Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ylc17\Y2\Labs\T3complab\Manganese carbonyl\Mn cation G ENOPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Mn cation GENOPT ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Mn 0. 0. 0. C 0. 0. 1.94 C 0. 1.94 0. C 0. 0. -1.94 C 0. -1.94 0. C -1.94 0. 0. C 1.94 0. 0. O 0. 0. -3.0554 O 0. -3.0554 0. O 3.0554 0. 0. O 0. 0. 3.0554 O 0. 3.0554 0. O -3.0554 0. 0. 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(2,11) 1.1154 estimate D2E/DX2 ! ! R8 R(3,12) 1.1154 estimate D2E/DX2 ! ! R9 R(4,8) 1.1154 estimate D2E/DX2 ! ! R10 R(5,9) 1.1154 estimate D2E/DX2 ! ! R11 R(6,13) 1.1154 estimate D2E/DX2 ! ! R12 R(7,10) 1.1154 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 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(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(3,1,7) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A10 A(4,1,7) 90.0 estimate D2E/DX2 ! ! A11 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A12 A(5,1,7) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,4,3,-1) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,1,7,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,11,9,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,3,12,8,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,4,8,9,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,5,9,8,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,6,13,8,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,7,10,8,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,4,3,-2) 180.0 estimate D2E/DX2 ! ! A23 L(3,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(6,1,7,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,11,9,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,3,12,8,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,4,8,9,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,5,9,8,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,6,13,8,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,7,10,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,7,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,7,5) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) 90.0 estimate D2E/DX2 ! ! D6 D(3,1,7,4) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! ! D8 D(4,1,7,5) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 0.000000 0.000000 -1.940000 5 6 0 0.000000 -1.940000 0.000000 6 6 0 -1.940000 0.000000 0.000000 7 6 0 1.940000 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.055400 9 8 0 0.000000 -3.055400 0.000000 10 8 0 3.055400 0.000000 0.000000 11 8 0 0.000000 0.000000 3.055400 12 8 0 0.000000 3.055400 0.000000 13 8 0 -3.055400 0.000000 0.000000 --------------------------------------------------------------------- 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 3.880000 2.743574 0.000000 5 C 1.940000 2.743574 3.880000 2.743574 0.000000 6 C 1.940000 2.743574 2.743574 2.743574 2.743574 7 C 1.940000 2.743574 2.743574 2.743574 2.743574 8 O 3.055400 4.995400 3.619264 1.115400 3.619264 9 O 3.055400 3.619264 4.995400 3.619264 1.115400 10 O 3.055400 3.619264 3.619264 3.619264 3.619264 11 O 3.055400 1.115400 3.619264 4.995400 3.619264 12 O 3.055400 3.619264 1.115400 3.619264 4.995400 13 O 3.055400 3.619264 3.619264 3.619264 3.619264 6 7 8 9 10 6 C 0.000000 7 C 3.880000 0.000000 8 O 3.619264 3.619264 0.000000 9 O 3.619264 3.619264 4.320988 0.000000 10 O 4.995400 1.115400 4.320988 4.320988 0.000000 11 O 3.619264 3.619264 6.110800 4.320988 4.320988 12 O 3.619264 3.619264 4.320988 6.110800 4.320988 13 O 1.115400 4.995400 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(1+) 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 0.000000 0.000000 -1.940000 5 6 0 0.000000 -1.940000 0.000000 6 6 0 -1.940000 0.000000 0.000000 7 6 0 1.940000 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.055400 9 8 0 0.000000 -3.055400 0.000000 10 8 0 3.055400 0.000000 0.000000 11 8 0 0.000000 0.000000 3.055400 12 8 0 0.000000 3.055400 0.000000 13 8 0 -3.055400 