000 0.000000 9 8 0 0.000000 3.051745 0.000000 10 8 0 0.000000 0.000000 -3.063523 11 8 0 3.051745 0.000000 0.000000 12 8 0 0.000000 -3.051745 0.000000 13 8 0 0.000000 0.000000 3.063523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.921129 0.000000 3 C 1.893653 2.697528 0.000000 4 C 1.893653 2.697528 2.678030 0.000000 5 C 1.921129 3.842258 2.697528 2.697528 0.000000 6 C 1.893653 2.697528 2.678030 3.787306 2.697528 7 C 1.893653 2.697528 3.787306 2.678030 2.697528 8 O 3.051745 3.606090 3.591527 4.945398 3.606090 9 O 3.051745 3.606090 1.158092 3.591527 3.606090 10 O 3.063523 4.984652 3.601541 3.601541 1.142394 11 O 3.051745 3.606090 3.591527 1.158092 3.606090 12 O 3.051745 3.606090 4.945398 3.591527 3.606090 13 O 3.063523 1.142394 3.601541 3.601541 4.984652 6 7 8 9 10 6 C 0.000000 7 C 2.678030 0.000000 8 O 1.158092 3.591527 0.000000 9 O 3.591527 4.945398 4.315819 0.000000 10 O 3.601541 3.601541 4.324155 4.324155 0.000000 11 O 4.945398 3.591527 6.103490 4.315819 4.324155 12 O 3.591527 1.158092 4.315819 6.103490 4.324155 13 O 3.601541 3.601541 4.324155 4.324155 6.127046 11 12 13 11 O 0.000000 12 O 4.315819 0.000000 13 O 4.324155 4.324155 0.000000 Stoichiometry C6MnO6(2) Framework group D4H[O(Mn),C4(OC.CO),2C2'(OC.CO)] Deg. of freedom 4 Full point group D4H NOp 16 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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.921129 3 6 0 0.000000 1.893653 0.000000 4 6 0 1.893653 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.921129 6 6 0 -1.893653 0.000000 0.000000 7 6 0 0.000000 -1.893653 0.000000 8 8 0 -3.051745 0.000000 0.000000 9 8 0 0.000000 3.051745 0.000000 10 8 0 0.000000 0.000000 -3.063523 11 8 0 3.051745 0.000000 0.000000 12 8 0 0.000000 -3.051745 0.000000 13 8 0 0.000000 0.000000 3.063523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6580660 0.6539618 0.6539618 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 50 alpha electrons 49 beta electrons nuclear repulsion energy 817.8004746921 Hartrees. NAtoms= 13 NActive= 13 NUniq= 5 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. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.37D-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\jh3817\Course work\YEAR 2 Labs\MO Labs\Mn(CO)6+_freq_op.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: Alpha Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (A1G) (EU) (EU) (EG) (EG) (B2U) (B1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A2U) Virtual (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Beta Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2G) (B2U) (A2U) (EU) (EU) (EG) (EG) (B2G) Virtual (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (B1U) (A1U) (B1U) (A1U) (B1U) (A2U) (A2U) (B2U) (A2U) (A2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=185936081. 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 5 forward-backward iterations SCF Done: E(UB3LYP) = -783.881061874 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0729 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000362835 3 6 0.000000000 -0.000260169 0.000000000 4 6 -0.000260169 0.000000000 0.000000000 5 6 0.000000000 0.000000000 -0.000362835 6 6 0.000260169 0.000000000 0.000000000 7 6 0.000000000 0.000260169 0.000000000 8 8 -0.000282766 0.000000000 0.000000000 9 8 0.000000000 0.000282766 0.000000000 10 8 0.000000000 0.000000000 0.000279678 11 8 0.000282766 0.000000000 0.000000000 12 8 0.000000000 -0.000282766 0.000000000 13 8 0.000000000 0.000000000 -0.000279678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362835 RMS 0.000160952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282766 RMS 0.000099211 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= -1.25D-05 DEPred=-1.21D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4937D-02 Trust test= 1.04D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.05456 0.05456 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.14141 0.14141 0.14742 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16646 Eigenvalues --- 0.19480 0.22054 1.33332 1.53210 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.44006363D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06096 -0.06096 Iteration 1 RMS(Cart)= 0.00017687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63041 0.00008 0.00017 0.00039 0.00056 3.63097 R2 3.57849 0.00002 0.00033 -0.00016 0.00017 3.57865 R3 3.57849 0.00002 0.00033 -0.00016 0.00017 3.57865 R4 3.63041 0.00008 0.00017 0.00039 0.00056 3.63097 R5 3.57849 0.00002 0.00033 -0.00016 0.00017 3.57865 R6 3.57849 0.00002 0.00033 -0.00016 0.00017 3.57865 R7 2.15881 -0.00028 -0.00007 -0.00012 -0.00019 2.15862 R8 2.18848 0.00028 -0.00001 0.00022 0.00021 2.18868 R9 2.18848 0.00028 -0.00001 0.00022 0.00021 2.18868 R10 2.15881 -0.00028 -0.00007 -0.00012 -0.00019 2.15862 R11 2.18848 0.00028 -0.00001 0.00022 0.00021 2.18868 R12 2.18848 0.00028 -0.00001 0.00022 0.00021 2.18868 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 0.000283 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.250518D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9211 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.8937 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8937 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9211 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.8937 -DE/DX = 0.0 ! ! R6 R(1,7) 1.8937 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1424 -DE/DX = -0.0003 ! ! R8 R(3,9) 1.1581 -DE/DX = 0.0003 ! ! R9 R(4,11) 1.1581 -DE/DX = 0.0003 ! ! R10 R(5,10) 1.1424 -DE/DX = -0.0003 ! ! R11 R(6,8) 1.1581 -DE/DX = 0.0003 ! ! R12 R(7,12) 1.1581 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,11,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,10,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,12,8,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,11,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,12,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) 90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) -90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.921129 3 6 0 0.000000 1.893653 0.000000 4 6 0 1.893653 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.921129 6 6 0 -1.893653 0.000000 0.000000 7 6 0 0.000000 -1.893653 0.000000 8 8 0 -3.051745 0.000000 0.000000 9 8 0 0.000000 3.051745 0.000000 10 8 0 0.000000 0.000000 -3.063523 11 8 0 3.051745 0.000000 0.000000 12 8 0 0.000000 -3.051745 0.000000 13 8 0 0.000000 0.000000 3.063523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.921129 0.000000 3 C 1.893653 2.697528 0.000000 4 C 1.893653 2.697528 2.678030 0.000000 5 C 1.921129 3.842258 2.697528 2.697528 0.000000 6 C 1.893653 2.697528 2.678030 3.787306 2.697528 7 C 1.893653 2.697528 3.787306 2.678030 2.697528 8 O 3.051745 3.606090 3.591527 4.945398 3.606090 9 O 3.051745 3.606090 1.158092 3.591527 3.606090 10 O 3.063523 4.984652 3.601541 3.601541 1.142394 11 O 3.051745 3.606090 3.591527 1.158092 3.606090 12 O 3.051745 3.606090 4.945398 3.591527 3.606090 13 O 3.063523 1.142394 3.601541 3.601541 4.984652 6 7 8 9 10 6 C 0.000000 7 C 2.678030 0.000000 8 O 1.158092 3.591527 0.000000 9 O 3.591527 4.945398 4.315819 0.000000 10 O 3.601541 3.601541 4.324155 4.324155 0.000000 11 O 4.945398 3.591527 6.103490 4.315819 4.324155 12 O 3.591527 1.158092 4.315819 6.103490 4.324155 13 O 3.601541 3.601541 4.324155 4.324155 6.127046 11 12 13 11 O 0.000000 12 O 4.315819 0.000000 13 O 4.324155 4.324155 0.000000 Stoichiometry C6MnO6(2) Framework group D4H[O(Mn),C4(OC.CO),2C2'(OC.CO)] Deg. of freedom 4 Full point group D4H NOp 16 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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.921129 3 6 0 0.000000 1.893653 0.000000 4 6 0 1.893653 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.921129 6 6 0 -1.893653 0.000000 0.000000 7 6 0 0.000000 -1.893653 0.000000 8 8 0 -3.051745 0.000000 0.000000 9 8 0 0.000000 3.051745 0.000000 10 8 0 0.000000 0.000000 -3.063523 11 8 0 3.051745 0.000000 0.000000 12 8 0 0.000000 -3.051745 0.000000 13 8 0 0.000000 0.000000 3.063523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6580660 0.6539618 0.6539618 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (A1G) (EU) (EU) (EG) (EG) (B2U) (B1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A2U) Virtual (EU) (EU) (EG) (EG) (B2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B2U) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EG) (EG) (A2G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A2G) (A1G) (B1U) (B1G) (B2G) (A1G) (B1U) (B1G) (EG) (EG) (A1U) (B2U) (EU) (EU) (B2U) (EU) (EU) (EG) (EG) (A2G) (A2U) (B1G) (A1G) (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B1U) (B1U) (A1U) (B1G) (B2U) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) Beta Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2G) (B2U) (A2U) (EU) (EU) (EG) (EG) (B2G) Virtual (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B2U) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EG) (EG) (A2G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1G) (B1U) (B1G) (B2G) (A1G) (B1G) (B1U) (EG) (EG) (A1U) (EU) (EU) (B2U) (B2U) (EU) (EU) (EG) (EG) (A2G) (A2U) (B1G) (A1G) (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B1U) (B1U) (A1U) (B1G) (B2U) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (B2G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) The electronic state is 2-A2U. Alpha occ. eigenvalues -- -19.27279 -19.27274 -19.23897 -19.23889 -19.23889 Alpha occ. eigenvalues -- -19.23889 -10.33888 -10.33886 -10.31120 -10.31120 Alpha occ. eigenvalues -- -10.31120 -10.31117 -3.19538 -2.11876 -2.11800 Alpha occ. eigenvalues -- -2.11800 -1.17823 -1.17813 -1.14013 -1.13951 Alpha occ. eigenvalues -- -1.13951 -1.13909 -0.63429 -0.59664 -0.58505 Alpha occ. eigenvalues -- -0.57443 -0.57443 -0.56888 -0.51511 -0.49904 Alpha occ. eigenvalues -- -0.49904 -0.49534 -0.49534 -0.48894 -0.47748 Alpha occ. eigenvalues -- -0.46567 -0.46513 -0.46513 -0.46336 -0.46336 Alpha occ. eigenvalues -- -0.46136 -0.45645 -0.44849 -0.43259 -0.42100 Alpha occ. eigenvalues -- -0.42100 -0.29366 -0.29366 -0.29166 -0.10146 Alpha virt. eigenvalues -- -0.05912 -0.05912 -0.05248 -0.05248 -0.04487 Alpha virt. eigenvalues -- -0.04072 -0.03427 -0.03427 -0.02642 -0.01614 Alpha virt. eigenvalues -- 0.00300 0.00300 0.01414 0.01840 0.01840 Alpha virt. eigenvalues -- 0.02310 0.02412 0.20443 0.21023 0.21023 Alpha virt. eigenvalues -- 0.31920 0.33210 0.34853 0.40786 0.41666 Alpha virt. eigenvalues -- 0.41666 0.44817 0.44817 0.46072 0.57686 Alpha virt. eigenvalues -- 0.57686 0.58234 0.62791 0.63012 0.64469 Alpha virt. eigenvalues -- 0.67381 0.67790 0.67790 0.68063 0.68063 Alpha virt. eigenvalues -- 0.68959 0.71236 0.71236 0.72586 0.78017 Alpha virt. eigenvalues -- 0.79993 0.80109 0.80116 0.80116 0.81133 Alpha virt. eigenvalues -- 0.84833 0.86490 0.86490 0.92117 0.95624 Alpha virt. eigenvalues -- 0.95624 0.96363 0.97231 0.97231 0.98463 Alpha virt. eigenvalues -- 1.00912 1.01520 1.01789 1.02656 1.02656 Alpha virt. eigenvalues -- 1.09269 1.09278 1.09278 1.11873 1.11873 Alpha virt. eigenvalues -- 1.12882 1.41973 1.44799 1.44957 1.45214 Alpha virt. eigenvalues -- 1.45869 1.47377 1.47726 1.47878 1.47878 Alpha virt. eigenvalues -- 1.47908 1.48940 1.48972 1.48972 1.49846 Alpha virt. eigenvalues -- 1.52170 1.52170 1.53493 1.53493 1.54839 Alpha virt. eigenvalues -- 1.57357 1.57472 1.58078 1.58622 1.58622 Alpha virt. eigenvalues -- 1.76315 1.76315 1.77169 1.78334 1.78618 Alpha virt. eigenvalues -- 1.78618 1.79277 1.80367 1.90957 1.92249 Alpha virt. eigenvalues -- 1.92703 1.93054 1.93529 1.93898 1.94910 Alpha virt. eigenvalues -- 1.94910 1.95129 1.95129 2.04467 2.04775 Alpha virt. eigenvalues -- 2.39777 2.39777 2.40573 2.47927 2.56260 Alpha virt. eigenvalues -- 2.56260 2.56371 2.57286 2.57286 2.57710 Alpha virt. eigenvalues -- 2.59448 2.59465 2.59465 2.71704 2.71704 Alpha virt. eigenvalues -- 2.72705 2.81591 2.82258 2.99845 3.01995 Alpha virt. eigenvalues -- 3.02501 3.02501 3.07532 3.07623 44.22172 Beta occ. eigenvalues -- -19.27265 -19.27261 -19.23652 -19.23644 -19.23644 Beta occ. eigenvalues -- -19.23644 -10.33672 -10.33671 -10.30824 -10.30824 Beta occ. eigenvalues -- -10.30824 -10.30821 -3.20520 -2.13061 -2.12757 Beta occ. eigenvalues -- -2.12757 -1.17778 -1.17769 -1.13540 -1.13481 Beta occ. eigenvalues -- -1.13481 -1.13439 -0.62716 -0.59445 -0.58082 Beta occ. eigenvalues -- -0.56659 -0.56659 -0.56169 -0.51122 -0.49646 Beta occ. eigenvalues -- -0.49646 -0.49389 -0.49389 -0.47722 -0.47496 Beta occ. eigenvalues -- -0.46222 -0.46222 -0.46081 -0.45275 -0.44969 Beta occ. eigenvalues -- -0.44969 -0.44598 -0.44579 -0.42059 -0.41450 Beta occ. eigenvalues -- -0.41450 -0.29976 -0.29976 -0.29655 Beta virt. eigenvalues -- -0.05531 -0.05531 -0.04833 -0.04833 -0.04043 Beta virt. eigenvalues -- -0.03994 -0.02949 -0.02949 -0.02838 -0.01716 Beta virt. eigenvalues -- -0.01487 0.01459 0.01855 0.01855 0.02403 Beta virt. eigenvalues -- 0.02474 0.02474 0.02936 0.20687 0.21213 Beta virt. eigenvalues -- 0.21213 0.31968 0.33310 0.35195 0.41278 Beta virt. eigenvalues -- 0.42062 0.42062 0.45533 0.45533 0.46311 Beta virt. eigenvalues -- 0.57884 0.57884 0.59341 0.63069 0.63446 Beta virt. eigenvalues -- 0.65126 0.67983 0.68073 0.68073 0.68206 Beta virt. eigenvalues -- 0.68206 0.68967 0.71680 0.71680 0.72746 Beta virt. eigenvalues -- 0.78077 0.80299 0.80335 0.80335 0.80526 Beta virt. eigenvalues -- 0.81352 0.85157 0.86726 0.86726 0.92352 Beta virt. eigenvalues -- 0.95763 0.95763 0.97237 0.97563 0.97563 Beta virt. eigenvalues -- 0.98575 1.01498 1.02170 1.02219 1.02878 Beta virt. eigenvalues -- 1.02878 1.09532 1.09532 1.09976 1.12418 Beta virt. eigenvalues -- 1.12418 1.13110 1.42109 1.45002 1.45147 Beta virt. eigenvalues -- 1.45402 1.46165 1.48263 1.48343 1.48807 Beta virt. eigenvalues -- 1.48807 1.48851 1.49191 1.49191 1.49255 Beta virt. eigenvalues -- 1.50676 1.52938 1.52938 1.54086 1.54086 Beta virt. eigenvalues -- 1.55011 1.57923 1.57971 1.58472 1.58961 Beta virt. eigenvalues -- 1.58961 1.76807 1.76807 1.77264 1.78622 Beta virt. eigenvalues -- 1.78863 1.78863 1.79478 1.80577 1.91167 Beta virt. eigenvalues -- 1.93231 1.93700 1.93717 1.93749 1.94081 Beta virt. eigenvalues -- 1.95920 1.95920 1.96115 1.96115 2.05094 Beta virt. eigenvalues -- 2.05670 2.40388 2.40388 2.40986 2.48471 Beta virt. eigenvalues -- 2.56465 2.56465 2.57331 2.57846 2.57846 Beta virt. eigenvalues -- 2.57879 2.59678 2.59678 2.60384 2.72399 Beta virt. eigenvalues -- 2.72399 2.72889 2.82166 2.82583 3.00032 Beta virt. eigenvalues -- 3.02106 3.02741 3.02741 3.07750 3.07893 Beta virt. eigenvalues -- 44.23160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 14.114629 0.142966 0.307740 0.307740 0.142966 0.307740 2 C 0.142966 4.912700 -0.022012 -0.022012 -0.021247 -0.022012 3 C 0.307740 -0.022012 4.819961 0.002744 -0.022012 0.002744 4 C 0.307740 -0.022012 0.002744 4.819961 -0.022012 -0.020539 5 C 0.142966 -0.021247 -0.022012 -0.022012 4.912700 -0.022012 6 C 0.307740 -0.022012 0.002744 -0.020539 -0.022012 4.819961 7 C 0.307740 -0.022012 -0.020539 0.002744 -0.022012 0.002744 8 O 0.001262 -0.000307 -0.001663 0.000020 -0.000307 0.604163 9 O 0.001262 -0.000307 0.604163 -0.001663 -0.000307 -0.001663 10 O 0.018958 0.000029 -0.000553 -0.000553 0.625736 -0.000553 11 O 0.001262 -0.000307 -0.001663 0.604163 -0.000307 0.000020 12 O 0.001262 -0.000307 0.000020 -0.001663 -0.000307 -0.001663 13 O 0.018958 0.625736 -0.000553 -0.000553 0.000029 -0.000553 7 8 9 10 11 12 1 Mn 0.307740 0.001262 0.001262 0.018958 0.001262 0.001262 2 C -0.022012 -0.000307 -0.000307 0.000029 -0.000307 -0.000307 3 C -0.020539 -0.001663 0.604163 -0.000553 -0.001663 0.000020 4 C 0.002744 0.000020 -0.001663 -0.000553 0.604163 -0.001663 5 C -0.022012 -0.000307 -0.000307 0.625736 -0.000307 -0.000307 6 C 0.002744 0.604163 -0.001663 -0.000553 0.000020 -0.001663 7 C 4.819961 -0.001663 0.000020 -0.000553 -0.001663 0.604163 8 O -0.001663 7.663141 0.000017 0.000002 0.000000 0.000017 9 O 0.000020 0.000017 7.663141 0.000002 0.000017 0.000000 10 O -0.000553 0.000002 0.000002 7.583215 0.000002 0.000002 11 O -0.001663 0.000000 0.000017 0.000002 7.663141 0.000017 12 O 0.604163 0.000017 0.000000 0.000002 0.000017 7.663141 13 O -0.000553 0.000002 0.000002 0.000000 0.000002 0.000002 13 1 Mn 0.018958 2 C 0.625736 3 C -0.000553 4 C -0.000553 5 C 0.000029 6 C -0.000553 7 C -0.000553 8 O 0.000002 9 O 0.000002 10 O 0.000000 11 O 0.000002 12 O 0.000002 13 O 7.583215 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Mn -0.067201 -0.112331 0.050375 0.050375 -0.112331 0.050375 2 C -0.112331 0.260748 -0.018671 -0.018671 -0.002757 -0.018671 3 C 0.050375 -0.018671 0.217403 0.005618 -0.018671 0.005618 4 C 0.050375 -0.018671 0.005618 0.217403 -0.018671 0.000980 5 C -0.112331 -0.002757 -0.018671 -0.018671 0.260748 -0.018671 6 C 0.050375 -0.018671 0.005618 0.000980 -0.018671 0.217403 7 C 0.050375 -0.018671 0.000980 0.005618 -0.018671 0.005618 8 O -0.008787 0.000925 -0.000338 -0.000003 0.000925 -0.058757 9 O -0.008787 0.000925 -0.058757 -0.000338 0.000925 -0.000338 10 O 0.011254 0.000011 0.000623 0.000623 -0.025726 0.000623 11 O -0.008787 0.000925 -0.000338 -0.058757 0.000925 -0.000003 12 O -0.008787 0.000925 -0.000003 -0.000338 0.000925 -0.000338 13 O 0.011254 -0.025726 0.000623 0.000623 0.000011 0.000623 7 8 9 10 11 12 1 Mn 0.050375 -0.008787 -0.008787 0.011254 -0.008787 -0.008787 2 C -0.018671 0.000925 0.000925 0.000011 0.000925 0.000925 3 C 0.000980 -0.000338 -0.058757 0.000623 -0.000338 -0.000003 4 C 0.005618 -0.000003 -0.000338 0.000623 -0.058757 -0.000338 5 C -0.018671 0.000925 0.000925 -0.025726 0.000925 0.000925 6 C 0.005618 -0.058757 -0.000338 0.000623 -0.000003 -0.000338 7 C 0.217403 -0.000338 -0.000003 0.000623 -0.000338 -0.058757 8 O -0.000338 0.132955 0.000006 -0.000009 0.000000 0.000006 9 O -0.000003 0.000006 0.132955 -0.000009 0.000006 0.000000 10 O 0.000623 -0.000009 -0.000009 0.012470 -0.000009 -0.000009 11 O -0.000338 0.000000 0.000006 -0.000009 0.132955 0.000006 12 O -0.058757 0.000006 0.000000 -0.000009 0.000006 0.132955 13 O 0.000623 -0.000009 -0.000009 0.000000 -0.000009 -0.000009 13 1 Mn 0.011254 2 C -0.025726 3 C 0.000623 4 C 0.000623 5 C 0.000011 6 C 0.000623 7 C 0.000623 8 O -0.000009 9 O -0.000009 10 O 0.000000 11 O -0.000009 12 O -0.000009 13 O 0.012470 Mulliken charges and spin densities: 1 2 1 Mn -0.674485 -0.103003 2 C 0.429093 0.048961 3 C 0.331624 0.184463 4 C 0.331624 0.184463 5 C 0.429093 0.048961 6 C 0.331624 0.184463 7 C 0.331624 0.184463 8 O -0.264682 0.066575 9 O -0.264682 0.066575 10 O -0.225734 0.000464 11 O -0.264682 0.066575 12 O -0.264682 0.066575 13 O -0.225734 0.000464 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mn -0.674485 -0.103003 2 C 0.429093 0.048961 3 C 0.331624 0.184463 4 C 0.331624 0.184463 5 C 0.429093 0.048961 6 C 0.331624 0.184463 7 C 0.331624 0.184463 8 O -0.264682 0.066575 9 O -0.264682 0.066575 10 O -0.225734 0.000464 11 O -0.264682 0.066575 12 O -0.264682 0.066575 13 O -0.225734 0.000464 Electronic spatial extent (au): = 2249.4344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.4765 YY= -84.4765 ZZ= -77.7941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2275 YY= -2.2275 ZZ= 4.4550 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= -999.1177 YYYY= -999.1177 ZZZZ= -939.3937 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.1645 XXZZ= -282.3471 YYZZ= -282.3471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.178004746921D+02 E-N=-3.465341638768D+03 KE= 7.306148281233D+02 Symmetry AG KE= 3.199899602671D+02 Symmetry B1G KE= 1.684788602376D+01 Symmetry B2G KE= 1.678258856016D+01 Symmetry B3G KE= 1.678258856016D+01 Symmetry AU KE= 7.673714643956D-33 Symmetry B1U KE= 1.214731175908D+02 Symmetry B2U KE= 1.193693435607D+02 Symmetry B3U KE= 1.193693435607D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) 0.00000 -0.00188 -0.00067 -0.00063 2 C(13) 0.14854 166.98852 59.58566 55.70138 3 C(13) 0.02574 28.93571 10.32498 9.65191 4 C(13) 0.02574 28.93571 10.32498 9.65191 5 C(13) 0.14854 166.98852 59.58566 55.70138 6 C(13) 0.02574 28.93571 10.32498 9.65191 7 C(13) 0.02574 28.93571 10.32498 9.65191 8 O(17) 0.01875 -11.36890 -4.05671 -3.79226 9 O(17) 0.01875 -11.36890 -4.05671 -3.79226 10 O(17) 0.00331 -2.00605 -0.71581 -0.66915 11 O(17) 0.01875 -11.36890 -4.05671 -3.79226 12 O(17) 0.01875 -11.36890 -4.05671 -3.79226 13 O(17) 0.00331 -2.00605 -0.71581 -0.66915 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.048081 0.048081 -0.096162 2 Atom -0.017977 -0.017977 0.035954 3 Atom -0.111278 -0.115568 0.226846 4 Atom -0.115568 -0.111278 0.226846 5 Atom -0.017977 -0.017977 0.035954 6 Atom -0.115568 -0.111278 0.226846 7 Atom -0.111278 -0.115568 0.226846 8 Atom -0.182921 -0.191021 0.373942 9 Atom -0.191021 -0.182921 0.373942 10 Atom -0.006900 -0.006900 0.013799 11 Atom -0.182921 -0.191021 0.373942 12 Atom -0.191021 -0.182921 0.373942 13 Atom -0.006900 -0.006900 0.013799 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0962 -12.688 -4.527 -4.232 0.0000 0.0000 1.0000 1 Mn(55) Bbb 0.0481 6.344 2.264 2.116 0.9999 -0.0100 0.0000 Bcc 0.0481 6.344 2.264 2.116 0.0100 0.9999 0.0000 Baa -0.0180 -2.412 -0.861 -0.805 1.0000 -0.0027 0.0000 2 C(13) Bbb -0.0180 -2.412 -0.861 -0.805 0.0027 1.0000 0.0000 Bcc 0.0360 4.825 1.722 1.609 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 0.0000 1.0000 0.0000 3 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 1.0000 0.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 1.0000 0.0000 0.0000 4 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 0.0000 1.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.0180 -2.412 -0.861 -0.805 1.0000 -0.0076 0.0000 5 C(13) Bbb -0.0180 -2.412 -0.861 -0.805 0.0076 1.0000 0.0000 Bcc 0.0360 4.825 1.722 1.609 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 1.0000 0.0000 0.0000 6 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 0.0000 1.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 0.0000 1.0000 0.0000 7 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 1.0000 0.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 0.0000 1.0000 0.0000 8 O(17) Bbb -0.1829 13.236 4.723 4.415 1.0000 0.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 1.0000 0.0000 0.0000 9 O(17) Bbb -0.1829 13.236 4.723 4.415 0.0000 1.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.0069 0.499 0.178 0.167 1.0000 0.0000 0.0000 10 O(17) Bbb -0.0069 0.499 0.178 0.167 0.0000 1.0000 0.0000 Bcc 0.0138 -0.999 -0.356 -0.333 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 0.0000 1.0000 0.0000 11 O(17) Bbb -0.1829 13.236 4.723 4.415 1.0000 0.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 1.0000 0.0000 0.0000 12 O(17) Bbb -0.1829 13.236 4.723 4.415 0.0000 1.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.0069 0.499 0.178 0.167 1.0000 -0.0007 0.0000 13 O(17) Bbb -0.0069 0.499 0.178 0.167 0.0007 1.0000 0.0000 Bcc 0.0138 -0.999 -0.356 -0.333 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-SKCH-135-048|FOpt|UB3LYP|Gen|C6Mn1O6(2)|JH3817|2 2-May-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfinp ut||Mn(CO)6+_freq_op||0,2|Mn,0.,0.,0.|C,0.,0.,1.9211292465|C,0.,1.8936 528538,0.|C,1.8936528538,0.,0.|C,0.,0.,-1.9211292465|C,-1.8936528538,0 .,0.|C,0.,-1.8936528538,0.|O,-3.0517447962,0.,0.|O,0.,3.0517447962,0.| O,0.,0.,-3.063523061|O,3.0517447962,0.,0.|O,0.,-3.0517447962,0.|O,0.,0 .,3.063523061||Version=EM64W-G09RevD.01|State=2-A2U|HF=-783.8810619|S2 =0.76387|S2-1=0.|S2A=0.750142|RMSD=6.640e-009|RMSF=1.610e-004|Dipole=0 .,0.,0.|Quadrupole=-1.6560872,-1.6560872,3.3121745,0.,0.,0.|PG=D04H [O (Mn1),C4(O1C1.C1O1),2C2'(O1C1.C1O1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 19:00:31 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\Mn(CO)6+_freq_op.chk" ---------------- Mn(CO)6+_freq_op ---------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. Mn,0,0.,0.,0. C,0,0.,0.,1.9211292465 C,0,0.,1.8936528538,0. C,0,1.8936528538,0.,0. C,0,0.,0.,-1.9211292465 C,0,-1.8936528538,0.,0. C,0,0.,-1.8936528538,0. O,0,-3.0517447962,0.,0. O,0,0.,3.0517447962,0. O,0,0.,0.,-3.063523061 O,0,3.0517447962,0.,0. O,0,0.,-3.0517447962,0. O,0,0.,0.,3.063523061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9211 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8937 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8937 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9211 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8937 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.8937 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1424 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1581 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.1581 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.1424 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1581 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.1581 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 90.0 calculate D2E/DX2 analytically ! ! A10 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A11 A(5,1,7) 90.0 calculate D2E/DX2 analytically ! ! A12 A(6,1,7) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(3,1,7,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(4,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,13,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,3,9,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,4,11,9,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,5,10,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,6,8,9,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,7,12,8,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(3,1,7,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(4,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,13,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,3,9,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,4,11,9,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,5,10,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,6,8,9,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,7,12,8,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) 90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,6) 90.