Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1880. 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]+_op_f req_JH.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]+ op and freq ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Mn 0. 0. 0. C 0. 0. 1.94 O 0. 0. 3.26 C 0. 1.94 0. O 0. 3.26 0. C 1.94 0. 0. O 3.26 0. 0. C 0. 0. -1.94 O 0. 0. -3.26 C -1.94 0. 0. O -3.26 0. 0. C 0. -1.94 0. O 0. -3.26 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(1,4) 1.94 estimate D2E/DX2 ! ! R3 R(1,6) 1.94 estimate D2E/DX2 ! ! R4 R(1,8) 1.94 estimate D2E/DX2 ! ! R5 R(1,10) 1.94 estimate D2E/DX2 ! ! R6 R(1,12) 1.94 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.32 estimate D2E/DX2 ! ! R12 R(12,13) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,10) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,12) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,12) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,12) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,8,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,1,12,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,6,7,3,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,8,9,5,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,12,13,3,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,8,4,-2) 180.0 estimate D2E/DX2 ! ! A23 L(4,1,12,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(6,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,3,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,5,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,12,13,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,10,4) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,12,6) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,12,10) 90.0 estimate D2E/DX2 ! ! D5 D(4,1,8,6) 90.0 estimate D2E/DX2 ! ! D6 D(4,1,10,8) 90.0 estimate D2E/DX2 ! ! D7 D(6,1,12,8) -90.0 estimate D2E/DX2 ! ! D8 D(8,1,12,10) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.940000 3 8 0 0.000000 0.000000 3.260000 4 6 0 0.000000 1.940000 0.000000 5 8 0 0.000000 3.260000 0.000000 6 6 0 1.940000 0.000000 0.000000 7 8 0 3.260000 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.940000 9 8 0 0.000000 0.000000 -3.260000 10 6 0 -1.940000 0.000000 0.000000 11 8 0 -3.260000 0.000000 0.000000 12 6 0 0.000000 -1.940000 0.000000 13 8 0 0.000000 -3.260000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.940000 0.000000 3 O 3.260000 1.320000 0.000000 4 C 1.940000 2.743574 3.793574 0.000000 5 O 3.260000 3.793574 4.610336 1.320000 0.000000 6 C 1.940000 2.743574 3.793574 2.743574 3.793574 7 O 3.260000 3.793574 4.610336 3.793574 4.610336 8 C 1.940000 3.880000 5.200000 2.743574 3.793574 9 O 3.260000 5.200000 6.520000 3.793574 4.610336 10 C 1.940000 2.743574 3.793574 2.743574 3.793574 11 O 3.260000 3.793574 4.610336 3.793574 4.610336 12 C 1.940000 2.743574 3.793574 3.880000 5.200000 13 O 3.260000 3.793574 4.610336 5.200000 6.520000 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.743574 3.793574 0.000000 9 O 3.793574 4.610336 1.320000 0.000000 10 C 3.880000 5.200000 2.743574 3.793574 0.000000 11 O 5.200000 6.520000 3.793574 4.610336 1.320000 12 C 2.743574 3.793574 2.743574 3.793574 2.743574 13 O 3.793574 4.610336 3.793574 4.610336 3.793574 11 12 13 11 O 0.000000 12 C 3.793574 0.000000 13 O 4.610336 1.320000 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 8 0 0.000000 0.000000 3.260000 4 6 0 0.000000 1.940000 0.000000 5 8 0 0.000000 3.260000 0.000000 6 6 0 1.940000 0.000000 0.000000 7 8 0 3.260000 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.940000 9 8 0 0.000000 0.000000 -3.260000 10 6 0 -1.940000 0.000000 0.000000 11 8 0 -3.260000 0.000000 0.000000 12 6 0 0.000000 -1.940000 0.000000 13 8 0 0.000000 -3.260000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5872382 0.5872382 0.5872382 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 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1605000000D+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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 771.4193196490 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6585. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 9.52D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 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) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 9 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 2 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 5 forward-backward iterations 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(RB3LYP) = -783.393338647 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0783 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.45247 -19.45247 -19.45239 -19.45239 -19.45239 Alpha occ. eigenvalues -- -19.45237 -10.56544 -10.56544 -10.56544 -10.56543 Alpha occ. eigenvalues -- -10.56543 -10.56539 -3.42639 -2.34903 -2.34903 Alpha occ. eigenvalues -- -2.34903 -1.25569 -1.25463 -1.25463 -1.25463 Alpha occ. eigenvalues -- -1.25432 -1.25432 -0.84704 -0.78123 -0.78123 Alpha occ. eigenvalues -- -0.78123 -0.77589 -0.77589 -0.67986 -0.64993 Alpha occ. eigenvalues -- -0.64993 -0.64267 -0.64267 -0.64267 -0.63059 Alpha occ. eigenvalues -- -0.63059 -0.63059 -0.60229 -0.60229 -0.60229 Alpha occ. eigenvalues -- -0.59538 -0.59538 -0.59538 -0.59111 -0.59111 Alpha occ. eigenvalues -- -0.59111 -0.50972 -0.50972 -0.50972 Alpha virt. eigenvalues -- -0.29929 -0.29929 -0.29929 -0.28798 -0.28798 Alpha virt. eigenvalues -- -0.28798 -0.28159 -0.28159 -0.28159 -0.26474 Alpha virt. eigenvalues -- -0.26474 -0.23988 -0.23988 -0.23988 -0.14032 Alpha virt. eigenvalues -- -0.11032 -0.11032 -0.11032 0.03849 0.03883 Alpha virt. eigenvalues -- 0.03883 0.03883 0.11006 0.11006 0.11526 Alpha virt. eigenvalues -- 0.11526 0.11526 0.27422 0.27422 0.27422 Alpha virt. eigenvalues -- 0.30086 0.30086 0.39151 0.39162 0.39162 Alpha virt. eigenvalues -- 0.39162 0.40315 0.40315 0.40315 0.43482 Alpha virt. eigenvalues -- 0.43482 0.43482 0.53775 0.53775 0.53775 Alpha virt. eigenvalues -- 0.59474 0.59474 0.59474 0.60019 0.65438 Alpha virt. eigenvalues -- 0.65438 0.70769 0.70769 0.70769 0.73077 Alpha virt. eigenvalues -- 0.76938 0.76938 0.76938 0.79731 0.79731 Alpha virt. eigenvalues -- 0.79731 0.80471 0.80471 0.87600 0.87600 Alpha virt. eigenvalues -- 0.87600 0.90194 0.90194 0.90194 0.90659 Alpha virt. eigenvalues -- 0.90659 0.90659 1.11920 1.11920 1.17806 Alpha virt. eigenvalues -- 1.22794 1.22794 1.22794 1.27165 1.27165 Alpha virt. eigenvalues -- 1.27165 1.31631 1.31631 1.31631 1.32693 Alpha virt. eigenvalues -- 1.32693 1.32693 1.32919 1.33625 1.33625 Alpha virt. eigenvalues -- 1.34444 1.37161 1.37161 1.37161 1.41810 Alpha virt. eigenvalues -- 1.41810 1.46511 1.46511 1.46511 1.48859 Alpha virt. eigenvalues -- 1.48859 1.48859 1.59252 1.59252 1.66687 Alpha virt. eigenvalues -- 1.67047 1.67047 1.67496 1.68268 1.68268 Alpha virt. eigenvalues -- 1.68268 1.68350 1.68350 1.68350 1.76313 Alpha virt. eigenvalues -- 1.76313 1.94176 1.94176 1.94176 2.00103 Alpha virt. eigenvalues -- 2.19672 2.19672 2.19672 2.19916 2.19916 Alpha virt. eigenvalues -- 2.19916 2.22075 2.22075 2.22075 2.34806 Alpha virt. eigenvalues -- 2.34806 2.34806 2.34820 2.34820 2.65996 Alpha virt. eigenvalues -- 2.69557 2.69557 2.69557 2.73690 2.73690 Alpha virt. eigenvalues -- 35.68609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 13.925754 0.219146 -0.000317 0.219146 -0.000317 0.219146 2 C 0.219146 4.878681 0.508347 -0.001184 -0.000814 -0.001184 3 O -0.000317 0.508347 7.708672 -0.000814 0.000002 -0.000814 4 C 0.219146 -0.001184 -0.000814 4.878681 0.508347 -0.001184 5 O -0.000317 -0.000814 0.000002 0.508347 7.708672 -0.000814 6 C 0.219146 -0.001184 -0.000814 -0.001184 -0.000814 4.878681 7 O -0.000317 -0.000814 0.000002 -0.000814 0.000002 0.508347 8 C 0.219146 -0.018136 0.000021 -0.001184 -0.000814 -0.001184 9 O -0.000317 0.000021 0.000000 -0.000814 0.000002 -0.000814 10 C 0.219146 -0.001184 -0.000814 -0.001184 -0.000814 -0.018136 11 O -0.000317 -0.000814 0.000002 -0.000814 0.000002 0.000021 12 C 0.219146 -0.001184 -0.000814 -0.018136 0.000021 -0.001184 13 O -0.000317 -0.000814 0.000002 0.000021 0.000000 -0.000814 7 8 9 10 11 12 1 Mn -0.000317 0.219146 -0.000317 0.219146 -0.000317 0.219146 2 C -0.000814 -0.018136 0.000021 -0.001184 -0.000814 -0.001184 3 O 0.000002 0.000021 0.000000 -0.000814 0.000002 -0.000814 4 C -0.000814 -0.001184 -0.000814 -0.001184 -0.000814 -0.018136 5 O 0.000002 -0.000814 0.000002 -0.000814 0.000002 0.000021 6 C 0.508347 -0.001184 -0.000814 -0.018136 0.000021 -0.001184 7 O 7.708672 -0.000814 0.000002 0.000021 0.000000 -0.000814 8 C -0.000814 4.878681 0.508347 -0.001184 -0.000814 -0.001184 9 O 0.000002 0.508347 7.708672 -0.000814 0.000002 -0.000814 10 C 0.000021 -0.001184 -0.000814 4.878681 0.508347 -0.001184 11 O 0.000000 -0.000814 0.000002 0.508347 7.708672 -0.000814 12 C -0.000814 -0.001184 -0.000814 -0.001184 -0.000814 4.878681 13 O 0.000002 -0.000814 0.000002 -0.000814 0.000002 0.508347 13 1 Mn -0.000317 2 C -0.000814 3 O 0.000002 4 C 0.000021 5 O 0.000000 6 C -0.000814 7 O 0.000002 8 C -0.000814 9 O 0.000002 10 C -0.000814 11 O 0.000002 12 C 0.508347 13 O 7.708672 Mulliken charges: 1 1 Mn -0.238726 2 C 0.419931 3 O -0.213477 4 C 0.419931 5 O -0.213477 6 C 0.419931 7 O -0.213477 8 C 0.419931 9 O -0.213477 10 C 0.419931 11 O -0.213477 12 C 0.419931 13 O -0.213477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.238726 2 C 0.419931 3 O -0.213477 4 C 0.419931 5 O -0.213477 6 C 0.419931 7 O -0.213477 8 C 0.419931 9 O -0.213477 10 C 0.419931 11 O -0.213477 12 C 0.419931 13 O -0.213477 Electronic spatial extent (au): = 2464.5992 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= -71.3174 YY= -71.3174 ZZ= -71.3174 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= -960.5920 YYYY= -960.5920 ZZZZ= -960.5920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.9196 XXZZ= -308.9196 YYZZ= -308.9196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.714193196490D+02 E-N=-3.350559105062D+03 KE= 7.264963916398D+02 Symmetry AG KE= 3.187465668706D+02 Symmetry B1G KE= 1.690168982570D+01 Symmetry B2G KE= 1.690168982570D+01 Symmetry B3G KE= 1.690168982570D+01 Symmetry AU KE= 3.846774003618D-33 Symmetry B1U KE= 1.190149184307D+02 Symmetry B2U KE= 1.190149184307D+02 Symmetry B3U KE= 1.190149184307D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6585. 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 0.235882674 3 8 0.000000000 0.000000000 -0.247783479 4 6 0.000000000 0.235882676 0.000000000 5 8 0.000000000 -0.247783480 0.000000000 6 6 0.235882674 0.000000000 0.000000000 7 8 -0.247783479 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.235882674 9 8 0.000000000 0.000000000 0.247783479 10 6 -0.235882674 0.000000000 0.000000000 11 8 0.247783479 0.000000000 0.000000000 12 6 0.000000000 -0.235882676 0.000000000 13 8 0.000000000 0.247783480 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.247783480 RMS 0.134185457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.247783480 RMS 0.085933659 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09774 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 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-3.72865612D-01 EMin= 2.75002694D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04616208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.97D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66607 -0.01190 0.00000 -0.01082 -0.01082 3.65525 R2 3.66607 -0.01190 0.00000 -0.01082 -0.01082 3.65525 R3 3.66607 -0.01190 0.00000 -0.01082 -0.01082 3.65525 R4 3.66607 -0.01190 0.00000 -0.01082 -0.01082 3.65525 R5 3.66607 -0.01190 0.00000 -0.01082 -0.01082 3.65525 R6 3.66607 -0.01190 0.00000 -0.01082 -0.01082 3.65525 R7 2.49444 -0.24778 0.00000 -0.12200 -0.12200 2.37244 R8 2.49444 -0.24778 0.00000 -0.12200 -0.12200 2.37244 R9 2.49444 -0.24778 0.00000 -0.12200 -0.12200 2.37244 R10 2.49444 -0.24778 0.00000 -0.12200 -0.12200 2.37244 R11 2.49444 -0.24778 0.00000 -0.12200 -0.12200 2.37244 R12 2.49444 -0.24778 0.00000 -0.12200 -0.12200 2.37244 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 0.247783 0.000450 NO RMS Force 0.085934 0.000300 NO Maximum Displacement 0.132818 0.001800 NO RMS Displacement 0.046162 0.001200 NO Predicted change in Energy=-1.544342D-01 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 1.934273 3 8 0 0.000000 0.000000 3.189716 4 6 0 0.000000 1.934273 0.000000 5 8 0 0.000000 3.189716 0.000000 6 6 0 1.934273 0.000000 0.000000 7 8 0 3.189716 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.934273 9 8 0 0.000000 0.000000 -3.189716 10 6 0 -1.934273 0.000000 0.000000 11 8 0 -3.189716 0.000000 0.000000 12 6 0 0.000000 -1.934273 0.000000 13 8 0 0.000000 -3.189716 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.934273 0.000000 3 O 3.189716 1.255443 0.000000 4 C 1.934273 2.735475 3.730375 0.000000 5 O 3.189716 3.730375 4.510939 1.255443 0.000000 6 C 1.934273 2.735475 3.730375 2.735475 3.730375 7 O 3.189716 3.730375 4.510939 3.730375 4.510939 8 C 1.934273 3.868546 5.123988 2.735475 3.730375 9 O 3.189716 5.123988 6.379431 3.730375 4.510939 10 C 1.934273 2.735475 3.730375 2.735475 3.730375 11 O 3.189716 3.730375 4.510939 3.730375 4.510939 12 C 1.934273 2.735475 3.730375 3.868546 5.123988 13 O 3.189716 3.730375 4.510939 5.123988 6.379431 6 7 8 9 10 6 C 0.000000 7 O 1.255443 0.000000 8 C 2.735475 3.730375 0.000000 9 O 3.730375 4.510939 1.255443 0.000000 10 C 3.868546 5.123988 2.735475 3.730375 0.000000 11 O 5.123988 6.379431 3.730375 4.510939 1.255443 12 C 2.735475 3.730375 2.735475 3.730375 2.735475 13 O 3.730375 4.510939 3.730375 4.510939 3.730375 11 12 13 11 O 0.000000 12 C 3.730375 0.000000 13 O 4.510939 1.255443 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 1.934273 3 8 0 0.000000 0.000000 3.189716 4 6 0 0.000000 1.934273 0.000000 5 8 0 0.000000 3.189716 0.000000 6 6 0 1.934273 0.000000 0.000000 7 8 0 3.189716 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.934273 9 8 0 0.000000 0.000000 -3.189716 10 6 0 -1.934273 0.000000 0.000000 11 8 0 -3.189716 0.000000 0.000000 12 6 0 0.000000 -1.934273 0.000000 13 8 0 0.000000 -3.189716 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6084981 0.6084981 0.6084981 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 786.1010345662 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6690. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 8.68D-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]+_op_freq_JH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T1U) ExpMin= 2.10D-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) = -783.559162195 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0771 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6690. 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 0.189153753 3 8 0.000000000 0.000000000 -0.198532380 4 6 0.000000000 0.189153753 0.000000000 5 8 0.000000000 -0.198532380 0.000000000 6 6 0.189153753 0.000000000 0.000000000 7 8 -0.198532380 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.189153753 9 8 0.000000000 0.000000000 0.198532380 10 6 -0.189153753 0.000000000 0.000000000 11 8 0.198532380 0.000000000 0.000000000 12 6 0.000000000 -0.189153753 0.000000000 13 8 0.000000000 0.198532380 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.198532380 RMS 0.107556245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.198532380 RMS 0.068850328 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-01 DEPred=-1.54D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.581 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.93693. Iteration 1 RMS(Cart)= 0.07688759 RMS(Int)= 0.01257366 Iteration 2 RMS(Cart)= 0.01257366 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.36D-16 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65525 -0.00938 -0.02096 0.00000 -0.02096 3.63428 R2 3.65525 -0.00938 -0.02096 0.00000 -0.02096 3.63428 R3 3.65525 -0.00938 -0.02096 0.00000 -0.02096 3.63428 R4 3.65525 -0.00938 -0.02096 0.00000 -0.02096 3.63428 R5 3.65525 -0.00938 -0.02096 0.00000 -0.02096 3.63428 R6 3.65525 -0.00938 -0.02096 0.00000 -0.02096 3.63428 R7 2.37244 -0.19853 -0.23630 0.00000 -0.23630 2.13615 R8 2.37244 -0.19853 -0.23630 0.00000 -0.23630 2.13615 R9 2.37244 -0.19853 -0.23630 0.00000 -0.23630 2.13615 R10 2.37244 -0.19853 -0.23630 0.00000 -0.23630 2.13615 R11 2.37244 -0.19853 -0.23630 0.00000 -0.23630 2.13615 R12 2.37244 -0.19853 -0.23630 0.00000 -0.23630 2.13615 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 0.198532 0.000450 NO RMS Force 0.068850 0.000300 NO Maximum Displacement 0.257260 0.001800 NO RMS Displacement 0.089413 0.001200 NO Predicted change in Energy=-2.147226D-01 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 1.923180 3 8 0 0.000000 0.000000 3.053579 4 6 0 0.000000 1.923180 0.000000 5 8 0 0.000000 3.053579 0.000000 6 6 0 1.923180 0.000000 0.000000 7 8 0 3.053579 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.923180 9 8 0 0.000000 0.000000 -3.053579 10 6 0 -1.923180 0.000000 0.000000 11 8 0 -3.053579 0.000000 0.000000 12 6 0 0.000000 -1.923180 0.000000 13 8 0 0.000000 -3.053579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.923180 0.000000 3 O 3.053579 1.130400 0.000000 4 C 1.923180 2.719787 3.608735 0.000000 5 O 3.053579 3.608735 4.318413 1.130400 0.000000 6 C 1.923180 2.719787 3.608735 2.719787 3.608735 7 O 3.053579 3.608735 4.318413 3.608735 4.318413 8 C 1.923180 3.846359 4.976759 2.719787 3.608735 9 O 3.053579 4.976759 6.107159 3.608735 4.318413 10 C 1.923180 2.719787 3.608735 2.719787 3.608735 11 O 3.053579 3.608735 4.318413 3.608735 4.318413 12 C 1.923180 2.719787 3.608735 3.846359 4.976759 13 O 3.053579 3.608735 4.318413 4.976759 6.107159 6 7 8 9 10 6 C 0.000000 7 O 1.130400 0.000000 8 C 2.719787 3.608735 0.000000 9 O 3.608735 4.318413 1.130400 0.000000 10 C 3.846359 4.976759 2.719787 3.608735 0.000000 11 O 4.976759 6.107159 3.608735 4.318413 1.130400 12 C 2.719787 3.608735 2.719787 3.608735 2.719787 13 O 3.608735 4.318413 3.608735 4.318413 3.608735 11 12 13 11 O 0.000000 12 C 3.608735 0.000000 13 O 4.318413 1.130400 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 1.923180 3 8 0 0.000000 0.000000 3.053579 4 6 0 0.000000 1.923180 0.000000 5 8 0 0.000000 3.053579 0.000000 6 6 0 1.923180 0.000000 0.000000 7 8 0 3.053579 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.923180 9 8 0 0.000000 0.000000 -3.053579 10 6 0 -1.923180 0.000000 0.000000 11 8 0 -3.053579 0.000000 0.000000 12 6 0 0.000000 -1.923180 0.000000 13 8 0 0.000000 -3.053579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6528582 0.6528582 0.6528582 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 817.3890902892 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\jh3817\Course work\YEAR 2 Labs\MO Labs\[Mn(CO)6]+_op_freq_JH.