0.000000 0.000000 --------------------------------------------------------------------- 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 49 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: 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) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -783.707853873 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0721 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (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) (A2U) (EU) (EU) (A1G) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.43661 -19.43661 -19.43654 -19.43654 -19.43654 Alpha occ. eigenvalues -- -19.43652 -10.50184 -10.50184 -10.50183 -10.50183 Alpha occ. eigenvalues -- -10.50183 -10.50178 -3.36730 -2.29050 -2.29050 Alpha occ. eigenvalues -- -2.29050 -1.35489 -1.35405 -1.35405 -1.35405 Alpha occ. eigenvalues -- -1.35377 -1.35377 -0.79823 -0.75147 -0.75147 Alpha occ. eigenvalues -- -0.75147 -0.74685 -0.74685 -0.69316 -0.67296 Alpha occ. eigenvalues -- -0.67296 -0.67296 -0.67063 -0.67063 -0.67063 Alpha occ. eigenvalues -- -0.65582 -0.65582 -0.65582 -0.64967 -0.64967 Alpha occ. eigenvalues -- -0.64967 -0.63481 -0.63481 -0.60830 -0.60830 Alpha occ. eigenvalues -- -0.60830 -0.46480 -0.46480 -0.46480 Alpha virt. eigenvalues -- -0.22075 -0.22075 -0.22075 -0.21447 -0.21447 Alpha virt. eigenvalues -- -0.21447 -0.19996 -0.19996 -0.19768 -0.19768 Alpha virt. eigenvalues -- -0.19768 -0.14925 -0.14925 -0.14925 -0.12256 Alpha virt. eigenvalues -- -0.10374 -0.10374 -0.10374 0.06932 0.06932 Alpha virt. eigenvalues -- 0.06932 0.16215 0.16215 0.18482 0.24560 Alpha virt. eigenvalues -- 0.24560 0.24560 0.27909 0.27909 0.27909 Alpha virt. eigenvalues -- 0.40218 0.40218 0.40218 0.46239 0.50063 Alpha virt. eigenvalues -- 0.50063 0.50401 0.50401 0.50401 0.53603 Alpha virt. eigenvalues -- 0.53603 0.53603 0.54126 0.54126 0.54126 Alpha virt. eigenvalues -- 0.62530 0.62530 0.62530 0.63767 0.64214 Alpha virt. eigenvalues -- 0.64214 0.70651 0.70651 0.70651 0.78273 Alpha virt. eigenvalues -- 0.79706 0.79706 0.79706 0.81310 0.81310 Alpha virt. eigenvalues -- 0.81310 0.84677 0.84677 0.88886 0.88886 Alpha virt. eigenvalues -- 0.88886 0.93069 0.93069 0.93069 0.96654 Alpha virt. eigenvalues -- 0.96654 0.96654 1.27260 1.27260 1.27492 Alpha virt. eigenvalues -- 1.28030 1.28030 1.28178 1.28203 1.28203 Alpha virt. eigenvalues -- 1.28203 1.28655 1.31804 1.31804 1.31804 Alpha virt. eigenvalues -- 1.34383 1.34383 1.34383 1.36891 1.36891 Alpha virt. eigenvalues -- 1.37413 1.37413 1.37413 1.40170 1.40170 Alpha virt. eigenvalues -- 1.40170 1.60150 1.60150 1.60150 1.62881 Alpha virt. eigenvalues -- 1.62881 1.63106 1.63106 1.63106 1.76242 Alpha virt. eigenvalues -- 1.76793 1.76793 1.77469 1.78792 1.78792 Alpha virt. eigenvalues -- 1.78792 1.78925 1.78925 1.78925 1.86655 Alpha virt. eigenvalues -- 1.86655 2.29274 2.29274 2.29274 2.36424 Alpha virt. eigenvalues -- 2.43206 2.43206 2.43206 2.44338 2.44338 Alpha virt. eigenvalues -- 2.44338 2.45615 2.45615 2.45615 2.56227 Alpha virt. eigenvalues -- 2.56227 2.56227 2.71613 2.71613 2.87588 Alpha virt. eigenvalues -- 2.90324 2.90324 2.90324 2.96303 2.96303 Alpha virt. eigenvalues -- 38.32000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 13.977897 0.251186 0.251186 0.251186 0.251186 0.251186 2 C 0.251186 4.713100 -0.003234 -0.016920 -0.003234 -0.003234 3 C 0.251186 -0.003234 4.713100 -0.003234 -0.016920 -0.003234 4 C 0.251186 -0.016920 -0.003234 4.713100 -0.003234 -0.003234 5 C 0.251186 -0.003234 -0.016920 -0.003234 4.713100 -0.003234 6 C 0.251186 -0.003234 -0.003234 -0.003234 -0.003234 4.713100 7 C 0.251186 -0.003234 -0.003234 -0.003234 -0.003234 -0.016920 8 O 0.008434 0.000004 -0.001005 0.675830 -0.001005 -0.001005 9 O 0.008434 -0.001005 0.000004 -0.001005 0.675830 -0.001005 10 O 0.008434 -0.001005 -0.001005 -0.001005 -0.001005 0.000004 11 O 0.008434 0.675830 -0.001005 0.000004 -0.001005 -0.001005 12 O 0.008434 -0.001005 0.675830 -0.001005 0.000004 -0.001005 13 O 0.008434 -0.001005 -0.001005 -0.001005 -0.001005 0.675830 7 8 9 10 11 12 1 Mn 0.251186 0.008434 0.008434 0.008434 0.008434 0.008434 2 C -0.003234 0.000004 -0.001005 -0.001005 0.675830 -0.001005 3 C -0.003234 -0.001005 0.000004 -0.001005 -0.001005 0.675830 4 C -0.003234 0.675830 -0.001005 -0.001005 0.000004 -0.001005 5 C -0.003234 -0.001005 0.675830 -0.001005 -0.001005 0.000004 6 C -0.016920 -0.001005 -0.001005 0.000004 -0.001005 -0.001005 7 C 4.713100 -0.001005 -0.001005 0.675830 -0.001005 -0.001005 8 O -0.001005 7.457530 0.000010 0.000010 0.000000 0.000010 9 O -0.001005 0.000010 7.457530 0.000010 0.000010 0.000000 10 O 0.675830 0.000010 0.000010 7.457530 0.000010 0.000010 11 O -0.001005 0.000000 0.000010 0.000010 7.457530 0.000010 12 O -0.001005 0.000010 0.000000 0.000010 0.000010 7.457530 13 O 0.000004 0.000010 0.000010 0.000000 0.000010 0.000010 13 1 Mn 0.008434 2 C -0.001005 3 C -0.001005 4 C -0.001005 5 C -0.001005 6 C 0.675830 7 C 0.000004 8 O 0.000010 9 O 0.000010 10 O 0.000000 11 O 0.000010 12 O 0.000010 13 O 7.457530 Mulliken charges: 1 1 Mn -0.535618 2 C 0.393755 3 C 0.393755 4 C 0.393755 5 C 0.393755 6 C 0.393755 7 C 0.393755 8 O -0.137818 9 O -0.137818 10 O -0.137818 11 O -0.137818 12 O -0.137818 13 O -0.137818 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.535618 2 C 0.393755 3 C 0.393755 4 C 0.393755 5 C 0.393755 6 C 0.393755 7 C 0.393755 8 O -0.137818 9 O -0.137818 10 O -0.137818 11 O -0.137818 12 O -0.137818 13 O -0.137818 Electronic spatial extent (au): = 2232.1692 Charge= 1.0000 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= -66.4106 YY= -66.4106 ZZ= -66.4106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -836.1635 YYYY= -836.1635 ZZZZ= -836.1635 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.8678 XXZZ= -268.8678 YYZZ= -268.8678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.163102595231D+02 E-N=-3.444645819937D+03 KE= 7.310194475595D+02 Symmetry AG KE= 3.202663434841D+02 Symmetry B1G KE= 1.715887642485D+01 Symmetry B2G KE= 1.715887642485D+01 Symmetry B3G KE= 1.715887642485D+01 Symmetry AU KE= 6.471336435397D-33 Symmetry B1U KE= 1.197588249336D+02 Symmetry B2U KE= 1.197588249336D+02 Symmetry B3U KE= 1.197588249336D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1516 LenP2D= 6846. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.059394019 3 6 0.000000000 -0.059394019 0.000000000 4 6 0.000000000 0.000000000 0.059394019 5 6 0.000000000 0.059394019 0.000000000 6 6 0.059394019 0.000000000 0.000000000 7 6 -0.059394019 0.000000000 0.000000000 8 8 0.000000000 0.000000000 -0.052820333 9 8 0.000000000 -0.052820333 0.000000000 10 8 0.052820333 0.000000000 0.000000000 11 8 0.000000000 0.000000000 0.052820333 12 8 0.000000000 0.052820333 0.000000000 13 8 -0.052820333 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059394019 RMS 0.031176019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052820333 RMS 0.018438658 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 0.08712 0.08712 0.10521 Eigenvalues --- 0.14141 0.14141 0.14141 0.14141 0.16428 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16428 Eigenvalues --- 0.25000 0.25000 1.62060 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-1.17283127D-02 EMin= 5.45649271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01305260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66607 -0.00657 0.00000 -0.03735 -0.03735 3.62872 R2 3.66607 -0.00657 0.00000 -0.03735 -0.03735 3.62872 R3 3.66607 -0.00657 0.00000 -0.03735 -0.03735 3.62872 R4 3.66607 -0.00657 0.00000 -0.03735 -0.03735 3.62872 R5 3.66607 -0.00657 0.00000 -0.03735 -0.03735 3.62872 R6 3.66607 -0.00657 0.00000 -0.03735 -0.03735 3.62872 R7 2.10780 0.05282 0.00000 0.03236 0.03236 2.14016 R8 2.10780 0.05282 0.00000 0.03236 0.03236 2.14016 R9 2.10780 0.05282 0.00000 0.03236 0.03236 2.14016 R10 2.10780 0.05282 0.00000 0.03236 0.03236 2.14016 R11 2.10780 0.05282 0.00000 0.03236 0.03236 2.14016 R12 2.10780 0.05282 0.00000 0.03236 0.03236 2.14016 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 0.052820 0.000450 