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,4) 90.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) 90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,5) -90.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,6) -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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.921129 3 6 0 0.000000 1.893653 0.000000 4 6 0 1.893653 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.921129 6 6 0 -1.893653 0.000000 0.000000 7 6 0 0.000000 -1.893653 0.000000 8 8 0 -3.051745 0.000000 0.000000 9 8 0 0.000000 3.051745 0.000000 10 8 0 0.000000 0.000000 -3.063523 11 8 0 3.051745 0.000000 0.000000 12 8 0 0.000000 -3.051745 0.000000 13 8 0 0.000000 0.000000 3.063523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.921129 0.000000 3 C 1.893653 2.697528 0.000000 4 C 1.893653 2.697528 2.678030 0.000000 5 C 1.921129 3.842258 2.697528 2.697528 0.000000 6 C 1.893653 2.697528 2.678030 3.787306 2.697528 7 C 1.893653 2.697528 3.787306 2.678030 2.697528 8 O 3.051745 3.606090 3.591527 4.945398 3.606090 9 O 3.051745 3.606090 1.158092 3.591527 3.606090 10 O 3.063523 4.984652 3.601541 3.601541 1.142394 11 O 3.051745 3.606090 3.591527 1.158092 3.606090 12 O 3.051745 3.606090 4.945398 3.591527 3.606090 13 O 3.063523 1.142394 3.601541 3.601541 4.984652 6 7 8 9 10 6 C 0.000000 7 C 2.678030 0.000000 8 O 1.158092 3.591527 0.000000 9 O 3.591527 4.945398 4.315819 0.000000 10 O 3.601541 3.601541 4.324155 4.324155 0.000000 11 O 4.945398 3.591527 6.103490 4.315819 4.324155 12 O 3.591527 1.158092 4.315819 6.103490 4.324155 13 O 3.601541 3.601541 4.324155 4.324155 6.127046 11 12 13 11 O 0.000000 12 O 4.315819 0.000000 13 O 4.324155 4.324155 0.000000 Stoichiometry C6MnO6(2) Framework group D4H[O(Mn),C4(OC.CO),2C2'(OC.CO)] Deg. of freedom 4 Full point group D4H NOp 16 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 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.921129 3 6 0 0.000000 1.893653 0.000000 4 6 0 1.893653 0.000000 0.000000 5 6 0 0.000000 0.000000 -1.921129 6 6 0 -1.893653 0.000000 0.000000 7 6 0 0.000000 -1.893653 0.000000 8 8 0 -3.051745 0.000000 0.000000 9 8 0 0.000000 3.051745 0.000000 10 8 0 0.000000 0.000000 -3.063523 11 8 0 3.051745 0.000000 0.000000 12 8 0 0.000000 -3.051745 0.000000 13 8 0 0.000000 0.000000 3.063523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6580660 0.6539618 0.6539618 Basis read from chk: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Lab s\Mn(CO)6+_freq_op.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1605000000D+01 -0.9071172066D-01 0.6260000000D+00 -0.3387807112D+00 0.1115000000D+00 0.1175318931D+01 S 3 1.00 0.000000000000 0.5914000000D+01 -0.3764507925D+00 0.1605000000D+01 0.7724788847D+00 0.6260000000D+00 0.4769345906D+00 S 1 1.00 0.000000000000 0.3800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1820000000D+02 -0.4479009775D-01 0.2141000000D+01 0.6260310685D+00 0.7009000000D+00 0.4696328764D+00 P 1 1.00 0.000000000000 0.6900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2100000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.3227000000D+02 0.3415799969D-01 0.8875000000D+01 0.1761104984D+00 0.2890000000D+01 0.4394297959D+00 0.8761000000D+00 0.5943270945D+00 D 1 1.00 0.000000000000 0.2120000000D+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 0.3047524880D+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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 50 alpha electrons 49 beta electrons nuclear repulsion energy 817.8004746921 Hartrees. NAtoms= 13 NActive= 13 NUniq= 5 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. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.37D-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\jh3817\Course work\YEAR 2 Labs\MO Labs\Mn(CO)6+_freq_op.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: Alpha Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (A1G) (EU) (EU) (EG) (EG) (B2U) (B1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A2U) Virtual (EU) (EU) (EG) (EG) (B2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B2U) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EG) (EG) (A2G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A2G) (A1G) (B1U) (B1G) (B2G) (A1G) (B1U) (B1G) (EG) (EG) (A1U) (B2U) (EU) (EU) (B2U) (EU) (EU) (EG) (EG) (A2G) (A2U) (B1G) (A1G) (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B1U) (B1U) (A1U) (B1G) (B2U) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) Beta Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2G) (B2U) (A2U) (EU) (EU) (EG) (EG) (B2G) Virtual (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B2U) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EG) (EG) (A2G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1G) (B1U) (B1G) (B2G) (A1G) (B1G) (B1U) (EG) (EG) (A1U) (EU) (EU) (B2U) (B2U) (EU) (EU) (EG) (EG) (A2G) (A2U) (B1G) (A1G) (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B1U) (B1U) (A1U) (B1G) (B2U) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (B2G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=185936081. 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(UB3LYP) = -783.881061874 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0729 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 50 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 50 NOB= 49 NVA= 140 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.11848594D+02 **** Warning!!: The smallest alpha delta epsilon is 0.42335352D-01 **** Warning!!: The largest beta MO coefficient is 0.11848558D+02 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. 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 and R2 ints in memory in symmetry-blocked form, NReq=185794712. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 7.73D-14 5.56D-09 XBig12= 1.72D+03 3.39D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 7.73D-14 5.56D-09 XBig12= 2.16D+02 4.20D+00. 18 vectors produced by pass 2 Test12= 7.73D-14 5.56D-09 XBig12= 4.58D+01 1.88D+00. 18 vectors produced by pass 3 Test12= 7.73D-14 5.56D-09 XBig12= 2.42D+00 4.15D-01. 18 vectors produced by pass 4 Test12= 7.73D-14 5.56D-09 XBig12= 8.51D-02 4.32D-02. 18 vectors produced by pass 5 Test12= 7.73D-14 5.56D-09 XBig12= 4.02D-03 1.30D-02. 18 vectors produced by pass 6 Test12= 7.73D-14 5.56D-09 XBig12= 1.36D-04 2.50D-03. 18 vectors produced by pass 7 Test12= 7.73D-14 5.56D-09 XBig12= 3.65D-06 5.98D-04. 18 vectors produced by pass 8 Test12= 7.73D-14 5.56D-09 XBig12= 3.12D-08 3.20D-05. 18 vectors produced by pass 9 Test12= 7.73D-14 5.56D-09 XBig12= 4.73D-10 4.32D-06. 10 vectors produced by pass 10 Test12= 7.73D-14 5.56D-09 XBig12= 6.66D-12 4.97D-07. 6 vectors produced by pass 11 Test12= 7.73D-14 5.56D-09 XBig12= 1.20D-13 7.42D-08. 