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (A1G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (A2G) (A1G) (A1G) (EG) (EG) (A1G) (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. SCF Done: E(RB3LYP) = -783.714393880 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.016391074 3 8 0.000000000 0.000000000 0.012942426 4 6 0.000000000 -0.016391074 0.000000000 5 8 0.000000000 0.012942426 0.000000000 6 6 -0.016391074 0.000000000 0.000000000 7 8 0.012942426 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.016391074 9 8 0.000000000 0.000000000 -0.012942426 10 6 0.016391074 0.000000000 0.000000000 11 8 -0.012942426 0.000000000 0.000000000 12 6 0.000000000 0.016391074 0.000000000 13 8 0.000000000 -0.012942426 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016391074 RMS 0.008191681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012942426 RMS 0.004639822 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.14141 0.14141 0.16428 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16449 Eigenvalues --- 0.19480 0.22054 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.89417 RFO step: Lambda=-5.96470573D-04 EMin= 2.75002694D-02 Quartic linear search produced a step of -0.04058. Iteration 1 RMS(Cart)= 0.00942065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63428 -0.00345 0.00085 -0.02452 -0.02367 3.61061 R2 3.63428 -0.00345 0.00085 -0.02452 -0.02367 3.61061 R3 3.63428 -0.00345 0.00085 -0.02452 -0.02367 3.61061 R4 3.63428 -0.00345 0.00085 -0.02452 -0.02367 3.61061 R5 3.63428 -0.00345 0.00085 -0.02452 -0.02367 3.61061 R6 3.63428 -0.00345 0.00085 -0.02452 -0.02367 3.61061 R7 2.13615 0.01294 0.00959 0.00069 0.01028 2.14642 R8 2.13615 0.01294 0.00959 0.00069 0.01028 2.14642 R9 2.13615 0.01294 0.00959 0.00069 0.01028 2.14642 R10 2.13615 0.01294 0.00959 0.00069 0.01028 2.14642 R11 2.13615 0.01294 0.00959 0.00069 0.01028 2.14642 R12 2.13615 0.01294 0.00959 0.00069 0.01028 2.14642 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 0.012942 0.000450 NO RMS Force 0.004640 0.000300 NO Maximum Displacement 0.023669 0.001800 NO RMS Displacement 0.009421 0.001200 NO Predicted change in Energy=-7.431255D-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 1.910655 3 8 0 0.000000 0.000000 3.046492 4 6 0 0.000000 1.910655 0.000000 5 8 0 0.000000 3.046492 0.000000 6 6 0 1.910655 0.000000 0.000000 7 8 0 3.046492 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.910655 9 8 0 0.000000 0.000000 -3.046492 10 6 0 -1.910655 0.000000 0.000000 11 8 0 -3.046492 0.000000 0.000000 12 6 0 0.000000 -1.910655 0.000000 13 8 0 0.000000 -3.046492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.910655 0.000000 3 O 3.046492 1.135838 0.000000 4 C 1.910655 2.702074 3.596070 0.000000 5 O 3.046492 3.596070 4.308391 1.135838 0.000000 6 C 1.910655 2.702074 3.596070 2.702074 3.596070 7 O 3.046492 3.596070 4.308391 3.596070 4.308391 8 C 1.910655 3.821309 4.957147 2.702074 3.596070 9 O 3.046492 4.957147 6.092985 3.596070 4.308391 10 C 1.910655 2.702074 3.596070 2.702074 3.596070 11 O 3.046492 3.596070 4.308391 3.596070 4.308391 12 C 1.910655 2.702074 3.596070 3.821309 4.957147 13 O 3.046492 3.596070 4.308391 4.957147 6.092985 6 7 8 9 10 6 C 0.000000 7 O 1.135838 0.000000 8 C 2.702074 3.596070 0.000000 9 O 3.596070 4.308391 1.135838 0.000000 10 C 3.821309 4.957147 2.702074 3.596070 0.000000 11 O 4.957147 6.092985 3.596070 4.308391 1.135838 12 C 2.702074 3.596070 2.702074 3.596070 2.702074 13 O 3.596070 4.308391 3.596070 4.308391 3.596070 11 12 13 11 O 0.000000 12 C 3.596070 0.000000 13 O 4.308391 1.135838 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 1.910655 3 8 0 0.000000 0.000000 3.046492 4 6 0 0.000000 1.910655 0.000000 5 8 0 0.000000 3.046492 0.000000 6 6 0 1.910655 0.000000 0.000000 7 8 0 3.046492 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.910655 9 8 0 0.000000 0.000000 -3.046492 10 6 0 -1.910655 0.000000 0.000000 11 8 0 -3.046492 0.000000 0.000000 12 6 0 0.000000 -1.910655 0.000000 13 8 0 0.000000 -3.046492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6571630 0.6571630 0.6571630 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 819.6300150464 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= 7.24D-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]+_op_freq_JH.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) = -783.715075749 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 -0.000357327 3 8 0.000000000 0.000000000 -0.000305641 4 6 0.000000000 -0.000357327 0.000000000 5 8 0.000000000 -0.000305641 0.000000000 6 6 -0.000357327 0.000000000 0.000000000 7 8 -0.000305641 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000357327 9 8 0.000000000 0.000000000 0.000305641 10 6 0.000357327 0.000000000 0.000000000 11 8 0.000305641 0.000000000 0.000000000 12 6 0.000000000 0.000357327 0.000000000 13 8 0.000000000 0.000305641 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357327 RMS 0.000184432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662967 RMS 0.000252889 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 Update second derivatives using D2CorX and points 2 3 4 DE= -6.82D-04 DEPred=-7.43D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 8.4853D-01 1.8962D-01 Trust test= 9.18D-01 RLast= 6.32D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.12199 0.14141 0.14141 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16428 Eigenvalues --- 0.19480 0.22054 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 1.31249 RFO step: Lambda=-1.71800502D-05 EMin= 2.75002694D-02 Quartic linear search produced a step of 0.06200. Iteration 1 RMS(Cart)= 0.00269673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.90D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61061 -0.00066 -0.00147 -0.00394 -0.00541 3.60521 R2 3.61061 -0.00066 -0.00147 -0.00394 -0.00541 3.60521 R3 3.61061 -0.00066 -0.00147 -0.00394 -0.00541 3.60521 R4 3.61061 -0.00066 -0.00147 -0.00394 -0.00541 3.60521 R5 3.61061 -0.00066 -0.00147 -0.00394 -0.00541 3.60521 R6 3.61061 -0.00066 -0.00147 -0.00394 -0.00541 3.60521 R7 2.14642 -0.00031 0.00064 -0.00083 -0.00019 2.14623 R8 2.14642 -0.00031 0.00064 -0.00083 -0.00019 2.14623 R9 2.14642 -0.00031 0.00064 -0.00083 -0.00019 2.14623 R10 2.14642 -0.00031 0.00064 -0.00083 -0.00019 2.14623 R11 2.14642 -0.00031 0.00064 -0.00083 -0.00019 2.14623 R12 2.14642 -0.00031 0.00064 -0.00083 -0.00019 2.14623 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 0.000663 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-1.094531D-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 1.907793 3 8 0 0.000000 0.000000 3.043529 4 6 0 0.000000 1.907793 0.000000 5 8 0 0.000000 3.043529 0.000000 6 6 0 1.907793 0.000000 0.000000 7 8 0 3.043529 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.907793 9 8 0 0.000000 0.000000 -3.043529 10 6 0 -1.907793 0.000000 0.000000 11 8 0 -3.043529 0.000000 0.000000 12 6 0 0.000000 -1.907793 0.000000 13 8 0 0.000000 -3.043529 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.907793 0.000000 3 O 3.043529 1.135737 0.000000 4 C 1.907793 2.698026 3.592039 0.000000 5 O 3.043529 3.592039 4.304200 1.135737 0.000000 6 C 1.907793 2.698026 3.592039 2.698026 3.592039 7 O 3.043529 3.592039 4.304200 3.592039 4.304200 8 C 1.907793 3.815585 4.951322 2.698026 3.592039 9 O 3.043529 4.951322 6.087058 3.592039 4.304200 10 C 1.907793 2.698026 3.592039 2.698026 3.592039 11 O 3.043529 3.592039 4.304200 3.592039 4.304200 12 C 1.907793 2.698026 3.592039 3.815585 4.951322 13 O 3.043529 3.592039 4.304200 4.951322 6.087058 6 7 8 9 10 6 C 0.000000 7 O 1.135737 0.000000 8 C 2.698026 3.592039 0.000000 9 O 3.592039 4.304200 1.135737 0.000000 10 C 3.815585 4.951322 2.698026 3.592039 0.000000 11 O 4.951322 6.087058 3.592039 4.304200 1.135737 12 C 2.698026 3.592039 2.698026 3.592039 2.698026 13 O 3.592039 4.304200 3.592039 4.304200 3.592039 11 12 13 11 O 0.000000 12 C 3.592039 0.000000 13 O 4.304200 1.135737 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 1.907793 3 8 0 0.000000 0.000000 3.043529 4 6 0 0.000000 1.907793 0.000000 5 8 0 0.000000 3.043529 0.000000 6 6 0 1.907793 0.000000 0.000000 7 8 0 3.043529 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.907793 9 8 0 0.000000 0.000000 -3.043529 10 6 0 -1.907793 0.000000 0.000000 11 8 0 -3.043529 0.000000 0.000000 12 6 0 0.000000 -1.907793 0.000000 13 8 0 0.000000 -3.043529 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6586010 0.6586010 0.6586010 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 820.4719199489 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= 7.21D-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]+_op_freq_JH.