NO RMS Force 0.018439 0.000300 NO Maximum Displacement 0.037348 0.001800 NO RMS Displacement 0.013053 0.001200 NO Predicted change in Energy=-5.950077D-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 1.920236 3 6 0 0.000000 1.920236 0.000000 4 6 0 0.000000 0.000000 -1.920236 5 6 0 0.000000 -1.920236 0.000000 6 6 0 -1.920236 0.000000 0.000000 7 6 0 1.920236 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.052760 9 8 0 0.000000 -3.052760 0.000000 10 8 0 3.052760 0.000000 0.000000 11 8 0 0.000000 0.000000 3.052760 12 8 0 0.000000 3.052760 0.000000 13 8 0 -3.052760 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.920236 0.000000 3 C 1.920236 2.715624 0.000000 4 C 1.920236 3.840473 2.715624 0.000000 5 C 1.920236 2.715624 3.840473 2.715624 0.000000 6 C 1.920236 2.715624 2.715624 2.715624 2.715624 7 C 1.920236 2.715624 2.715624 2.715624 2.715624 8 O 3.052760 4.972996 3.606473 1.132524 3.606473 9 O 3.052760 3.606473 4.972996 3.606473 1.132524 10 O 3.052760 3.606473 3.606473 3.606473 3.606473 11 O 3.052760 1.132524 3.606473 4.972996 3.606473 12 O 3.052760 3.606473 1.132524 3.606473 4.972996 13 O 3.052760 3.606473 3.606473 3.606473 3.606473 6 7 8 9 10 6 C 0.000000 7 C 3.840473 0.000000 8 O 3.606473 3.606473 0.000000 9 O 3.606473 3.606473 4.317254 0.000000 10 O 4.972996 1.132524 4.317254 4.317254 0.000000 11 O 3.606473 3.606473 6.105520 4.317254 4.317254 12 O 3.606473 3.606473 4.317254 6.105520 4.317254 13 O 1.132524 4.972996 4.317254 4.317254 6.105520 11 12 13 11 O 0.000000 12 O 4.317254 0.000000 13 O 4.317254 4.317254 0.000000 Stoichiometry C6MnO6(1+) 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 1.920236 3 6 0 0.000000 1.920236 0.000000 4 6 0 0.000000 0.000000 -1.920236 5 6 0 0.000000 -1.920236 0.000000 6 6 0 -1.920236 0.000000 0.000000 7 6 0 1.920236 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.052760 9 8 0 0.000000 -3.052760 0.000000 10 8 0 3.052760 0.000000 0.000000 11 8 0 0.000000 0.000000 3.052760 12 8 0 0.000000 3.052760 0.000000 13 8 0 -3.052760 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6535869 0.6535869 0.6535869 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 817.7079224225 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.29D-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\ylc17\Y2\Labs\T3complab\Manganese carbonyl\Mn cation GENOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) 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 ints in memory in symmetry-blocked form, NReq=185937873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 13 forward-backward iterations SCF Done: E(RB3LYP) = -783.714707162 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0728 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.010516191 3 6 0.000000000 -0.010516191 0.000000000 4 6 0.000000000 0.000000000 0.010516191 5 6 0.000000000 0.010516191 0.000000000 6 6 0.010516191 0.000000000 0.000000000 7 6 -0.010516191 0.000000000 0.000000000 8 8 0.000000000 0.000000000 -0.007653933 9 8 0.000000000 -0.007653933 0.000000000 10 8 0.007653933 0.000000000 0.000000000 11 8 0.000000000 0.000000000 0.007653933 12 8 0.000000000 0.007653933 0.000000000 13 8 -0.007653933 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010516191 RMS 0.005101628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007653933 RMS 0.002830729 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= -6.85D-03 DEPred=-5.95D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6313D-01 Trust test= 1.15D+00 RLast= 1.21D-01 DXMaxT set to 3.63D-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 0.08712 0.08712 0.10521 Eigenvalues --- 0.14141 0.14141 0.14141 0.14141 0.15040 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16428 Eigenvalues --- 0.25000 0.25000 1.47064 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-2.22342201D-04 EMin= 5.45649271D-02 Quartic linear search produced a step of 0.23496. Iteration 1 RMS(Cart)= 0.01000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.91D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62872 -0.00286 -0.00878 -0.01460 -0.02338 3.60534 R2 3.62872 -0.00286 -0.00878 -0.01460 -0.02338 3.60534 R3 3.62872 -0.00286 -0.00878 -0.01460 -0.02338 3.60534 R4 3.62872 -0.00286 -0.00878 -0.01460 -0.02338 3.60534 R5 3.62872 -0.00286 -0.00878 -0.01460 -0.02338 3.60534 R6 3.62872 -0.00286 -0.00878 -0.01460 -0.02338 3.60534 R7 2.14016 0.00765 0.00760 -0.00120 0.00640 2.14656 R8 2.14016 0.00765 0.00760 -0.00120 0.00640 2.14656 R9 2.14016 0.00765 0.00760 -0.00120 0.00640 2.14656 R10 2.14016 0.00765 0.00760 -0.00120 0.00640 2.14656 R11 2.14016 0.00765 0.00760 -0.00120 0.00640 2.14656 R12 2.14016 0.00765 0.00760 -0.00120 0.00640 2.14656 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 0.007654 0.000450 NO RMS Force 0.002831 0.000300 NO Maximum Displacement 0.023378 0.001800 NO RMS Displacement 0.010009 0.001200 NO Predicted change in Energy=-3.195387D-04 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 1.907865 3 6 0 0.000000 1.907865 0.000000 4 6 0 0.000000 0.000000 -1.907865 5 6 0 0.000000 -1.907865 0.000000 6 6 0 -1.907865 0.000000 0.000000 7 6 0 1.907865 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.043776 9 8 0 0.000000 -3.043776 0.000000 10 8 0 3.043776 0.000000 0.000000 11 8 0 0.000000 0.000000 3.043776 12 8 0 0.000000 3.043776 0.000000 13 8 0 -3.043776 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.907865 0.000000 3 C 1.907865 2.698129 0.000000 4 C 1.907865 3.815731 2.698129 0.000000 5 C 1.907865 2.698129 3.815731 2.698129 0.000000 6 C 1.907865 2.698129 2.698129 2.698129 2.698129 7 C 1.907865 2.698129 2.698129 2.698129 2.698129 8 O 3.043776 4.951641 3.592286 1.135911 3.592286 9 O 3.043776 3.592286 4.951641 3.592286 1.135911 10 O 3.043776 3.592286 3.592286 3.592286 3.592286 11 O 3.043776 1.135911 3.592286 4.951641 3.592286 12 O 3.043776 3.592286 1.135911 3.592286 4.951641 13 O 3.043776 3.592286 3.592286 3.592286 3.592286 6 7 8 9 10 6 C 0.000000 7 C 3.815731 0.000000 8 O 3.592286 3.592286 0.000000 9 O 3.592286 3.592286 4.304549 0.000000 10 O 4.951641 1.135911 4.304549 4.304549 0.000000 11 O 3.592286 3.592286 6.087552 4.304549 4.304549 12 O 3.592286 3.592286 4.304549 6.087552 4.304549 13 O 1.135911 4.951641 4.304549 4.304549 6.087552 11 12 13 11 O 0.000000 12 O 4.304549 0.000000 13 O 4.304549 4.304549 0.000000 Stoichiometry C6MnO6(1+) 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 1.907865 3 6 0 0.000000 1.907865 0.000000 4 6 0 0.000000 0.000000 -1.907865 5 6 0 0.000000 -1.907865 0.000000 6 6 0 -1.907865 0.000000 0.000000 7 6 0 1.907865 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.043776 9 8 0 0.000000 -3.043776 0.000000 10 8 0 3.043776 0.000000 0.000000 11 8 0 0.000000 0.000000 3.043776 12 8 0 0.000000 3.043776 0.000000 13 8 0 -3.043776 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6585071 0.6585071 0.6585071 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 820.4090350971 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 7.22D-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\ylc17\Y2\Labs\T3complab\Manganese carbonyl\Mn cation GENOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (A1G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 2.10D-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 ints in memory in symmetry-blocked form, NReq=185937873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -783.715048590 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0730 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000398968 3 6 0.000000000 0.000398968 0.000000000 4 6 0.000000000 0.000000000 -0.000398968 5 6 0.000000000 -0.000398968 0.000000000 6 6 -0.000398968 0.000000000 0.000000000 7 6 0.000398968 0.000000000 0.000000000 8 8 0.000000000 0.000000000 0.000381887 9 8 0.000000000 0.000381887 0.000000000 10 8 -0.000381887 0.000000000 0.000000000 11 8 0.000000000 0.000000000 -0.000381887 12 8 0.000000000 -0.000381887 0.000000000 13 8 0.000381887 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398968 RMS 0.000216622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381887 