1 vectors produced by pass 12 Test12= 7.73D-14 5.56D-09 XBig12= 3.02D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 197 with 18 vectors. Isotropic polarizability for W= 0.000000 156.06 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: Alpha Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (A1G) (EU) (EU) (EG) (EG) (B2U) (B1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A2U) Virtual (EU) (EU) (EG) (EG) (B2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B2U) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EG) (EG) (A2G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A2G) (A1G) (B1U) (B1G) (B2G) (A1G) (B1U) (B1G) (EG) (EG) (A1U) (B2U) (EU) (EU) (B2U) (EU) (EU) (EG) (EG) (A2G) (A2U) (B1G) (A1G) (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B1U) (B1U) (A1U) (B1G) (B2U) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (EG) (EG) (A2G) (A2U) (EU) (EU) (EG) (EG) (B2G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) Beta Orbitals: Occupied (A1G) (A2U) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (EG) (EG) (EU) (EU) (A2U) (B2G) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2G) (B2U) (A2U) (EU) (EU) (EG) (EG) (B2G) Virtual (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B2U) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (EG) (EG) (A2G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (A2U) (EU) (EU) (A1G) (EU) (EU) (B2U) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1G) (B1U) (B1G) (B2G) (A1G) (B1G) (B1U) (EG) (EG) (A1U) (EU) (EU) (B2U) (B2U) (EU) (EU) (EG) (EG) (A2G) (A2U) (B1G) (A1G) (EU) (EU) (EG) (EG) (B2G) (A2U) (EU) (EU) (A1G) (B1G) (B1U) (B1U) (A1U) (B1G) (B2U) (B2G) (EU) (EU) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B2U) (EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (B2G) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (A1G) The electronic state is 2-A2U. Alpha occ. eigenvalues -- -19.27279 -19.27274 -19.23897 -19.23889 -19.23889 Alpha occ. eigenvalues -- -19.23889 -10.33888 -10.33886 -10.31120 -10.31120 Alpha occ. eigenvalues -- -10.31120 -10.31118 -3.19538 -2.11876 -2.11800 Alpha occ. eigenvalues -- -2.11800 -1.17823 -1.17813 -1.14013 -1.13951 Alpha occ. eigenvalues -- -1.13951 -1.13909 -0.63429 -0.59664 -0.58505 Alpha occ. eigenvalues -- -0.57443 -0.57443 -0.56888 -0.51511 -0.49904 Alpha occ. eigenvalues -- -0.49904 -0.49534 -0.49534 -0.48894 -0.47748 Alpha occ. eigenvalues -- -0.46567 -0.46513 -0.46513 -0.46336 -0.46336 Alpha occ. eigenvalues -- -0.46136 -0.45645 -0.44849 -0.43259 -0.42100 Alpha occ. eigenvalues -- -0.42100 -0.29366 -0.29366 -0.29166 -0.10146 Alpha virt. eigenvalues -- -0.05912 -0.05912 -0.05248 -0.05248 -0.04487 Alpha virt. eigenvalues -- -0.04072 -0.03427 -0.03427 -0.02642 -0.01614 Alpha virt. eigenvalues -- 0.00300 0.00300 0.01414 0.01840 0.01840 Alpha virt. eigenvalues -- 0.02310 0.02412 0.20443 0.21023 0.21023 Alpha virt. eigenvalues -- 0.31920 0.33210 0.34853 0.40786 0.41666 Alpha virt. eigenvalues -- 0.41666 0.44817 0.44817 0.46072 0.57686 Alpha virt. eigenvalues -- 0.57686 0.58234 0.62791 0.63012 0.64469 Alpha virt. eigenvalues -- 0.67381 0.67790 0.67790 0.68063 0.68063 Alpha virt. eigenvalues -- 0.68959 0.71236 0.71236 0.72586 0.78017 Alpha virt. eigenvalues -- 0.79993 0.80109 0.80116 0.80116 0.81133 Alpha virt. eigenvalues -- 0.84833 0.86490 0.86490 0.92117 0.95624 Alpha virt. eigenvalues -- 0.95624 0.96363 0.97231 0.97231 0.98463 Alpha virt. eigenvalues -- 1.00912 1.01520 1.01789 1.02656 1.02656 Alpha virt. eigenvalues -- 1.09269 1.09278 1.09278 1.11873 1.11873 Alpha virt. eigenvalues -- 1.12882 1.41973 1.44799 1.44957 1.45214 Alpha virt. eigenvalues -- 1.45869 1.47377 1.47726 1.47878 1.47878 Alpha virt. eigenvalues -- 1.47908 1.48940 1.48972 1.48972 1.49846 Alpha virt. eigenvalues -- 1.52170 1.52170 1.53493 1.53493 1.54839 Alpha virt. eigenvalues -- 1.57357 1.57472 1.58078 1.58622 1.58622 Alpha virt. eigenvalues -- 1.76315 1.76315 1.77169 1.78334 1.78618 Alpha virt. eigenvalues -- 1.78618 1.79277 1.80367 1.90957 1.92249 Alpha virt. eigenvalues -- 1.92703 1.93054 1.93529 1.93898 1.94910 Alpha virt. eigenvalues -- 1.94910 1.95129 1.95129 2.04467 2.04775 Alpha virt. eigenvalues -- 2.39777 2.39777 2.40573 2.47927 2.56260 Alpha virt. eigenvalues -- 2.56260 2.56371 2.57286 2.57286 2.57710 Alpha virt. eigenvalues -- 2.59448 2.59465 2.59465 2.71704 2.71704 Alpha virt. eigenvalues -- 2.72705 2.81591 2.82258 2.99845 3.01995 Alpha virt. eigenvalues -- 3.02501 3.02501 3.07532 3.07623 44.22172 Beta occ. eigenvalues -- -19.27265 -19.27261 -19.23652 -19.23644 -19.23644 Beta occ. eigenvalues -- -19.23644 -10.33672 -10.33671 -10.30824 -10.30824 Beta occ. eigenvalues -- -10.30824 -10.30821 -3.20520 -2.13061 -2.12757 Beta occ. eigenvalues -- -2.12757 -1.17778 -1.17769 -1.13540 -1.13481 Beta occ. eigenvalues -- -1.13481 -1.13439 -0.62716 -0.59445 -0.58082 Beta occ. eigenvalues -- -0.56659 -0.56659 -0.56169 -0.51122 -0.49646 Beta occ. eigenvalues -- -0.49646 -0.49389 -0.49389 -0.47722 -0.47496 Beta occ. eigenvalues -- -0.46222 -0.46222 -0.46081 -0.45275 -0.44969 Beta occ. eigenvalues -- -0.44969 -0.44598 -0.44579 -0.42059 -0.41450 Beta occ. eigenvalues -- -0.41450 -0.29976 -0.29976 -0.29655 Beta virt. eigenvalues -- -0.05531 -0.05531 -0.04833 -0.04833 -0.04043 Beta virt. eigenvalues -- -0.03994 -0.02949 -0.02949 -0.02838 -0.01716 Beta virt. eigenvalues -- -0.01487 0.01459 0.01855 0.01855 0.02403 Beta virt. eigenvalues -- 0.02474 0.02474 0.02936 0.20687 0.21213 Beta virt. eigenvalues -- 0.21213 0.31968 0.33310 0.35195 0.41278 Beta virt. eigenvalues -- 0.42062 0.42062 0.45533 0.45533 0.46311 Beta virt. eigenvalues -- 0.57884 0.57884 0.59341 0.63068 0.63446 Beta virt. eigenvalues -- 0.65126 0.67983 0.68073 0.68073 0.68206 Beta virt. eigenvalues -- 0.68206 0.68967 0.71680 0.71680 0.72746 Beta virt. eigenvalues -- 0.78077 0.80299 0.80335 0.80335 0.80526 Beta virt. eigenvalues -- 0.81352 0.85157 0.86726 0.86726 0.92352 Beta virt. eigenvalues -- 0.95763 0.95763 0.97237 0.97563 0.97563 Beta virt. eigenvalues -- 0.98575 1.01498 1.02170 1.02219 1.02878 Beta virt. eigenvalues -- 1.02878 1.09532 1.09532 1.09976 1.12418 Beta virt. eigenvalues -- 1.12418 1.13110 1.42109 1.45002 1.45147 Beta virt. eigenvalues -- 1.45402 1.46165 1.48263 1.48343 1.48807 Beta virt. eigenvalues -- 1.48807 1.48851 1.49191 1.49191 1.49255 Beta virt. eigenvalues -- 1.50676 1.52938 1.52938 1.54086 1.54086 Beta virt. eigenvalues -- 1.55011 1.57923 1.57971 1.58472 1.58961 Beta virt. eigenvalues -- 1.58961 1.76807 1.76807 1.77264 1.78622 Beta virt. eigenvalues -- 1.78863 1.78863 1.79478 1.80577 1.91167 Beta virt. eigenvalues -- 1.93231 1.93700 1.93717 1.93749 1.94081 Beta virt. eigenvalues -- 1.95920 1.95920 1.96115 1.96115 2.05094 Beta virt. eigenvalues -- 2.05670 2.40388 2.40388 2.40986 2.48471 Beta virt. eigenvalues -- 2.56465 2.56465 2.57331 2.57846 2.57846 Beta virt. eigenvalues -- 2.57879 2.59678 2.59678 2.60384 2.72399 Beta virt. eigenvalues -- 2.72399 2.72889 2.82166 2.82583 3.00032 Beta virt. eigenvalues -- 3.02106 3.02741 3.02741 3.07750 3.07893 Beta virt. eigenvalues -- 44.23160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 14.114631 0.142966 0.307740 0.307740 0.142966 0.307740 2 C 0.142966 4.912700 -0.022012 -0.022012 -0.021247 -0.022012 3 C 0.307740 -0.022012 4.819961 0.002744 -0.022012 0.002744 4 C 0.307740 -0.022012 0.002744 4.819961 -0.022012 -0.020539 5 C 0.142966 -0.021247 -0.022012 -0.022012 4.912700 -0.022012 6 C 0.307740 -0.022012 0.002744 -0.020539 -0.022012 4.819961 7 C 0.307740 -0.022012 -0.020539 0.002744 -0.022012 0.002744 8 O 0.001262 -0.000307 -0.001663 0.000020 -0.000307 0.604163 9 O 0.001262 -0.000307 0.604163 -0.001663 -0.000307 -0.001663 10 O 0.018958 0.000029 -0.000553 -0.000553 0.625736 -0.000553 11 O 0.001262 -0.000307 -0.001663 0.604163 -0.000307 0.000020 12 O 0.001262 -0.000307 0.000020 -0.001663 -0.000307 -0.001663 13 O 0.018958 0.625736 -0.000553 -0.000553 0.000029 -0.000553 7 8 9 10 11 12 1 Mn 0.307740 0.001262 0.001262 0.018958 0.001262 0.001262 2 C -0.022012 -0.000307 -0.000307 0.000029 -0.000307 -0.000307 3 C -0.020539 -0.001663 0.604163 -0.000553 -0.001663 0.000020 4 C 0.002744 0.000020 -0.001663 -0.000553 0.604163 -0.001663 5 C -0.022012 -0.000307 -0.000307 0.625736 -0.000307 -0.000307 6 C 0.002744 0.604163 -0.001663 -0.000553 0.000020 -0.001663 7 C 4.819961 -0.001663 0.000020 -0.000553 -0.001663 0.604163 8 O -0.001663 7.663140 0.000017 0.000002 0.000000 0.000017 9 O 0.000020 0.000017 7.663140 0.000002 0.000017 0.000000 10 O -0.000553 0.000002 0.000002 7.583214 0.000002 0.000002 11 O -0.001663 0.000000 0.000017 0.000002 7.663140 0.000017 12 O 0.604163 0.000017 0.000000 0.000002 0.000017 7.663140 13 O -0.000553 0.000002 0.000002 0.000000 0.000002 0.000002 13 1 Mn 0.018958 2 C 0.625736 3 C -0.000553 4 C -0.000553 5 C 0.000029 6 C -0.000553 7 C -0.000553 8 O 0.000002 9 O 0.000002 10 O 0.000000 11 O 0.000002 12 O 0.000002 13 O 7.583214 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Mn -0.067199 -0.112331 0.050375 0.050375 -0.112331 0.050375 2 C -0.112331 0.260748 -0.018671 -0.018671 -0.002757 -0.018671 3 C 0.050375 -0.018671 0.217403 0.005618 -0.018671 0.005618 4 C 0.050375 -0.018671 0.005618 0.217403 -0.018671 0.000980 5 C -0.112331 -0.002757 -0.018671 -0.018671 0.260748 -0.018671 6 C 0.050375 -0.018671 0.005618 0.000980 -0.018671 0.217403 7 C 0.050375 -0.018671 0.000980 0.005618 -0.018671 0.005618 8 O -0.008787 0.000925 -0.000338 -0.000003 0.000925 -0.058757 9 O -0.008787 0.000925 -0.058757 -0.000338 0.000925 -0.000338 10 O 0.011254 0.000011 0.000623 0.000623 -0.025726 0.000623 