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) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (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) 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) = -783.715085812 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0729 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 0.000012377 3 8 0.000000000 0.000000000 0.000041910 4 6 0.000000000 0.000012377 0.000000000 5 8 0.000000000 0.000041910 0.000000000 6 6 0.000012377 0.000000000 0.000000000 7 8 0.000041910 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.000012377 9 8 0.000000000 0.000000000 -0.000041910 10 6 -0.000012377 0.000000000 0.000000000 11 8 -0.000041910 0.000000000 0.000000000 12 6 0.000000000 -0.000012377 0.000000000 13 8 0.000000000 -0.000041910 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041910 RMS 0.000017140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054287 RMS 0.000023758 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.01D-05 DEPred=-1.09D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 8.4853D-01 3.9766D-02 Trust test= 9.19D-01 RLast= 1.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.09774 0.10521 0.10521 Eigenvalues --- 0.11657 0.11753 0.13152 0.14141 0.14141 Eigenvalues --- 0.16428 0.16428 0.16428 0.16428 0.16428 Eigenvalues --- 0.19480 0.22054 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 1.23749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.72880184D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92356 0.07644 Iteration 1 RMS(Cart)= 0.00020632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.58D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60521 0.00005 0.00041 -0.00001 0.00041 3.60561 R2 3.60521 0.00005 0.00041 -0.00001 0.00041 3.60561 R3 3.60521 0.00005 0.00041 -0.00001 0.00041 3.60561 R4 3.60521 0.00005 0.00041 -0.00001 0.00041 3.60561 R5 3.60521 0.00005 0.00041 -0.00001 0.00041 3.60561 R6 3.60521 0.00005 0.00041 -0.00001 0.00041 3.60561 R7 2.14623 0.00004 0.00001 0.00001 0.00003 2.14626 R8 2.14623 0.00004 0.00001 0.00001 0.00003 2.14626 R9 2.14623 0.00004 0.00001 0.00001 0.00003 2.14626 R10 2.14623 0.00004 0.00001 0.00001 0.00003 2.14626 R11 2.14623 0.00004 0.00001 0.00001 0.00003 2.14626 R12 2.14623 0.00004 0.00001 0.00001 0.00003 2.14626 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-6.975568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9078 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.9078 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.9078 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.9078 -DE/DX = 0.0001 ! ! R5 R(1,10) 1.9078 -DE/DX = 0.0001 ! ! R6 R(1,12) 1.9078 -DE/DX = 0.0001 ! ! R7 R(2,3) 1.1357 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1357 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1357 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1357 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1357 -DE/DX = 0.0 ! ! R12 R(12,13) 1.1357 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,10) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,12) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,10,4) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,12,6) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) 90.0 -DE/DX = 0.0 ! ! D6 D(4,1,10,8) 90.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,8) -90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.907793 3 8 0 0.000000 0.000000 3.043529 4 6 0 0.000000 1.907793 0.000000 5 8 0 0.000000 3.043529 0.000000 6 6 0 1.907793 0.000000 0.000000 7 8 0 3.043529 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.907793 9 8 0 0.000000 0.000000 -3.043529 10 6 0 -1.907793 0.000000 0.000000 11 8 0 -3.043529 0.000000 0.000000 12 6 0 0.000000 -1.907793 0.000000 13 8 0 0.000000 -3.043529 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.907793 0.000000 3 O 3.043529 1.135737 0.000000 4 C 1.907793 2.698026 3.592039 0.000000 5 O 3.043529 3.592039 4.304200 1.135737 0.000000 6 C 1.907793 2.698026 3.592039 2.698026 3.592039 7 O 3.043529 3.592039 4.304200 3.592039 4.304200 8 C 1.907793 3.815585 4.951322 2.698026 3.592039 9 O 3.043529 4.951322 6.087058 3.592039 4.304200 10 C 1.907793 2.698026 3.592039 2.698026 3.592039 11 O 3.043529 3.592039 4.304200 3.592039 4.304200 12 C 1.907793 2.698026 3.592039 3.815585 4.951322 13 O 3.043529 3.592039 4.304200 4.951322 6.087058 6 7 8 9 10 6 C 0.000000 7 O 1.135737 0.000000 8 C 2.698026 3.592039 0.000000 9 O 3.592039 4.304200 1.135737 0.000000 10 C 3.815585 4.951322 2.698026 3.592039 0.000000 11 O 4.951322 6.087058 3.592039 4.304200 1.135737 12 C 2.698026 3.592039 2.698026 3.592039 2.698026 13 O 3.592039 4.304200 3.592039 4.304200 3.592039 11 12 13 11 O 0.000000 12 C 3.592039 0.000000 13 O 4.304200 1.135737 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 1.907793 3 8 0 0.000000 0.000000 3.043529 4 6 0 0.000000 1.907793 0.000000 5 8 0 0.000000 3.043529 0.000000 6 6 0 1.907793 0.000000 0.000000 7 8 0 3.043529 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.907793 9 8 0 0.000000 0.000000 -3.043529 10 6 0 -1.907793 0.000000 0.000000 11 8 0 -3.043529 0.000000 0.000000 12 6 0 0.000000 -1.907793 0.000000 13 8 0 0.000000 -3.043529 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6586010 0.6586010 0.6586010 ********************************************************************** 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 -- -19.43954 -19.43954 -19.43947 -19.43947 -19.43947 Alpha occ. eigenvalues -- -19.43944 -10.51088 -10.51088 -10.51087 -10.51087 Alpha occ. eigenvalues -- -10.51087 -10.51083 -3.37945 -2.30302 -2.30302 Alpha occ. eigenvalues -- -2.30302 -1.34562 -1.34462 -1.34462 -1.34462 Alpha occ. eigenvalues -- -1.34426 -1.34426 -0.81180 -0.75638 -0.75638 Alpha occ. eigenvalues -- -0.75638 -0.75151 -0.75151 -0.69531 -0.67136 Alpha occ. eigenvalues -- -0.67136 -0.67136 -0.66952 -0.66952 -0.66952 Alpha occ. eigenvalues -- -0.65107 -0.65107 -0.65107 -0.64542 -0.64542 Alpha occ. eigenvalues -- -0.64424 -0.64424 -0.64424 -0.60999 -0.60999 Alpha occ. eigenvalues -- -0.60999 -0.47692 -0.47692 -0.47692 Alpha virt. eigenvalues -- -0.23069 -0.23069 -0.23069 -0.22283 -0.22283 Alpha virt. eigenvalues -- -0.22283 -0.20921 -0.20921 -0.20921 -0.20291 Alpha virt. eigenvalues -- -0.20291 -0.15894 -0.15894 -0.15894 -0.12678 Alpha virt. eigenvalues -- -0.10501 -0.10501 -0.10501 0.06311 0.06311 Alpha virt. eigenvalues -- 0.06311 0.16322 0.16322 0.18305 0.24596 Alpha virt. eigenvalues -- 0.24596 0.24596 0.27838 0.27838 0.27838 Alpha virt. eigenvalues -- 0.40342 0.40342 0.40342 0.46499 0.47104 Alpha virt. eigenvalues -- 0.47104 0.50195 0.50195 0.50195 0.51433 Alpha virt. eigenvalues -- 0.51433 0.51433 0.54540 0.54540 0.54540 Alpha virt. eigenvalues -- 0.62901 0.62914 0.62914 0.62914 0.64276 Alpha virt. eigenvalues -- 0.64276 0.70006 0.70006 0.70006 0.76459 Alpha virt. eigenvalues -- 0.79452 0.79452 0.79452 0.81316 0.81316 Alpha virt. eigenvalues -- 0.81316 0.83713 0.83713 0.86500 0.86500 Alpha virt. eigenvalues -- 0.86500 0.92641 0.92641 0.92641 0.96209 Alpha virt. eigenvalues -- 0.96209 0.96209 1.27105 1.27105 1.27618 Alpha virt. eigenvalues -- 1.27681 1.28411 1.28411 1.28519 1.28519 Alpha virt. eigenvalues -- 1.28519 1.29223 1.32237 1.32237 1.32237 Alpha virt. eigenvalues -- 1.32768 1.32768 1.32768 1.36592 1.36592 Alpha virt. eigenvalues -- 1.36592 1.39007 1.39007 1.40750 1.40750 Alpha virt. eigenvalues -- 1.40750 1.59634 1.59634 1.59634 1.62224 Alpha virt. eigenvalues -- 1.62224 1.62224 1.62932 1.62932 1.74759 Alpha virt. eigenvalues -- 1.75454 1.75454 1.76285 1.77637 1.77637 Alpha virt. eigenvalues -- 1.77637 1.77921 1.77921 1.77921 1.87234 Alpha virt. eigenvalues -- 1.87234 2.24829 2.24829 2.24829 2.32702 Alpha virt. eigenvalues -- 2.40457 2.40457 2.40457 2.41655 2.41655 Alpha virt. eigenvalues -- 2.41655 2.43441 2.43441 2.43441 2.55414 Alpha virt. eigenvalues -- 2.55414 2.55414 2.67138 2.67138 2.84912 Alpha