RMS 0.000132422 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= -3.41D-04 DEPred=-3.20D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 6.1071D-01 1.7811D-01 Trust test= 1.07D+00 RLast= 5.94D-02 DXMaxT set to 3.63D-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 0.08712 0.08712 0.10521 Eigenvalues --- 0.13913 0.14141 0.14141 0.14141 0.14141 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16428 Eigenvalues --- 0.25000 0.25000 1.52245 1.62060 1.62060 Eigenvalues --- 1.62060 1.62060 1.62060 RFO step: Lambda=-2.27825047D-07 EMin= 5.45649271D-02 Quartic linear search produced a step of -0.02351. Iteration 1 RMS(Cart)= 0.00008269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60534 0.00002 0.00055 -0.00031 0.00024 3.60558 R2 3.60534 0.00002 0.00055 -0.00031 0.00024 3.60558 R3 3.60534 0.00002 0.00055 -0.00031 0.00024 3.60558 R4 3.60534 0.00002 0.00055 -0.00031 0.00024 3.60558 R5 3.60534 0.00002 0.00055 -0.00031 0.00024 3.60558 R6 3.60534 0.00002 0.00055 -0.00031 0.00024 3.60558 R7 2.14656 -0.00038 -0.00015 -0.00011 -0.00026 2.14630 R8 2.14656 -0.00038 -0.00015 -0.00011 -0.00026 2.14630 R9 2.14656 -0.00038 -0.00015 -0.00011 -0.00026 2.14630 R10 2.14656 -0.00038 -0.00015 -0.00011 -0.00026 2.14630 R11 2.14656 -0.00038 -0.00015 -0.00011 -0.00026 2.14630 R12 2.14656 -0.00038 -0.00015 -0.00011 -0.00026 2.14630 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 0.000382 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.146435D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9079 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9079 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9079 -DE/DX = 0.0 ! ! R6 R(1,7) 1.9079 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1359 -DE/DX = -0.0004 ! ! R8 R(3,12) 1.1359 -DE/DX = -0.0004 ! ! R9 R(4,8) 1.1359 -DE/DX = -0.0004 ! ! R10 R(5,9) 1.1359 -DE/DX = -0.0004 ! ! R11 R(6,13) 1.1359 -DE/DX = -0.0004 ! ! R12 R(7,10) 1.1359 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 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(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(3,1,7) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A9 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A10 A(4,1,7) 90.0 -DE/DX = 0.0 ! ! A11 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A12 A(5,1,7) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,4,3,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(3,1,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,7,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,11,9,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,3,12,8,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,4,8,9,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,5,9,8,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,6,13,8,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,7,10,8,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,7,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,11,9,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,3,12,8,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,4,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,5,9,8,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,6,13,8,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,7,10,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,7,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,5) 90.0 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) 90.0 -DE/DX = 0.0 ! ! D6 D(3,1,7,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! ! D8 D(4,1,7,5) -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 1.907865 3 6 0 0.000000 1.907865 0.000000 4 6 0 0.000000 0.000000 -1.907865 5 6 0 0.000000 -1.907865 0.000000 6 6 0 -1.907865 0.000000 0.000000 7 6 0 1.907865 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.043776 9 8 0 0.000000 -3.043776 0.000000 10 8 0 3.043776 0.000000 0.000000 11 8 0 0.000000 0.000000 3.043776 12 8 0 0.000000 3.043776 0.000000 13 8 0 -3.043776 