11 O -0.008787 0.000925 -0.000338 -0.058757 0.000925 -0.000003 12 O -0.008787 0.000925 -0.000003 -0.000338 0.000925 -0.000338 13 O 0.011254 -0.025726 0.000623 0.000623 0.000011 0.000623 7 8 9 10 11 12 1 Mn 0.050375 -0.008787 -0.008787 0.011254 -0.008787 -0.008787 2 C -0.018671 0.000925 0.000925 0.000011 0.000925 0.000925 3 C 0.000980 -0.000338 -0.058757 0.000623 -0.000338 -0.000003 4 C 0.005618 -0.000003 -0.000338 0.000623 -0.058757 -0.000338 5 C -0.018671 0.000925 0.000925 -0.025726 0.000925 0.000925 6 C 0.005618 -0.058757 -0.000338 0.000623 -0.000003 -0.000338 7 C 0.217403 -0.000338 -0.000003 0.000623 -0.000338 -0.058757 8 O -0.000338 0.132955 0.000006 -0.000009 0.000000 0.000006 9 O -0.000003 0.000006 0.132955 -0.000009 0.000006 0.000000 10 O 0.000623 -0.000009 -0.000009 0.012470 -0.000009 -0.000009 11 O -0.000338 0.000000 0.000006 -0.000009 0.132955 0.000006 12 O -0.058757 0.000006 0.000000 -0.000009 0.000006 0.132955 13 O 0.000623 -0.000009 -0.000009 0.000000 -0.000009 -0.000009 13 1 Mn 0.011254 2 C -0.025726 3 C 0.000623 4 C 0.000623 5 C 0.000011 6 C 0.000623 7 C 0.000623 8 O -0.000009 9 O -0.000009 10 O 0.000000 11 O -0.000009 12 O -0.000009 13 O 0.012470 Mulliken charges and spin densities: 1 2 1 Mn -0.674487 -0.103001 2 C 0.429093 0.048961 3 C 0.331624 0.184463 4 C 0.331624 0.184463 5 C 0.429093 0.048961 6 C 0.331624 0.184463 7 C 0.331624 0.184463 8 O -0.264681 0.066575 9 O -0.264681 0.066575 10 O -0.225734 0.000465 11 O -0.264681 0.066575 12 O -0.264681 0.066575 13 O -0.225734 0.000465 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mn -0.674487 -0.103001 2 C 0.429093 0.048961 3 C 0.331624 0.184463 4 C 0.331624 0.184463 5 C 0.429093 0.048961 6 C 0.331624 0.184463 7 C 0.331624 0.184463 8 O -0.264681 0.066575 9 O -0.264681 0.066575 10 O -0.225734 0.000465 11 O -0.264681 0.066575 12 O -0.264681 0.066575 13 O -0.225734 0.000465 APT charges: 1 1 Mn 2.001764 2 C 0.699660 3 C 1.053694 4 C 1.053694 5 C 0.699660 6 C 1.053694 7 C 1.053694 8 O -1.477894 9 O -1.477894 10 O -0.852141 11 O -1.477894 12 O -1.477894 13 O -0.852141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 2.001764 2 C 0.699660 3 C 1.053694 4 C 1.053694 5 C 0.699660 6 C 1.053694 7 C 1.053694 8 O -1.477894 9 O -1.477894 10 O -0.852141 11 O -1.477894 12 O -1.477894 13 O -0.852141 Electronic spatial extent (au): = 2249.4343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.4765 YY= -84.4765 ZZ= -77.7940 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2275 YY= -2.2275 ZZ= 4.4550 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= -999.1174 YYYY= -999.1174 ZZZZ= -939.3933 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.1645 XXZZ= -282.3471 YYZZ= -282.3471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.178004746921D+02 E-N=-3.465341668172D+03 KE= 7.306148369360D+02 Symmetry AG KE= 3.199899620149D+02 Symmetry B1G KE= 1.684788845410D+01 Symmetry B2G KE= 1.678259111815D+01 Symmetry B3G KE= 1.678259111815D+01 Symmetry AU KE= 7.671543220173D-33 Symmetry B1U KE= 1.214731174237D+02 Symmetry B2U KE= 1.193693434035D+02 Symmetry B3U KE= 1.193693434035D+02 Exact polarizability: 182.588 0.000 182.588 0.000 0.000 103.016 Approx polarizability: 343.657 0.000 343.657 0.000 0.000 179.084 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mn(55) 0.00000 -0.00188 -0.00067 -0.00063 2 C(13) 0.14854 166.98829 59.58557 55.70130 3 C(13) 0.02574 28.93551 10.32491 9.65185 4 C(13) 0.02574 28.93551 10.32491 9.65185 5 C(13) 0.14854 166.98829 59.58557 55.70130 6 C(13) 0.02574 28.93551 10.32491 9.65185 7 C(13) 0.02574 28.93551 10.32491 9.65185 8 O(17) 0.01875 -11.36892 -4.05671 -3.79226 9 O(17) 0.01875 -11.36892 -4.05671 -3.79226 10 O(17) 0.00331 -2.00612 -0.71583 -0.66917 11 O(17) 0.01875 -11.36892 -4.05671 -3.79226 12 O(17) 0.01875 -11.36892 -4.05671 -3.79226 13 O(17) 0.00331 -2.00612 -0.71583 -0.66917 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.048081 0.048081 -0.096162 2 Atom -0.017977 -0.017977 0.035954 3 Atom -0.111278 -0.115568 0.226846 4 Atom -0.115568 -0.111278 0.226846 5 Atom -0.017977 -0.017977 0.035954 6 Atom -0.115568 -0.111278 0.226846 7 Atom -0.111278 -0.115568 0.226846 8 Atom -0.182921 -0.191021 0.373942 9 Atom -0.191021 -0.182921 0.373942 10 Atom -0.006899 -0.006899 0.013799 11 Atom -0.182921 -0.191021 0.373942 12 Atom -0.191021 -0.182921 0.373942 13 Atom -0.006899 -0.006899 0.013799 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0962 -12.688 -4.527 -4.232 0.0000 0.0000 1.0000 1 Mn(55) Bbb 0.0481 6.344 2.264 2.116 1.0000 0.0028 0.0000 Bcc 0.0481 6.344 2.264 2.116 -0.0028 1.0000 0.0000 Baa -0.0180 -2.412 -0.861 -0.805 0.0000 1.0000 0.0000 2 C(13) Bbb -0.0180 -2.412 -0.861 -0.805 1.0000 0.0000 0.0000 Bcc 0.0360 4.825 1.722 1.609 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 0.0000 1.0000 0.0000 3 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 1.0000 0.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 1.0000 0.0000 0.0000 4 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 0.0000 1.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.0180 -2.412 -0.861 -0.805 -0.0134 0.9999 0.0000 5 C(13) Bbb -0.0180 -2.412 -0.861 -0.805 0.9999 0.0134 0.0000 Bcc 0.0360 4.825 1.722 1.609 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 1.0000 0.0000 0.0000 6 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 0.0000 1.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.1156 -15.508 -5.534 -5.173 0.0000 1.0000 0.0000 7 C(13) Bbb -0.1113 -14.932 -5.328 -4.981 1.0000 0.0000 0.0000 Bcc 0.2268 30.441 10.862 10.154 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 0.0000 1.0000 0.0000 8 O(17) Bbb -0.1829 13.236 4.723 4.415 1.0000 0.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 1.0000 0.0000 0.0000 9 O(17) Bbb -0.1829 13.236 4.723 4.415 0.0000 1.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.0069 0.499 0.178 0.167 1.0000 0.0030 0.0000 10 O(17) Bbb -0.0069 0.499 0.178 0.167 -0.0030 1.0000 0.0000 Bcc 0.0138 -0.998 -0.356 -0.333 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 0.0000 1.0000 0.0000 11 O(17) Bbb -0.1829 13.236 4.723 4.415 1.0000 0.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.1910 13.822 4.932 4.611 1.0000 0.0000 0.0000 12 O(17) Bbb -0.1829 13.236 4.723 4.415 0.0000 1.0000 0.0000 Bcc 0.3739 -27.058 -9.655 -9.026 0.0000 0.0000 1.0000 Baa -0.0069 0.499 0.178 0.167 1.0000 -0.0009 0.0000 13 O(17) Bbb -0.0069 0.499 0.178 0.167 0.0009 1.0000 0.0000 Bcc 0.0138 -0.998 -0.356 -0.333 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1520 LenP2D= 6852. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -709.8158 -551.6642 -233.6427 -233.6427 -0.0013 0.0001 Low frequencies --- 0.0009 6.2463 8.8124 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 281.8880599 281.8879852 8.4668551 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 A2U B2U EU Frequencies -- -709.8158 -551.6642 -233.6427 Red. masses -- 20.7298 12.7153 25.1862 Frc consts -- 6.1537 2.2800 0.8101 IR Inten -- 22.3447 0.0000 319.7757 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.42 0.00 0.00 0.00 0.49 -0.01 0.00 2 6 0.00 0.00 -0.42 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 -0.22 0.00 0.00 0.45 -0.01 0.00 0.00 4 6 0.00 0.00 -0.22 0.00 0.00 -0.45 -0.03 0.00 0.00 5 6 0.00 0.00 -0.42 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 -0.22 0.00 0.00 -0.45 -0.03 0.00 0.00 7 6 0.00 0.00 -0.22 0.00 0.00 0.45 -0.01 0.00 0.00 8 8 0.00 0.00 0.12 0.00 0.00 0.21 -0.10 0.00 0.00 9 8 0.00 0.00 0.12 0.00 0.00 -0.21 -0.12 0.00 0.00 10 8 0.00 0.00 -0.33 0.00 0.00 0.00 -0.60 0.01 0.00 11 8 0.00 0.00 0.12 0.00 0.00 0.21 -0.10 0.00 0.00 12 8 0.00 0.00 0.12 0.00 0.00 -0.21 -0.12 0.00 0.00 13 8 0.00 0.00 -0.33 0.00 0.00 0.00 -0.60 0.01 0.00 4 5 6 EU EU EU Frequencies -- -233.6427 73.5571 73.5572 Red. masses -- 25.1862 15.9392 15.9392 Frc consts -- 0.8101 0.0508 0.0508 IR Inten -- 319.7759 5.7864 5.7864 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.49 0.00 0.00 -0.12 0.00 -0.12 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.18 0.00 -0.18 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.07 0.00 0.19 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.19 0.00 -0.07 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.18 0.00 -0.18 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.19 0.00 -0.07 0.00 0.00 7 6 0.00 -0.03 0.00 0.00 -0.07 0.00 0.19 0.00 0.00 8 8 0.00 -0.12 0.00 0.00 0.58 0.00 -0.06 -0.01 0.00 9 8 0.00 -0.10 0.00 0.01 -0.06 0.00 0.58 0.00 0.00 10 8 -0.01 -0.60 0.00 -0.01 -0.27 