virt. eigenvalues -- 2.87408 2.87408 2.87408 2.92699 2.92699 Alpha virt. eigenvalues -- 43.25487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 13.998734 0.247455 0.009255 0.247455 0.009255 0.247455 2 C 0.247455 4.726215 0.656544 -0.003487 -0.001142 -0.003487 3 O 0.009255 0.656544 7.490923 -0.001142 0.000012 -0.001142 4 C 0.247455 -0.003487 -0.001142 4.726215 0.656544 -0.003487 5 O 0.009255 -0.001142 0.000012 0.656544 7.490923 -0.001142 6 C 0.247455 -0.003487 -0.001142 -0.003487 -0.001142 4.726215 7 O 0.009255 -0.001142 0.000012 -0.001142 0.000012 0.656544 8 C 0.247455 -0.020413 0.000009 -0.003487 -0.001142 -0.003487 9 O 0.009255 0.000009 0.000000 -0.001142 0.000012 -0.001142 10 C 0.247455 -0.003487 -0.001142 -0.003487 -0.001142 -0.020413 11 O 0.009255 -0.001142 0.000012 -0.001142 0.000012 0.000009 12 C 0.247455 -0.003487 -0.001142 -0.020413 0.000009 -0.003487 13 O 0.009255 -0.001142 0.000012 0.000009 0.000000 -0.001142 7 8 9 10 11 12 1 Mn 0.009255 0.247455 0.009255 0.247455 0.009255 0.247455 2 C -0.001142 -0.020413 0.000009 -0.003487 -0.001142 -0.003487 3 O 0.000012 0.000009 0.000000 -0.001142 0.000012 -0.001142 4 C -0.001142 -0.003487 -0.001142 -0.003487 -0.001142 -0.020413 5 O 0.000012 -0.001142 0.000012 -0.001142 0.000012 0.000009 6 C 0.656544 -0.003487 -0.001142 -0.020413 0.000009 -0.003487 7 O 7.490923 -0.001142 0.000012 0.000009 0.000000 -0.001142 8 C -0.001142 4.726215 0.656544 -0.003487 -0.001142 -0.003487 9 O 0.000012 0.656544 7.490923 -0.001142 0.000012 -0.001142 10 C 0.000009 -0.003487 -0.001142 4.726215 0.656544 -0.003487 11 O 0.000000 -0.001142 0.000012 0.656544 7.490923 -0.001142 12 C -0.001142 -0.003487 -0.001142 -0.003487 -0.001142 4.726215 13 O 0.000012 -0.001142 0.000012 -0.001142 0.000012 0.656544 13 1 Mn 0.009255 2 C -0.001142 3 O 0.000012 4 C 0.000009 5 O 0.000000 6 C -0.001142 7 O 0.000012 8 C -0.001142 9 O 0.000012 10 C -0.001142 11 O 0.000012 12 C 0.656544 13 O 7.490923 Mulliken charges: 1 1 Mn -0.538989 2 C 0.408708 3 O -0.152210 4 C 0.408708 5 O -0.152210 6 C 0.408708 7 O -0.152210 8 C 0.408708 9 O -0.152210 10 C 0.408708 11 O -0.152210 12 C 0.408708 13 O -0.152210 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.538989 2 C 0.408708 3 O -0.152210 4 C 0.408708 5 O -0.152210 6 C 0.408708 7 O -0.152210 8 C 0.408708 9 O -0.152210 10 C 0.408708 11 O -0.152210 12 C 0.408708 13 O -0.152210 Electronic spatial extent (au): = 2205.6515 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= -67.2284 YY= -67.2284 ZZ= -67.2284 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= -832.2680 YYYY= -832.2680 ZZZZ= -832.2680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -266.6568 XXZZ= -266.6568 YYZZ= -266.6568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.204719199489D+02 E-N=-3.452190675773D+03 KE= 7.304309092390D+02 Symmetry AG KE= 3.203773320498D+02 Symmetry B1G KE= 1.699838904521D+01 Symmetry B2G KE= 1.699838904521D+01 Symmetry B3G KE= 1.699838904521D+01 Symmetry AU KE= 6.706992308503D-33 Symmetry B1U KE= 1.196861366845D+02 Symmetry B2U KE= 1.196861366845D+02 Symmetry B3U KE= 1.196861366845D+02 1|1| IMPERIAL COLLEGE-SKCH-135-048|FOpt|RB3LYP|Gen|C6Mn1O6(1+)|JH3817| 22-May-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfin put||[Mn(CO)6]+ op and freq||1,1|Mn,0.,0.,0.|C,0.,0.,1.9077926997|O,0. ,0.,3.0435292325|C,0.,1.9077926997,0.|O,0.,3.0435292325,0.|C,1.9077926 997,0.,0.|O,3.0435292325,0.,0.|C,0.,0.,-1.9077926997|O,0.,0.,-3.043529 2325|C,-1.9077926997,0.,0.|O,-3.0435292325,0.,0.|C,0.,-1.9077926997,0. |O,0.,-3.0435292325,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-783.7 150858|RMSD=2.408e-009|RMSF=1.714e-005|Dipole=0.,0.,0.|Quadrupole=0.,0 .,0.,0.,0.,0.|PG=OH [O(Mn1),3C4(O1C1.C1O1)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 21:24:09 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\[Mn(CO)6]+_op_freq_JH.chk" ---------------------- [Mn(CO)6]+ op and freq ---------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. Mn,0,0.,0.,0. C,0,0.,0.,1.9077926997 O,0,0.,0.,3.0435292325 C,0,0.,1.9077926997,0. O,0,0.,3.0435292325,0. C,0,1.9077926997,0.,0. O,0,3.0435292325,0.,0. C,0,0.,0.,-1.9077926997 O,0,0.,0.,-3.0435292325 C,0,-1.9077926997,0.,0. O,0,-3.0435292325,0.,0. C,0,0.,-1.9077926997,0. O,0,0.,-3.0435292325,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.9078 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.9078 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.9078 calculate D2E/DX2 analytically ! ! R5 R(1,10) 1.9078 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.9078 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.1357 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1357 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1357 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1357 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1357 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.1357 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.0 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 90.0 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 90.0 calculate D2E/DX2 analytically ! ! A9 A(6,1,12) 90.0 calculate D2E/DX2 analytically ! ! A10 A(8,1,10) 90.0 calculate D2E/DX2 analytically ! ! A11 A(8,1,12) 90.0 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,8,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(4,1,12,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(6,1,10,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,3,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,4,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,6,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,8,9,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,12,13,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(4,1,12,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(6,1,10,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,4,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,6,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,8,9,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,10,11,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,12,13,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,4) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,10,4) 90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,12,6) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,10) 90.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,6) 90.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,10,8) 90.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,12,8) -90.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,12,10) -90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.907793 3 8 0 0.000000 0.000000 3.043529 4 6 0 0.000000 1.907793 0.000000 5 8 0 0.000000 3.043529 0.000000 6 6 0 1.907793 0.000000 0.000000 7 8 0 3.043529 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.907793 9 8 0 0.000000 0.000000 -3.043529 10 6 0 -1.907793 0.000000 0.000000 11 8 0 -3.043529 0.000000 0.000000 12 6 0 0.000000 -1.907793 0.000000 13 8 0 0.000000 -3.043529 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 C 1.907793 0.000000 3 O 3.043529 1.135737 0.000000 4 C 1.907793 2.698026 3.592039 0.000000 5 O 3.043529 3.592039 4.304200 1.135737 0.000000 6 C 1.907793 2.698026 3.592039 2.698026 3.592039 7 O 3.043529 3.592039 4.304200 3.592039 4.304200 8 C 1.907793 3.815585 4.951322 2.698026 3.592039 9 O 3.043529 4.951322 6.087058 3.592039 4.304200 10 C 1.907793 2.698026 3.592039 2.698026 3.592039 11 O 3.043529 3.592039 4.304200 3.592039 4.304200 12 C 1.907793 2.698026 3.592039 3.815585 4.951322 13 O 3.043529 3.592039 4.304200 4.951322 6.087058 6 7 8 9 10 6 C 0.000000 7 O 1.135737 0.000000 8 C 2.698026 3.592039 0.000000 9 O 3.592039 4.304200 1.135737 0.000000 10 C 3.815585 4.951322 2.698026 3.592039 0.000000 11 O 4.951322 6.087058 3.592039 4.304200 1.135737 12 C 2.698026 3.592039 2.698026 3.592039 2.698026 13 O 3.592039 4.304200 3.592039 4.304200 3.592039 11 12 13 11 O 0.000000 12 C 3.592039 0.000000 13 O 4.304200 1.135737 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 1.907793 3 8 0 0.000000 0.000000 3.043529 4 6 0 0.000000 1.907793 0.000000 5 8 0 0.000000 3.043529 0.000000 6 6 0 1.907793 0.000000 0.000000 7 8 0 3.043529 0.000000 0.000000 8 6 0 0.000000 0.000000 -1.907793 9 8 0 0.000000 0.000000 -3.043529 10 6 0 -1.907793 0.000000 0.000000 11 8 0 -3.043529 0.000000 0.000000 12 6 0 0.000000 -1.907793 0.000000 13 8 0 0.000000 -3.043529 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6586010 0.6586010 0.6586010 Basis read from chk: "\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Lab s\[Mn(CO)6]+_op_freq_JH.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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 820.4719199489 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= 7.21D-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]+_op_freq_JH.