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.907865 0.000000 3 C 1.907865 2.698129 0.000000 4 C 1.907865 3.815731 2.698129 0.000000 5 C 1.907865 2.698129 3.815731 2.698129 0.000000 6 C 1.907865 2.698129 2.698129 2.698129 2.698129 7 C 1.907865 2.698129 2.698129 2.698129 2.698129 8 O 3.043776 4.951641 3.592286 1.135911 3.592286 9 O 3.043776 3.592286 4.951641 3.592286 1.135911 10 O 3.043776 3.592286 3.592286 3.592286 3.592286 11 O 3.043776 1.135911 3.592286 4.951641 3.592286 12 O 3.043776 3.592286 1.135911 3.592286 4.951641 13 O 3.043776 3.592286 3.592286 3.592286 3.592286 6 7 8 9 10 6 C 0.000000 7 C 3.815731 0.000000 8 O 3.592286 3.592286 0.000000 9 O 3.592286 3.592286 4.304549 0.000000 10 O 4.951641 1.135911 4.304549 4.304549 0.000000 11 O 3.592286 3.592286 6.087552 4.304549 4.304549 12 O 3.592286 3.592286 4.304549 6.087552 4.304549 13 O 1.135911 4.951641 4.304549 4.304549 6.087552 11 12 13 11 O 0.000000 12 O 4.304549 0.000000 13 O 4.304549 4.304549 0.000000 Stoichiometry C6MnO6(1+) 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 1.907865 3 6 0 0.000000 1.907865 0.000000 4 6 0 0.000000 0.000000 -1.907865 5 6 0 0.000000 -1.907865 0.000000 6 6 0 -1.907865 0.000000 0.000000 7 6 0 1.907865 0.000000 0.000000 8 8 0 0.000000 0.000000 -3.043776 9 8 0 0.000000 -3.043776 0.000000 10 8 0 3.043776 0.000000 0.000000 11 8 0 0.000000 0.000000 3.043776 12 8 0 0.000000 3.043776 0.000000 13 8 0 -3.043776 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6585071 0.6585071 0.6585071 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (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) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.43955 -19.43955 -19.43948 -19.43948 -19.43948 Alpha occ. eigenvalues -- -19.43945 -10.51093 -10.51093 -10.51092 -10.51092 Alpha occ. eigenvalues -- -10.51092 -10.51087 -3.37949 -2.30305 -2.30305 Alpha occ. eigenvalues -- -2.30305 -1.34552 -1.34452 -1.34452 -1.34452 Alpha occ. eigenvalues -- -1.34417 -1.34417 -0.81182 -0.75640 -0.75640 Alpha occ. eigenvalues -- -0.75640 -0.75153 -0.75153 -0.69529 -0.67131 Alpha occ. eigenvalues -- -0.67131 -0.67131 -0.66947 -0.66947 -0.66947 Alpha occ. eigenvalues -- -0.65102 -0.65102 -0.65102 -0.64543 -0.64543 Alpha occ. eigenvalues -- -0.64419 -0.64419 -0.64419 -0.60998 -0.60998 Alpha occ. eigenvalues -- -0.60998 -0.47693 -0.47693 -0.47693 Alpha virt. eigenvalues -- -0.23075 -0.23075 -0.23075 -0.22289 -0.22289 Alpha virt. eigenvalues -- -0.22289 -0.20929 -0.20929 -0.20929 -0.20301 Alpha virt. eigenvalues -- -0.20301 -0.15904 -0.15904 -0.15904 -0.12671 Alpha virt. eigenvalues -- -0.10500 -0.10500 -0.10500 0.06326 0.06326 Alpha virt. eigenvalues -- 0.06326 0.16315 0.16315 0.18297 0.24598 Alpha virt. eigenvalues -- 0.24598 0.24598 0.27841 0.27841 0.27841 Alpha virt. eigenvalues -- 0.40342 0.40342 0.40342 0.46497 0.47081 Alpha virt. eigenvalues -- 0.47081 0.50191 0.50191 0.50191 0.51421 Alpha virt. eigenvalues -- 0.51421 0.51421 0.54536 0.54536 0.54536 Alpha virt. eigenvalues -- 0.62899 0.62911 0.62911 0.62911 0.64278 Alpha virt. eigenvalues -- 0.64278 0.70004 0.70004 0.70004 0.76448 Alpha virt. eigenvalues -- 0.79450 0.79450 0.79450 0.81316 0.81316 Alpha virt. eigenvalues -- 0.81316 0.83706 0.83706 0.86534 0.86534 Alpha virt. eigenvalues -- 0.86534 0.92637 0.92637 0.92637 0.96195 Alpha virt. eigenvalues -- 0.96195 0.96195 1.27086 1.27086 1.27604 Alpha virt. eigenvalues -- 1.27687 1.28417 1.28417 1.28524 1.28524 Alpha virt. eigenvalues -- 1.28524 1.29229 1.32227 1.32227 1.32227 Alpha virt. eigenvalues -- 1.32769 1.32769 1.32769 1.36577 1.36577 Alpha virt. eigenvalues -- 1.36577 1.39006 1.39006 1.40734 1.40734 Alpha virt. eigenvalues -- 1.40734 1.59620 1.59620 1.59620 1.62212 Alpha virt. eigenvalues -- 1.62212 1.62212 1.62923 1.62923 1.74750 Alpha virt. eigenvalues -- 1.75445 1.75445 1.76275 1.77627 1.77627 Alpha virt. eigenvalues -- 1.77627 1.77910 1.77910 1.77910 1.87219 Alpha virt. eigenvalues -- 1.87219 2.24799 2.24799 2.24799 2.32672 Alpha virt. eigenvalues -- 2.40438 2.40438 2.40438 