0.00 -0.27 0.01 0.00 11 8 0.00 -0.12 0.00 0.00 0.58 0.00 -0.06 -0.01 0.00 12 8 0.00 -0.10 0.00 0.01 -0.06 0.00 0.58 0.00 0.00 13 8 -0.01 -0.60 0.00 -0.01 -0.27 0.00 -0.27 0.01 0.00 7 8 9 B2G A2U B2U Frequencies -- 89.1005 111.2821 112.4238 Red. masses -- 15.4900 19.5097 14.8792 Frc consts -- 0.0725 0.1423 0.1108 IR Inten -- 0.0000 1.0562 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 3 6 -0.18 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.26 4 6 0.00 -0.18 0.00 0.00 0.00 0.08 0.00 0.00 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 6 6 0.00 0.18 0.00 0.00 0.00 0.08 0.00 0.00 0.26 7 6 0.18 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.26 8 8 0.00 0.47 0.00 0.00 0.00 -0.45 0.00 0.00 0.42 9 8 -0.47 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 -0.42 10 8 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 11 8 0.00 -0.47 0.00 0.00 0.00 -0.45 0.00 0.00 0.42 12 8 0.47 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 -0.42 13 8 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 10 11 12 EU EU EG Frequencies -- 242.6404 242.6405 259.3750 Red. masses -- 15.3176 15.3176 13.2245 Frc consts -- 0.5313 0.5313 0.5242 IR Inten -- 147.7873 147.7872 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 2 6 -0.17 0.00 0.00 0.00 -0.17 0.00 0.06 0.00 0.00 3 6 0.05 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.00 4 6 0.40 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.59 5 6 -0.17 0.00 0.00 0.00 -0.17 0.00 -0.06 0.00 0.00 6 6 0.40 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.59 7 6 0.05 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.00 8 8 0.45 0.00 0.00 0.01 -0.14 0.00 0.00 0.00 -0.13 9 8 -0.14 -0.01 0.00 0.00 0.45 0.00 0.00 0.00 0.00 10 8 -0.27 0.00 0.00 0.00 -0.27 0.00 -0.37 0.00 0.00 11 8 0.45 0.00 0.00 0.01 -0.14 0.00 0.00 0.00 0.13 12 8 -0.14 -0.01 0.00 0.00 0.45 0.00 0.00 0.00 0.00 13 8 -0.27 0.00 0.00 0.00 -0.27 0.00 0.37 0.00 0.00 13 14 15 EG EG EG Frequencies -- 259.3751 282.2220 282.2220 Red. masses -- 13.2245 13.5519 13.5519 Frc consts -- 0.5242 0.6360 0.6360 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.00 0.00 -0.50 0.00 -0.50 0.00 0.00 3 6 0.00 0.00 0.59 0.00 0.00 0.24 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 5 6 0.00 -0.06 0.00 0.00 0.50 0.00 0.50 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 7 6 0.00 0.00 -0.59 0.00 0.00 -0.24 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 9 8 0.00 0.00 0.13 0.00 0.00 -0.43 0.00 0.00 0.00 10 8 0.00 -0.37 0.00 0.00 0.08 0.00 0.08 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 12 8 0.00 0.00 -0.13 0.00 0.00 0.43 0.00 0.00 0.00 13 8 0.00 0.37 0.00 0.00 -0.08 0.00 -0.08 0.00 0.00 16 17 18 A1G B1G A2G Frequencies -- 324.3612 352.5696 356.7802 Red. masses -- 14.0473 14.2068 12.7116 Frc consts -- 0.8708 1.0405 0.9533 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.09 0.00 0.00 0.33 0.00 -0.45 0.00 0.00 4 6 0.09 0.00 0.00 -0.33 0.00 0.00 0.00 0.45 0.00 5 6 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 0.00 0.00 0.33 0.00 0.00 0.00 -0.45 0.00 7 6 0.00 -0.09 0.00 0.00 -0.33 0.00 0.45 0.00 0.00 8 8 -0.09 0.00 0.00 0.37 0.00 0.00 0.00 0.21 0.00 9 8 0.00 0.09 0.00 0.00 0.37 0.00 0.21 0.00 0.00 10 8 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.09 0.00 0.00 -0.37 0.00 0.00 0.00 -0.21 0.00 12 8 0.00 -0.09 0.00 0.00 -0.37 0.00 -0.21 0.00 0.00 13 8 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A1G A2U EU Frequencies -- 366.3109 411.0453 510.5132 Red. masses -- 14.0972 12.7181 12.4015 Frc consts -- 1.1145 1.2661 1.9043 IR Inten -- 0.0000 0.0747 5.3008 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.12 0.00 0.00 -0.26 -0.22 0.00 0.00 3 6 0.00 0.33 0.00 0.00 0.00 0.42 0.63 0.00 0.00 4 6 0.33 0.00 0.00 0.00 0.00 0.42 -0.09 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.26 -0.22 0.00 0.00 6 6 -0.33 0.00 0.00 0.00 0.00 0.42 -0.09 0.00 0.00 7 6 0.00 -0.33 0.00 0.00 0.00 0.42 0.63 0.00 0.00 8 8 -0.35 0.00 0.00 0.00 0.00 -0.04 -0.09 0.00 0.00 9 8 0.00 0.35 0.00 0.00 0.00 -0.04 -0.20 0.00 0.00 10 8 0.00 0.00 -0.13 0.00 0.00 -0.28 0.05 0.00 0.00 11 8 0.35 0.00 0.00 0.00 0.00 -0.04 -0.09 0.00 0.00 12 8 0.00 -0.35 0.00 0.00 0.00 -0.04 -0.20 0.00 0.00 13 8 0.00 0.00 0.13 0.00 0.00 -0.28 0.05 0.00 0.00 22 23 24 EU B2G EU Frequencies -- 510.5132 511.6649 606.5569 Red. masses -- 12.4015 12.3008 13.5103 Frc consts -- 1.9043 1.8974 2.9286 IR Inten -- 5.3008 0.0000 10.0607 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 2 6 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.63 0.00 3 6 0.00 -0.09 0.00 0.48 0.00 0.00 0.00 -0.06 0.00 4 6 0.00 0.63 0.00 0.00 0.48 0.00 0.00 0.20 0.00 5 6 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.63 0.00 6 6 0.00 0.63 0.00 0.00 -0.48 0.00 0.00 0.20 0.00 7 6 0.00 -0.09 0.00 -0.48 0.00 0.00 0.00 -0.06 0.00 8 8 0.00 -0.20 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 9 8 0.00 -0.09 0.00 -0.14 0.00 0.00 0.00 -0.03 0.00 10 8 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 11 8 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 12 8 0.00 -0.09 0.00 0.14 0.00 0.00 0.00 -0.03 0.00 13 8 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 25 26 27 EU EG EG Frequencies -- 606.5570 844.2850 844.2854 Red. masses -- 13.5103 13.3199 13.3199 Frc consts -- 2.9286 5.5941 5.5941 IR Inten -- 10.0607 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.63 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 3 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 4 6 -0.06 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.00 5 6 0.63 0.00 0.00 -0.50 0.00 0.00 0.00 -0.50 0.00 6 6 -0.06 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 7 6 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 8 8 -0.03 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.00 9 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 10 8 -0.20 0.00 0.00 0.33 0.00 0.00 0.00 0.33 0.00 11 8 -0.03 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 12 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 13 8 -0.20 0.00 0.00 -0.33 0.00 0.00 0.00 -0.33 0.00 28 29 30 B1G EU EU Frequencies -- 1923.0757 1992.8763 1992.8763 Red. masses -- 13.2513 13.3223 13.3223 Frc consts -- 28.8735 31.1739 31.1739 IR Inten -- 0.0000 3929.9000 3929.9000 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.01 -0.03 0.00 -0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 3 6 0.00 -0.41 0.00 0.00 0.57 0.00 0.01 0.13 0.00 4 6 0.41 0.00 0.00 -0.13 0.01 0.00 0.57 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 6 -0.41 0.00 0.00 -0.13 0.01 0.00 0.57 0.00 0.00 7 6 0.00 0.41 0.00 0.00 0.57 0.00 0.01 0.13 0.00 8 8 0.28 0.00 0.00 0.09 0.00 0.00 -0.39 0.00 0.00 9 8 0.00 0.28 0.00 0.00 -0.39 0.00 0.00 -0.09 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.28 0.00 0.00 0.09 0.00 0.00 -0.39 0.00 0.00 12 8 0.00 -0.28 0.00 0.00 -0.39 0.00 0.00 -0.09 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A2U A1G A1G Frequencies -- 2103.4346 2108.9354 2187.1411 Red. masses -- 13.6121 13.3712 13.3700 Frc consts -- 35.4841 35.0385 37.6822 IR Inten -- 816.4829 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.55 0.00 0.00 -0.23 0.00 0.00 0.52 3 6 0.00 0.00 -0.02 0.00 0.37 0.00 0.00 0.16 0.00 4 6 0.00 0.00 -0.02 0.37 0.00 0.00 0.16 0.00 0.00 5 6 0.00 0.00 0.55 0.00 0.00 0.23 0.00 0.00 -0.52 6 6 0.00 0.00 -0.02 -0.37 0.00 0.00 -0.16 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 -0.37 0.00 0.00 -0.16 0.00 8 8 0.00 0.00 0.01 0.27 0.00 0.00 0.11 0.00 0.00 9 8 0.00 0.00 0.01 0.00 -0.27 0.00 0.00 -0.11 0.00 10 8 0.00 0.00 -0.44 0.00 0.00 -0.17 0.00 0.00 0.38 11 8 0.00 0.00 0.01 -0.27 0.00 0.00 -0.11 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.27 0.00 0.00 0.11 0.00 13 8 0.00 0.00 -0.44 0.00 0.00 0.17 0.00 0.00 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 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 6 and mass 12.00000 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 8 and mass 15.99491 Molecular mass: 222.90753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2742.492592759.704172759.70417 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03158 0.03139 0.03139 Rotational constants (GHZ): 0.65807 0.65396 0.65396 4 imaginary frequencies ignored. Zero-point vibrational energy 123108.8 (Joules/Mol) 29.42370 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.83 105.83 128.20 160.11 161.75 (Kelvin) 349.11 349.11 373.18 373.18 406.05 406.05 466.68 507.27 513.33 527.04 591.40 734.51 734.51 736.17 872.70 872.70 1214.74 