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) (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) 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) = -783.715085812 A.U. after 1 cycles NFock= 1 Conv=0.98D-09 -V/T= 2.0729 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.11751245D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 1.11D+02 4.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 2.31D+01 9.08D-01. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 2.00D+00 4.57D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 2.21D-01 1.25D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 2.24D-02 4.75D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 7.77D-04 1.45D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 3.42D-05 1.85D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 7.89D-07 1.98D-04. 10 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 3.15D-09 8.03D-06. 3 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 7.96D-12 5.58D-07. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 5.52D-14 5.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 111 with 12 vectors. Isotropic polarizability for W= 0.000000 92.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (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 -- -19.43954 -19.43954 -19.43947 -19.43947 -19.43947 Alpha occ. eigenvalues -- -19.43944 -10.51088 -10.51088 -10.51087 -10.51087 Alpha occ. eigenvalues -- -10.51087 -10.51083 -3.37945 -2.30302 -2.30302 Alpha occ. eigenvalues -- -2.30302 -1.34562 -1.34462 -1.34462 -1.34462 Alpha occ. eigenvalues -- -1.34426 -1.34426 -0.81180 -0.75638 -0.75638 Alpha occ. eigenvalues -- -0.75638 -0.75151 -0.75151 -0.69531 -0.67136 Alpha occ. eigenvalues -- -0.67136 -0.67136 -0.66952 -0.66952 -0.66952 Alpha occ. eigenvalues -- -0.65107 -0.65107 -0.65107 -0.64542 -0.64542 Alpha occ. eigenvalues -- -0.64424 -0.64424 -0.64424 -0.60999 -0.60999 Alpha occ. eigenvalues -- -0.60999 -0.47692 -0.47692 -0.47692 Alpha virt. eigenvalues -- -0.23069 -0.23069 -0.23069 -0.22283 -0.22283 Alpha virt. eigenvalues -- -0.22283 -0.20921 -0.20921 -0.20921 -0.20291 Alpha virt. eigenvalues -- -0.20291 -0.15894 -0.15894 -0.15894 -0.12678 Alpha virt. eigenvalues -- -0.10501 -0.10501 -0.10501 0.06311 0.06311 Alpha virt. eigenvalues -- 0.06311 0.16322 0.16322 0.18305 0.24596 Alpha virt. eigenvalues -- 0.24596 0.24596 0.27838 0.27838 0.27838 Alpha virt. eigenvalues -- 0.40342 0.40342 0.40342 0.46499 0.47104 Alpha virt. eigenvalues -- 0.47104 0.50195 0.50195 0.50195 0.51433 Alpha virt. eigenvalues -- 0.51433 0.51433 0.54540 0.54540 0.54540 Alpha virt. eigenvalues -- 0.62901 0.62914 0.62914 0.62914 0.64276 Alpha virt. eigenvalues -- 0.64276 0.70006 0.70006 0.70006 0.76459 Alpha virt. eigenvalues -- 0.79452 0.79452 0.79452 0.81316 0.81316 Alpha virt. eigenvalues -- 0.81316 0.83713 0.83713 0.86500 0.86500 Alpha virt. eigenvalues -- 0.86500 0.92641 0.92641 0.92641 0.96209 Alpha virt. eigenvalues -- 0.96209 0.96209 1.27105 1.27105 1.27618 Alpha virt. eigenvalues -- 1.27681 1.28411 1.28411 1.28519 1.28519 Alpha virt. eigenvalues -- 1.28519 1.29223 1.32237 1.32237 1.32237 Alpha virt. eigenvalues -- 1.32768 1.32768 1.32768 1.36592 1.36592 Alpha virt. eigenvalues -- 1.36592 1.39007 1.39007 1.40750 1.40750 Alpha virt. eigenvalues -- 1.40750 1.59634 1.59634 1.59634 1.62224 Alpha virt. eigenvalues -- 1.62224 1.62224 1.62932 1.62932 1.74759 Alpha virt. eigenvalues -- 1.75454 1.75454 1.76285 1.77637 1.77637 Alpha virt. eigenvalues -- 1.77637 1.77921 1.77921 1.77921 1.87234 Alpha virt. eigenvalues -- 1.87234 2.24829 2.24829 2.24829 2.32702 Alpha virt. eigenvalues -- 2.40457 2.40457 2.40457 2.41655 2.41655 Alpha virt. eigenvalues -- 2.41655 2.43441 2.43441 2.43441 2.55414 Alpha virt. eigenvalues -- 2.55414 2.55414 2.67138 2.67138 2.84912 Alpha virt. eigenvalues -- 2.87408 2.87408 2.87408 2.92699 2.92699 Alpha virt. eigenvalues -- 43.25487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mn 13.998733 0.247455 0.009255 0.247455 0.009255 0.247455 2 C 0.247455 4.726215 0.656544 -0.003487 -0.001142 -0.003487 3 O 0.009255 0.656544 7.490923 -0.001142 0.000012 -0.001142 4 C 0.247455 -0.003487 -0.001142 4.726215 0.656544 -0.003487 5 O 0.009255 -0.001142 0.000012 0.656544 7.490923 -0.001142 6 C 0.247455 -0.003487 -0.001142 -0.003487 -0.001142 4.726215 7 O 0.009255 -0.001142 0.000012 -0.001142 0.000012 0.656544 8 C 0.247455 -0.020413 0.000009 -0.003487 -0.001142 -0.003487 9 O 0.009255 0.000009 0.000000 -0.001142 0.000012 -0.001142 10 C 0.247455 -0.003487 -0.001142 -0.003487 -0.001142 -0.020413 11 O 0.009255 -0.001142 0.000012 -0.001142 0.000012 0.000009 12 C 0.247455 -0.003487 -0.001142 -0.020413 0.000009 -0.003487 13 O 0.009255 -0.001142 0.000012 0.000009 0.000000 -0.001142 7 8 9 10 11 12 1 Mn 0.009255 0.247455 0.009255 0.247455 0.009255 0.247455 2 C -0.001142 -0.020413 0.000009 -0.003487 -0.001142 -0.003487 3 O 0.000012 0.000009 0.000000 -0.001142 0.000012 -0.001142 4 C -0.001142 -0.003487 -0.001142 -0.003487 -0.001142 -0.020413 5 O 0.000012 -0.001142 0.000012 -0.001142 0.000012 0.000009 6 C 0.656544 -0.003487 -0.001142 -0.020413 0.000009 -0.003487 7 O 7.490923 -0.001142 0.000012 0.000009 0.000000 -0.001142 8 C -0.001142 4.726215 0.656544 -0.003487 -0.001142 -0.003487 9 O 0.000012 0.656544 7.490923 -0.001142 0.000012 -0.001142 10 C 0.000009 -0.003487 -0.001142 4.726215 0.656544 -0.003487 11 O 0.000000 -0.001142 0.000012 0.656544 7.490923 -0.001142 12 C -0.001142 -0.003487 -0.001142 -0.003487 -0.001142 4.726215 13 O 0.000012 -0.001142 0.000012 -0.001142 0.000012 0.656544 13 1 Mn 0.009255 2 C -0.001142 3 O 0.000012 4 C 0.000009 5 O 0.000000 6 C -0.001142 7 O 0.000012 8 C -0.001142 9 O 0.000012 10 C -0.001142 11 O 0.000012 12 C 0.656544 13 O 7.490923 Mulliken charges: 1 1 Mn -0.538989 2 C 0.408708 3 O -0.152210 4 C 0.408708 5 O -0.152210 6 C 0.408708 7 O -0.152210 8 C 0.408708 9 O -0.152210 10 C 0.408708 11 O -0.152210 12 C 0.408708 13 O -0.152210 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn -0.538989 2 C 0.408708 3 O -0.152210 4 C 0.408708 5 O -0.152210 6 C 0.408708 7 O -0.152210 8 C 0.408708 9 O -0.152210 10 C 0.408708 11 O -0.152210 12 C 0.408708 13 O -0.152210 APT charges: 1 1 Mn -2.047730 2 C 1.012225 3 O -0.504270 4 C 1.012225 5 O -0.504270 6 C 1.012225 7 O -0.504270 8 C 1.012225 9 O -0.504270 10 C 1.012225 11 O -0.504270 12 C 1.012225 13 O -0.504270 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn -2.047730 2 C 1.012225 3 O -0.504270 4 C 1.012225 5 O -0.504270 6 C 1.012225 7 O -0.504270 8 C 1.012225 9 O -0.504270 10 C 1.012225 11 O -0.504270 12 C 1.012225 13 O -0.504270 Electronic spatial extent (au): = 2205.6515 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= -67.2284 YY= -67.2284 ZZ= -67.2284 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= -832.2680 YYYY= -832.2680 ZZZZ= -832.2680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -266.6568 XXZZ= -266.6568 YYZZ= -266.6568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.204719199489D+02 E-N=-3.452190671334D+03 KE= 7.304309085779D+02 Symmetry AG KE= 3.203773320084D+02 Symmetry B1G KE= 1.699838862718D+01 Symmetry B2G KE= 1.699838862718D+01 Symmetry B3G KE= 1.699838862718D+01 Symmetry AU KE= 6.723344062093D-33 Symmetry B1U KE= 1.196861368960D+02 Symmetry B2U KE= 1.196861368960D+02 Symmetry B3U KE= 1.196861368960D+02 Exact polarizability: 92.946 0.000 92.946 0.000 0.000 92.946 Approx polarizability: 161.400 0.000 161.400 0.000 0.000 161.400 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1522 LenP2D= 6858. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0006 0.0009 4.7607 4.7607 4.7607 Low frequencies --- 76.3202 76.3202 76.3202 Diagonal vibrational polarizability: 21.8965379 21.8965380 21.8965379 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 T2U T2U T2U Frequencies -- 76.3202 76.3202 76.3202 Red. masses -- 15.4269 15.4269 15.4269 Frc consts -- 0.0529 0.0529 0.0529 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 0.19 0.00 0.00 0.00 0.00 0.19 0.00 0.00 3 8 0.00 0.46 0.00 0.00 0.00 0.00 0.46 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.19 -0.19 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.46 -0.46 0.00 0.00 6 6 0.00 -0.19 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 7 8 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 8 6 0.00 0.19 0.00 0.00 0.00 0.00 0.19 0.00 0.00 9 8 0.00 0.46 0.00 0.00 0.00 0.00 0.46 0.00 0.00 10 6 0.00 -0.19 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 11 8 0.00 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.19 -0.19 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.46 -0.46 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 99.9194 99.9194 99.9194 Red. masses -- 15.5919 15.5919 15.5919 Frc consts -- 0.0917 0.0917 0.0917 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 0.16 0.00 0.00 0.00 0.00 0.16 0.00 0.00 3 8 0.00 0.47 0.00 0.00 -0.01 0.00 0.47 0.00 0.00 4 6 0.00 0.00 0.16 0.16 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.47 0.47 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.16 7 8 0.00 0.01 0.00 0.00 0.47 0.00 0.00 0.00 0.47 8 6 0.00 -0.16 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 9 8 0.00 -0.47 0.00 0.00 0.01 0.00 -0.47 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.16 11 8 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 0.00 -0.47 12 6 0.00 0.00 -0.16 -0.16 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 -0.47 -0.47 0.00 0.01 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 118.0109 118.0109 118.0109 Red. masses -- 17.3821 17.3821 17.3821 Frc consts -- 0.1426 0.1426 0.1426 IR Inten -- 0.9971 0.9971 0.9971 Atom AN X Y Z X Y Z X Y Z 1 25 -0.22 0.00 -0.01 -0.01 0.00 0.22 0.00 0.22 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 0.00 3 8 0.41 0.00 -0.01 0.01 0.00 0.26 0.00 -0.41 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 8 0.41 0.00 0.01 0.01 0.00 -0.41 0.00 0.26 0.00 6 6 -0.26 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 -0.26 0.00 0.01 -0.01 0.00 -0.41 0.00 -0.41 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 0.00 9 8 0.41 0.00 -0.01 0.01 0.00 0.26 0.00 -0.41 0.00 10 6 -0.26 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 -0.26 0.00 0.01 -0.01 0.00 -0.41 0.00 -0.41 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 13 8 0.41 0.00 0.01 0.01 0.00 -0.41 0.00 0.26 0.00 10 11 12 T1G T1G T1G Frequencies -- 346.6959 346.6959 346.6959 Red. masses -- 12.7235 12.7235 12.7235 Frc consts -- 0.9011 0.9011 0.9011 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 0.30 0.00 -0.45 0.00 0.00 0.00 -0.34 0.00 3 8 0.00 -0.14 0.00 0.21 0.00 0.00 0.00 0.16 0.00 4 6 0.34 0.00 -0.30 0.00 0.00 0.00 0.30 0.00 0.34 5 8 -0.16 0.00 0.14 0.00 0.00 0.00 -0.14 0.00 -0.16 6 6 0.00 -0.34 0.00 0.00 0.00 0.45 0.00 -0.30 0.00 7 8 0.00 0.16 0.00 0.00 0.00 -0.21 0.00 0.14 0.00 8 6 0.00 -0.30 0.00 0.45 0.00 0.00 0.00 0.34 0.00 9 8 0.00 0.14 0.00 -0.21 0.00 0.00 0.00 -0.16 0.00 10 6 0.00 0.34 0.00 0.00 0.00 -0.45 0.00 0.30 0.00 11 8 0.00 -0.16 0.00 0.00 0.00 0.21 0.00 -0.14 0.00 12 6 -0.34 0.00 0.30 0.00 0.00 0.00 -0.30 0.00 -0.34 13 8 0.16 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 0.16 13 14 15 A1G EG EG Frequencies -- 351.3682 356.7756 356.7756 Red. masses -- 14.0873 14.0603 14.0603 Frc consts -- 1.0247 1.0545 1.0545 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 0.28 0.00 0.00 -0.34 0.00 0.00 -0.22 3 8 0.00 0.00 0.30 0.00 0.00 -0.35 0.00 0.00 -0.23 4 6 0.00 0.28 0.00 0.00 0.36 0.00 0.00 -0.18 0.00 5 8 0.00 0.30 0.00 0.00 0.37 0.00 0.00 -0.19 0.00 6 6 0.28 0.00 0.00 -0.02 0.00 0.00 0.40 0.00 0.00 7 8 0.30 0.00 0.00 -0.02 0.00 0.00 0.41 0.00 0.00 8 6 0.00 0.00 -0.28 0.00 0.00 0.34 0.00 0.00 0.22 9 8 0.00 0.00 -0.30 0.00 0.00 0.35 0.00 0.00 0.23 10 6 -0.28 0.00 0.00 0.02 0.00 0.00 -0.40 0.00 0.00 11 8 -0.30 0.00 0.00 0.02 0.00 0.00 -0.41 0.00 0.00 12 6 0.00 -0.28 0.00 0.00 -0.36 0.00 0.00 0.18 0.00 13 8 0.00 -0.30 0.00 0.00 -0.37 0.00 0.00 0.19 0.00 16 17 18 T1U T1U T1U Frequencies -- 388.3864 388.3864 388.3865 Red. masses -- 16.9736 16.9736 16.9736 Frc consts -- 1.5085 1.5085 1.5085 IR Inten -- 28.4120 28.4120 28.4120 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.29 0.00 0.01 0.00 0.29 0.29 0.00 -0.01 2 6 0.00 0.25 -0.01 0.01 0.00 -0.40 0.25 0.00 0.02 3 8 0.00 -0.08 -0.01 0.00 0.00 -0.40 -0.08 0.00 0.02 4 6 0.00 -0.40 0.00 0.01 0.01 0.25 0.25 0.00 -0.01 5 8 0.00 -0.40 0.00 0.00 0.01 -0.08 -0.08 0.00 0.00 6 6 0.00 0.25 0.00 -0.02 0.00 0.25 -0.40 0.00 -0.01 7 8 0.00 -0.08 0.00 -0.02 0.00 -0.08 -0.40 0.00 0.00 8 6 0.00 0.25 -0.01 0.01 0.00 -0.40 0.25 0.00 0.02 9 8 0.00 -0.08 -0.01 0.00 0.00 -0.40 -0.08 0.00 0.02 10 6 0.00 0.25 0.00 -0.02 0.00 0.25 -0.40 0.00 -0.01 11 8 0.00 -0.08 0.00 -0.02 0.00 -0.08 -0.40 0.00 0.00 12 6 0.00 -0.40 0.00 0.01 0.01 0.25 0.25 0.00 -0.01 13 8 0.00 -0.40 0.00 0.00 0.01 -0.08 -0.08 0.00 0.00 19 20 21 T2U T2U T2U Frequencies -- 518.0088 518.0088 518.0088 Red. masses -- 12.3409 12.3409 12.3409 Frc consts -- 1.9511 1.9511 1.9511 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 0.48 0.00 0.00 0.03 0.00 0.00 0.00 0.48 0.00 3 8 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 0.00 4 6 -0.48 0.00 0.03 -0.03 0.00 -0.48 0.00 0.00 0.00 5 8 0.15 0.00 -0.01 0.01 0.00 0.15 0.00 0.00 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.48 0.00 -0.48 0.00 7 8 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.15 0.00 8 6 0.48 0.00 0.00 0.03 0.00 0.00 0.00 0.48 0.00 9 8 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 -0.15 0.00 10 6 0.00 0.00 -0.03 0.00 0.00 0.48 0.00 -0.48 0.00 11 8 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.15 0.00 12 6 -0.48 0.00 0.03 -0.03 0.00 -0.48 0.00 0.00 0.00 13 8 0.15 0.00 -0.01 0.01 0.00 0.15 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 539.6564 539.6564 539.6564 Red. masses -- 12.2373 12.2373 12.2373 Frc consts -- 2.0998 2.0998 2.0998 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 0.48 0.00 0.00 0.00 0.05 0.00 0.00 0.48 0.00 3 8 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 4 6 0.00 0.00 0.00 0.48 0.00 0.05 -0.05 0.00 0.48 5 8 0.00 0.00 0.00 -0.12 0.00 -0.01 0.01 0.00 -0.12 6 6 0.00 0.00 0.48 0.00 0.48 0.00 0.00 -0.05 0.00 7 8 0.00 0.00 -0.12 0.00 -0.12 0.00 0.00 0.01 0.00 8 6 -0.48 0.00 0.00 0.00 -0.05 0.00 0.00 -0.48 0.00 9 8 0.12 0.00 0.00 0.00 0.01 0.00 0.00 0.12 0.00 10 6 0.00 0.00 -0.48 0.00 -0.48 0.00 0.00 0.05 0.00 11 8 0.00 0.00 0.12 0.00 0.12 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 -0.48 0.00 -0.05 0.05 0.00 -0.48 13 8 0.00 0.00 0.00 0.12 0.00 0.01 -0.01 0.00 0.12 25 26 27 T1U T1U T1U Frequencies -- 653.3970 653.3970 653.3970 Red. masses -- 16.4903 16.4903 16.4903 Frc consts -- 4.1479 4.1479 4.1479 IR Inten -- 158.7523 158.7523 158.7523 Atom AN X Y Z X Y Z X Y Z 1 25 0.31 0.00 0.00 0.00 0.00 0.31 0.00 0.31 0.00 2 6 -0.46 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.46 0.00 3 8 0.12 0.00 0.00 0.00 0.00 -0.05 0.00 0.12 0.00 4 6 -0.46 0.00 0.01 -0.01 0.00 -0.46 0.00 -0.05 0.00 5 8 0.12 0.00 0.00 0.00 0.00 0.12 0.00 -0.05 0.00 6 6 -0.05 0.00 0.01 0.00 0.00 -0.46 0.00 -0.46 0.00 7 8 -0.05 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 8 6 -0.46 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.46 0.00 9 8 0.12 0.00 0.00 0.00 0.00 -0.05 0.00 0.12 0.00 10 6 -0.05 0.00 0.01 0.00 0.00 -0.46 0.00 -0.46 0.00 11 8 -0.05 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 12 6 -0.46 0.00 0.01 -0.01 0.00 -0.46 0.00 -0.05 0.00 13 8 0.12 0.00 0.00 0.00 0.00 0.12 0.00 -0.05 0.00 28 29 30 T1U T1U T1U Frequencies -- 2198.9934 2198.9934 2198.9934 Red. masses -- 13.4225 13.4225 13.4225 Frc consts -- 38.2412 38.2412 38.2412 IR Inten -- 879.4155 879.4155 879.4155 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 0.41 0.00 0.00 0.00 0.00 0.00 0.39 3 8 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 -0.29 4 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 6 6 -0.39 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 7 8 0.29 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 8 6 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.39 9 8 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 -0.29 10 6 -0.39 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 11 8 0.29 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 2212.7364 2212.7364 2264.8626 Red. masses -- 13.3814 13.3814 13.3570 Frc consts -- 38.6020 38.6020 40.3684 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 0.33 0.00 0.00 0.33 0.00 0.00 -0.33 3 8 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.24 4 6 0.00 -0.45 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 5 8 0.00 0.33 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 6 6 0.12 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 7 8 -0.09 0.00 0.00 0.33 0.00 0.00 0.24 0.00 0.00 8 6 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 0.33 9 8 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 -0.24 10 6 -0.12 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 11 8 0.09 0.00 0.00 -0.33 0.00 0.00 -0.24 0.00 0.00 12 6 0.00 0.45 0.00 0.00 -0.12 0.00 0.00 0.33 0.00 13 8 0.00 -0.33 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 222.90753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2740.265092740.265092740.26509 X 0.99748 0.00000 0.07089 Y -0.07089 0.00000 0.99748 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03161 0.03161 0.03161 Rotational constants (GHZ): 0.65860 0.65860 0.65860 Zero-point vibrational energy 135019.0 (Joules/Mol) 32.27032 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.81 109.81 109.81 143.76 143.76 (Kelvin) 143.76 169.79 169.79 169.79 498.82 498.82 498.82 505.54 513.32 513.32 558.80 558.80 558.80 745.30 745.30 745.30 776.44 776.44 776.44 940.09 940.09 940.09 3163.86 3163.86 3163.86 3183.63 3183.63 3258.63 Zero-point correction= 0.051426 (Hartree/Particle) Thermal correction to Energy= 0.065655 Thermal correction to Enthalpy= 0.066599 Thermal correction to Gibbs Free Energy= 0.012650 Sum of electronic and zero-point Energies= -783.663660 Sum of electronic and thermal Energies= -783.649431 Sum of electronic and thermal Enthalpies= -783.648486 Sum of electronic and thermal Free Energies= -783.702435 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.199 47.345 113.