2.41634 2.41634 Alpha virt. eigenvalues -- 2.41634 2.43421 2.43421 2.43421 2.55396 Alpha virt. eigenvalues -- 2.55396 2.55396 2.67111 2.67111 2.84879 Alpha virt. eigenvalues -- 2.87379 2.87379 2.87379 2.92666 2.92666 Alpha virt. eigenvalues -- 43.22867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 13.997896 0.247275 0.247275 0.247275 0.247275 0.247275 2 C 0.247275 4.726770 -0.003465 -0.020413 -0.003465 -0.003465 3 C 0.247275 -0.003465 4.726770 -0.003465 -0.020413 -0.003465 4 C 0.247275 -0.020413 -0.003465 4.726770 -0.003465 -0.003465 5 C 0.247275 -0.003465 -0.020413 -0.003465 4.726770 -0.003465 6 C 0.247275 -0.003465 -0.003465 -0.003465 -0.003465 4.726770 7 C 0.247275 -0.003465 -0.003465 -0.003465 -0.003465 -0.020413 8 O 0.009218 0.000009 -0.001141 0.656393 -0.001141 -0.001141 9 O 0.009218 -0.001141 0.000009 -0.001141 0.656393 -0.001141 10 O 0.009218 -0.001141 -0.001141 -0.001141 -0.001141 0.000009 11 O 0.009218 0.656393 -0.001141 0.000009 -0.001141 -0.001141 12 O 0.009218 -0.001141 0.656393 -0.001141 0.000009 -0.001141 13 O 0.009218 -0.001141 -0.001141 -0.001141 -0.001141 0.656393 7 8 9 10 11 12 1 Mn 0.247275 0.009218 0.009218 0.009218 0.009218 0.009218 2 C -0.003465 0.000009 -0.001141 -0.001141 0.656393 -0.001141 3 C -0.003465 -0.001141 0.000009 -0.001141 -0.001141 0.656393 4 C -0.003465 0.656393 -0.001141 -0.001141 0.000009 -0.001141 5 C -0.003465 -0.001141 0.656393 -0.001141 -0.001141 0.000009 6 C -0.020413 -0.001141 -0.001141 0.000009 -0.001141 -0.001141 7 C 4.726770 -0.001141 -0.001141 0.656393 -0.001141 -0.001141 8 O -0.001141 7.491144 0.000012 0.000012 0.000000 0.000012 9 O -0.001141 0.000012 7.491144 0.000012 0.000012 0.000000 10 O 0.656393 0.000012 0.000012 7.491144 0.000012 0.000012 11 O -0.001141 0.000000 0.000012 0.000012 7.491144 0.000012 12 O -0.001141 0.000012 0.000000 0.000012 0.000012 7.491144 13 O 0.000009 0.000012 0.000012 0.000000 0.000012 0.000012 13 1 Mn 0.009218 2 C -0.001141 3 C -0.001141 4 C -0.001141 5 C -0.001141 6 C 0.656393 7 C 0.000009 8 O 0.000012 9 O 0.000012 10 O 0.000000 11 O 0.000012 12 O 0.000012 13 O 7.491144 Mulliken charges: 1 1 Mn -0.536858 2 C 0.408389 3 C 0.408389 4 C 0.408389 5 C 0.408389 6 C 0.408389 7 C 0.408389 8 O -0.152246 9 O -0.152246 10 O -0.152246 11 O -0.152246 12 O -0.152246 13 O -0.152246 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.536858 2 C 0.408389 3 C 0.408389 4 C 0.408389 5 C 0.408389 6 C 0.408389 7 C 0.408389 8 O -0.152246 9 O -0.152246 10 O -0.152246 11 O -0.152246 12 O -0.152246 13 O -0.152246 Electronic spatial extent (au): = 2205.9538 Charge= 1.0000 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= -67.2326 YY= -67.2326 ZZ= -67.2326 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.4222 YYYY= -832.4222 ZZZZ= -832.4222 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -266.7028 XXZZ= -266.7028 YYZZ= -266.7028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.204090350971D+02 E-N=-3.452061636445D+03 KE= 7.304258154284D+02 Symmetry AG KE= 3.203752237565D+02 Symmetry B1G KE= 1.699830488169D+01 Symmetry B2G KE= 1.699830488169D+01 Symmetry B3G KE= 1.699830488169D+01 Symmetry AU KE= 6.681021397275D-33 Symmetry B1U KE= 1.196852256756D+02 Symmetry B2U KE= 1.196852256756D+02 Symmetry B3U KE= 1.196852256756D+02 1|1| IMPERIAL COLLEGE-SKCH-135-041|FOpt|RB3LYP|Gen|C6Mn1O6(1+)|YLC17|2 3-May-2019|0||# opt b3lyp/gen geom=connectivity integral=grid=ultrafin e pseudo=read gfinput||Mn cation GENOPT||1,1|Mn,0.,0.,0.|C,0.,0.,1.907 8653163|C,0.,1.9078653163,0.|C,0.,0.,-1.9078653163|C,0.,-1.9078653163, 0.|C,-1.9078653163,0.,0.|C,1.9078653163,0.,0.|O,0.,0.,-3.0437758882|O, 0.,-3.0437758882,0.|O,3.0437758882,0.,0.|O,0.,0.,3.0437758882|O,0.,3.0 437758882,0.|O,-3.0437758882,0.,0.||Version=EM64W-G09RevD.01|State=1-A 1G|HF=-783.7150486|RMSD=1.836e-009|RMSF=2.166e-004|Dipole=0.,0.,0.|Qua drupole=0.,0.,0.,0.,0.,0.|PG=OH [O(Mn1),3C4(O1C1.C1O1)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 37 minutes 50.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:08:21 2019.