1214.74 2766.87 2867.30 2867.30 3026.37 3034.28 3146.80 Zero-point correction= 0.046890 (Hartree/Particle) Thermal correction to Energy= 0.059144 Thermal correction to Enthalpy= 0.060089 Thermal correction to Gibbs Free Energy= 0.008920 Sum of electronic and zero-point Energies= -783.834172 Sum of electronic and thermal Energies= -783.821918 Sum of electronic and thermal Enthalpies= -783.820973 Sum of electronic and thermal Free Energies= -783.872142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.114 40.870 107.693 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 42.107 Rotational 0.889 2.981 27.281 Vibrational 35.336 34.908 36.927 Vibration 1 0.599 1.966 4.056 Vibration 2 0.599 1.966 4.056 Vibration 3 0.602 1.957 3.680 Vibration 4 0.607 1.940 3.246 Vibration 5 0.607 1.939 3.227 Vibration 6 0.659 1.775 1.783 Vibration 7 0.659 1.775 1.783 Vibration 8 0.668 1.747 1.666 Vibration 9 0.668 1.747 1.666 Vibration 10 0.681 1.707 1.520 Vibration 11 0.681 1.707 1.520 Vibration 12 0.709 1.627 1.288 Vibration 13 0.729 1.570 1.155 Vibration 14 0.732 1.561 1.136 Vibration 15 0.739 1.542 1.095 Vibration 16 0.775 1.446 0.923 Vibration 17 0.866 1.227 0.632 Vibration 18 0.866 1.227 0.632 Vibration 19 0.867 1.224 0.630 Vibration 20 0.965 1.018 0.439 Vibration 21 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.788992D-04 -4.102927 -9.447339 Total V=0 0.291588D+18 17.464769 40.214117 Vib (Bot) 0.147472D-17 -17.831291 -41.058066 Vib (Bot) 1 0.280246D+01 0.447539 1.030498 Vib (Bot) 2 0.280246D+01 0.447539 1.030497 Vib (Bot) 3 0.230792D+01 0.363222 0.836349 Vib (Bot) 4 0.183997D+01 0.264810 0.609749 Vib (Bot) 5 0.182084D+01 0.260271 0.599296 Vib (Bot) 6 0.807136D+00 -0.093053 -0.214263 Vib (Bot) 7 0.807136D+00 -0.093053 -0.214263 Vib (Bot) 8 0.749075D+00 -0.125474 -0.288916 Vib (Bot) 9 0.749075D+00 -0.125475 -0.288916 Vib (Bot) 10 0.680442D+00 -0.167209 -0.385012 Vib (Bot) 11 0.680442D+00 -0.167209 -0.385012 Vib (Bot) 12 0.578029D+00 -0.238051 -0.548132 Vib (Bot) 13 0.522425D+00 -0.281976 -0.649274 Vib (Bot) 14 0.514834D+00 -0.288333 -0.663912 Vib (Bot) 15 0.498254D+00 -0.302549 -0.696645 Vib (Bot) 16 0.430083D+00 -0.366447 -0.843776 Vib (Bot) 17 0.318921D+00 -0.496317 -1.142812 Vib (Bot) 18 0.318921D+00 -0.496317 -1.142812 Vib (Bot) 19 0.317872D+00 -0.497748 -1.146106 Vib (Bot) 20 0.244514D+00 -0.611696 -1.408481 Vib (Bot) 21 0.244514D+00 -0.611696 -1.408481 Vib (V=0) 0.545011D+04 3.736405 8.603390 Vib (V=0) 1 0.334671D+01 0.524619 1.207979 Vib (V=0) 2 0.334671D+01 0.524619 1.207979 Vib (V=0) 3 0.286146D+01 0.456588 1.051334 Vib (V=0) 4 0.240669D+01 0.381421 0.878254 Vib (V=0) 5 0.238824D+01 0.378078 0.870556 Vib (V=0) 6 0.144946D+01 0.161205 0.371189 Vib (V=0) 7 0.144946D+01 0.161205 0.371189 Vib (V=0) 8 0.140062D+01 0.146320 0.336914 Vib (V=0) 9 0.140062D+01 0.146320 0.336914 Vib (V=0) 10 0.134439D+01 0.128527 0.295944 Vib (V=0) 11 0.134439D+01 0.128527 0.295944 Vib (V=0) 12 0.126428D+01 0.101842 0.234499 Vib (V=0) 13 0.122314D+01 0.087475 0.201419 Vib (V=0) 14 0.121767D+01 0.085530 0.196941 Vib (V=0) 15 0.120587D+01 0.081302 0.187204 Vib (V=0) 16 0.115952D+01 0.064280 0.148009 Vib (V=0) 17 0.109305D+01 0.038641 0.088974 Vib (V=0) 18 0.109305D+01 0.038641 0.088974 Vib (V=0) 19 0.109249D+01 0.038417 0.088458 Vib (V=0) 20 0.105659D+01 0.023905 0.055042 Vib (V=0) 21 0.105659D+01 0.023905 0.055042 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.130810D+09 8.116642 18.689260 Rotational 0.204499D+06 5.310692 12.228320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000362868 3 6 0.000000000 -0.000260170 0.000000000 4 6 -0.000260170 0.000000000 0.000000000 5 6 0.000000000 0.000000000 -0.000362868 6 6 0.000260170 0.000000000 0.000000000 7 6 0.000000000 0.000260170 0.000000000 8 8 -0.000282786 0.000000000 0.000000000 9 8 0.000000000 0.000282786 0.000000000 10 8 0.000000000 0.000000000 0.000279707 11 8 0.000282786 0.000000000 0.000000000 12 8 0.000000000 -0.000282786 0.000000000 13 8 0.000000000 0.000000000 -0.000279707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362868 RMS 0.000160962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282786 RMS 0.000099219 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 --- -0.19982 -0.12883 -0.10174 -0.09744 0.02623 Eigenvalues --- 0.03157 0.03312 0.03488 0.03745 0.06052 Eigenvalues --- 0.06304 0.07764 0.08140 0.08303 0.09069 Eigenvalues --- 0.10345 0.11088 0.11108 0.11551 0.12376 Eigenvalues --- 0.13390 0.13992 0.14144 0.14438 0.14548 Eigenvalues --- 0.89343 0.95388 0.95468 0.97067 1.04460 Eigenvalues --- 1.14859 1.21098 1.23202 Eigenvalue 1 is -2.00D-01 should be greater than 0.000000 Eigenvector: R4 R1 A30 A29 A27 1 0.60320 -0.60320 0.25996 0.25307 -0.25307 A26 A14 A15 A4 A11 1 -0.25268 0.05112 0.04494 0.03352 -0.02876 Eigenvalue 2 is -1.29D-01 should be greater than 0.000000 Eigenvector: A30 A27 A29 A26 A14 1 0.49560 0.49331 -0.49331 -0.48490 0.07958 A15 A4 A11 A6 D6 1 -0.07317 0.05378 -0.03992 -0.03966 -0.03966 Eigenvalue 3 is -1.02D-01 should be greater than 0.000000 Eigenvector: A22 A19 A16 R3 R5 1 -0.41030 0.36181 0.36181 0.27343 -0.27343 D8 A10 A2 D3 A8 1 -0.20518 0.20518 -0.20518 0.20518 -0.20511 Eigenvalue 4 is -9.74D-02 should be greater than 0.000000 Eigenvector: A13 A25 A28 R2 R6 1 0.42659 -0.37099 0.35962 -0.27790 0.27790 A6 D6 A11 A4 D2 1 0.23169 0.23169 -0.21569 -0.21090 0.19490 Angle between quadratic step and forces= 51.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63041 0.00008 0.00000 0.00081 0.00081 3.63122 R2 3.57849 0.00002 0.00000 0.00007 0.00007 3.57855 R3 3.57849 0.00002 0.00000 0.00007 0.00007 3.57855 R4 3.63041 0.00008 0.00000 0.00081 0.00081 3.63122 R5 3.57849 0.00002 0.00000 0.00007 0.00007 3.57855 R6 3.57849 0.00002 0.00000 0.00007 0.00007 3.57855 R7 2.15881 -0.00028 0.00000 -0.00025 -0.00025 2.15856 R8 2.18848 0.00028 0.00000 0.00025 0.00025 2.18873 R9 2.18848 0.00028 0.00000 0.00025 0.00025 2.18873 R10 2.15881 -0.00028 0.00000 -0.00025 -0.00025 2.15856 R11 2.18848 0.00028 0.00000 0.00025 0.00025 2.18873 R12 2.18848 0.00028 0.00000 0.00025 0.00025 2.18873 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 0.000283 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.830357D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9211 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.8937 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8937 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9211 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.8937 -DE/DX = 0.0 ! ! R6 R(1,7) 1.8937 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1424 -DE/DX = -0.0003 ! ! R8 R(3,9) 1.1581 -DE/DX = 0.0003 ! ! R9 R(4,11) 1.1581 -DE/DX = 0.0003 ! ! R10 R(5,10) 1.1424 -DE/DX = -0.0003 ! ! R11 R(6,8) 1.1581 -DE/DX = 0.0003 ! ! R12 R(7,12) 1.1581 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,7) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A10 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A12 A(6,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(4,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,11,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,10,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,12,8,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(4,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,11,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,12,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,6) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,4) 90.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 90.0 -DE/DX = 0.0 ! ! D7 D(4,1,7,5) -90.0 -DE/DX = 0.0 ! ! D8 D(5,1,7,6) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|UB3LYP|Gen|C6Mn1O6(2)|JH3817|2 2-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/C hkBas Freq||Mn(CO)6+_freq_op||0,2|Mn,0.,0.,0.|C,0.,0.,1.9211292465|C,0 .,1.8936528538,0.|C,1.8936528538,0.,0.|C,0.,0.,-1.9211292465|C,-1.8936 528538,0.,0.|C,0.,-1.8936528538,0.|O,-3.0517447962,0.,0.|O,0.,3.051744 7962,0.|O,0.,0.,-3.063523061|O,3.0517447962,0.,0.|O,0.,-3.0517447962,0 .|O,0.,0.,3.063523061||Version=EM64W-G09RevD.01|State=2-A2U|HF=-783.88 10619|S2=0.76387|S2-1=0.|S2A=0.750142|RMSD=5.126e-009|RMSF=1.610e-004| ZeroPoint=0.0468897|Thermal=0.0591443|Dipole=0.,0.,0.|DipoleDeriv=3.25 61618,0.,0.,0.,3.2561618,0.,0.,0.,-0.5070314,0.1574797,-0.0000003,0.,- 0.0000002,0.1574795,0.,0.,0.,1.7840203,-0.2572443,0.,0.,0.,3.3901688,0 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Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 19:01:52 2019.