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.107 Rotational 0.889 2.981 25.083 Vibrational 39.422 41.383 46.355 Vibration 1 0.599 1.965 3.983 Vibration 2 0.599 1.965 3.983 Vibration 3 0.599 1.965 3.983 Vibration 4 0.604 1.949 3.456 Vibration 5 0.604 1.949 3.456 Vibration 6 0.604 1.949 3.456 Vibration 7 0.608 1.934 3.133 Vibration 8 0.608 1.934 3.133 Vibration 9 0.608 1.934 3.133 Vibration 10 0.725 1.582 1.181 Vibration 11 0.725 1.582 1.181 Vibration 12 0.725 1.582 1.181 Vibration 13 0.728 1.572 1.160 Vibration 14 0.732 1.561 1.136 Vibration 15 0.732 1.561 1.136 Vibration 16 0.757 1.495 1.006 Vibration 17 0.757 1.495 1.006 Vibration 18 0.757 1.495 1.006 Vibration 19 0.873 1.210 0.615 Vibration 20 0.873 1.210 0.615 Vibration 21 0.873 1.210 0.615 Vibration 22 0.895 1.162 0.566 Vibration 23 0.895 1.162 0.566 Vibration 24 0.895 1.162 0.566 Q Log10(Q) Ln(Q) Total Bot 0.151777D-05 -5.818793 -13.398267 Total V=0 0.684684D+18 17.835490 41.067734 Vib (Bot) 0.171491D-18 -18.765760 -43.209759 Vib (Bot) 1 0.269992D+01 0.431351 0.993222 Vib (Bot) 2 0.269992D+01 0.431351 0.993222 Vib (Bot) 3 0.269992D+01 0.431351 0.993222 Vib (Bot) 4 0.205396D+01 0.312593 0.719772 Vib (Bot) 5 0.205396D+01 0.312593 0.719772 Vib (Bot) 6 0.205396D+01 0.312593 0.719772 Vib (Bot) 7 0.173247D+01 0.238667 0.549551 Vib (Bot) 8 0.173247D+01 0.238667 0.549551 Vib (Bot) 9 0.173247D+01 0.238667 0.549551 Vib (Bot) 10 0.533303D+00 -0.273026 -0.628666 Vib (Bot) 11 0.533303D+00 -0.273026 -0.628666 Vib (Bot) 12 0.533303D+00 -0.273026 -0.628666 Vib (Bot) 13 0.524622D+00 -0.280153 -0.645077 Vib (Bot) 14 0.514842D+00 -0.288326 -0.663896 Vib (Bot) 15 0.514842D+00 -0.288326 -0.663896 Vib (Bot) 16 0.462782D+00 -0.334624 -0.770500 Vib (Bot) 17 0.462782D+00 -0.334624 -0.770500 Vib (Bot) 18 0.462782D+00 -0.334624 -0.770500 Vib (Bot) 19 0.312173D+00 -0.505605 -1.164198 Vib (Bot) 20 0.312173D+00 -0.505605 -1.164198 Vib (Bot) 21 0.312173D+00 -0.505605 -1.164198 Vib (Bot) 22 0.293680D+00 -0.532125 -1.225263 Vib (Bot) 23 0.293680D+00 -0.532125 -1.225263 Vib (Bot) 24 0.293680D+00 -0.532125 -1.225263 Vib (V=0) 0.773613D+05 4.888524 11.256242 Vib (V=0) 1 0.324583D+01 0.511325 1.177370 Vib (V=0) 2 0.324583D+01 0.511325 1.177370 Vib (V=0) 3 0.324583D+01 0.511325 1.177370 Vib (V=0) 4 0.261395D+01 0.417297 0.960861 Vib (V=0) 5 0.261395D+01 0.417297 0.960861 Vib (V=0) 6 0.261395D+01 0.417297 0.960861 Vib (V=0) 7 0.230318D+01 0.362328 0.834292 Vib (V=0) 8 0.230318D+01 0.362328 0.834292 Vib (V=0) 9 0.230318D+01 0.362328 0.834292 Vib (V=0) 10 0.123103D+01 0.090270 0.207855 Vib (V=0) 11 0.123103D+01 0.090270 0.207855 Vib (V=0) 12 0.123103D+01 0.090270 0.207855 Vib (V=0) 13 0.122473D+01 0.088039 0.202717 Vib (V=0) 14 0.121768D+01 0.085533 0.196946 Vib (V=0) 15 0.121768D+01 0.085533 0.196946 Vib (V=0) 16 0.118130D+01 0.072359 0.166614 Vib (V=0) 17 0.118130D+01 0.072359 0.166614 Vib (V=0) 18 0.118130D+01 0.072359 0.166614 Vib (V=0) 19 0.108945D+01 0.037208 0.085674 Vib (V=0) 20 0.108945D+01 0.037208 0.085674 Vib (V=0) 21 0.108945D+01 0.037208 0.085674 Vib (V=0) 22 0.107987D+01 0.033371 0.076840 Vib (V=0) 23 0.107987D+01 0.033371 0.076840 Vib (V=0) 24 0.107987D+01 0.033371 0.076840 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130810D+09 8.116642 18.689260 Rotational 0.676588D+05 4.830324 11.122232 ***** 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 0.000012374 3 8 0.000000000 0.000000000 0.000041904 4 6 0.000000000 0.000012374 0.000000000 5 8 0.000000000 0.000041904 0.000000000 6 6 0.000012374 0.000000000 0.000000000 7 8 0.000041904 0.000000000 0.000000000 8 6 0.000000000 0.000000000 -0.000012374 9 8 0.000000000 0.000000000 -0.000041904 10 6 -0.000012374 0.000000000 0.000000000 11 8 -0.000041904 0.000000000 0.000000000 12 6 0.000000000 -0.000012374 0.000000000 13 8 0.000000000 -0.000041904 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041904 RMS 0.000017138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054278 RMS 0.000023754 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 --- 0.03655 0.03723 0.04143 0.04910 0.04976 Eigenvalues --- 0.05117 0.05406 0.05483 0.05593 0.06607 Eigenvalues --- 0.06918 0.07638 0.08614 0.08719 0.08773 Eigenvalues --- 0.09183 0.09994 0.10416 0.10687 0.11880 Eigenvalues --- 0.12194 0.13313 0.13474 0.13474 0.13909 Eigenvalues --- 0.14740 0.15306 1.27147 1.27147 1.27365 Eigenvalues --- 1.27365 1.27365 1.30756 Angle between quadratic step and forces= 33.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60521 0.00005 0.00000 0.00040 0.00040 3.60561 R2 3.60521 0.00005 0.00000 0.00040 0.00040 3.60561 R3 3.60521 0.00005 0.00000 0.00040 0.00040 3.60561 R4 3.60521 0.00005 0.00000 0.00040 0.00040 3.60561 R5 3.60521 0.00005 0.00000 0.00040 0.00040 3.60561 R6 3.60521 0.00005 0.00000 0.00040 0.00040 3.60561 R7 2.14623 0.00004 0.00000 0.00003 0.00003 2.14626 R8 2.14623 0.00004 0.00000 0.00003 0.00003 2.14626 R9 2.14623 0.00004 0.00000 0.00003 0.00003 2.14626 R10 2.14623 0.00004 0.00000 0.00003 0.00003 2.14626 R11 2.14623 0.00004 0.00000 0.00003 0.00003 2.14626 R12 2.14623 0.00004 0.00000 0.00003 0.00003 2.14626 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D7 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-6.900028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9078 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.9078 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.9078 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.9078 -DE/DX = 0.0001 ! ! R5 R(1,10) 1.9078 -DE/DX = 0.0001 ! ! R6 R(1,12) 1.9078 -DE/DX = 0.0001 ! ! R7 R(2,3) 1.1357 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1357 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1357 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1357 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1357 -DE/DX = 0.0 ! ! R12 R(12,13) 1.1357 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,10) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,12) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,10,4) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,12,6) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) 90.0 -DE/DX = 0.0 ! ! D6 D(4,1,10,8) 90.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,8) -90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|Gen|C6Mn1O6(1+)|JH3817| 22-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ ChkBas Freq||[Mn(CO)6]+ op and freq||1,1|Mn,0.,0.,0.|C,0.,0.,1.9077926 997|O,0.,0.,3.0435292325|C,0.,1.9077926997,0.|O,0.,3.0435292325,0.|C,1 .9077926997,0.,0.|O,3.0435292325,0.,0.|C,0.,0.,-1.9077926997|O,0.,0.,- 3.0435292325|C,-1.9077926997,0.,0.|O,-3.0435292325,0.,0.|C,0.,-1.90779 26997,0.|O,0.,-3.0435292325,0.||Version=EM64W-G09RevD.01|State=1-A1G|H F=-783.7150858|RMSD=9.750e-010|RMSF=1.714e-005|ZeroPoint=0.051426|Ther mal=0.0656553|Dipole=0.,0.,0.|DipoleDeriv=-2.0477296,0.,0.,0.,-2.04772 96,0.,0.,0.,-2.0477296,0.4676054,0.,0.,0.,0.4676054,0.,0.,0.,2.1014643 ,-0.1060931,0.,0.,0.,-0.1060931,0.,0.,0.,-1.3006242,0.4676054,0.,0.,0. ,2.1014643,0.,0.,0.,0.4676054,-0.1060931,0.,0.,0.,-1.3006242,0.,0.,0., -0.1060931,2.1014643,0.,0.,0.,0.4676054,0.,0.,0.,0.4676054,-1.3006242, 0.,0.,0.,-0.1060931,0.,0.,0.,-0.1060931,0.4676054,0.,0.,0.,0.4676054,0 .,0.,0.,2.1014643,-0.1060931,0.,0.,0.,-0.1060931,0.,0.,0.,-1.3006242,2 .1014643,0.,0.,0.,0.4676054,0.,0.,0.,0.4676054,-1.3006242,0.,0.,0.,-0. 1060931,0.,0.,0.,-0.1060931,0.4676054,0.,0.,0.,2.1014643,0.,0.,0.,0.46 76054,-0.1060931,0.,0.,0.,-1.3006242,0.,0.,0.,-0.1060931|Polar=92.9458 345,0.,92.9458345,0.,0.,92.9458345|PG=OH [O(Mn1),3C4(O1C1.C1O1)]|NImag =0||0.38156581,0.,0.38156581,0.,0.,0.38156581,-0.07696853,0.,0.,0.1008 0041,0.,-0.07696853,0.,0.,0.10080041,0.,0.,-0.03970435,0.,0.,1.3172504 5,0.02204489,0.,0.,-0.03868172,0.,0.,0.01961878,0.,0.02204489,0.,0.,-0 .03868172,0.,0.,0.01961878,0.,0.,-0.04123126,0.,0.,-1.24060617,0.,0.,1 .27735037,-0.07696853,0.,0.,0.00534930,0.,0.,-0.00062250,0.,0.,0.10080 041,0.,-0.03970435,0.,0.,-0.00405459,0.01272971,0.,0.00147094,-0.00968 292,0.,1.31725045,0.,0.,-0.07696853,0.,0.02005384,-0.00405459,0.,-0.00 325263,0.00033123,0.,0.,0.10080041,0.02204489,0.,0.,-0.00062250,0.,0., 0.00009823,0.,0.,-0.03868172,0.,0.,0.01961878,0.,-0.04123126,0.,0.,0.0 0033123,-0.00968292,0.,-0.00041179,0.00619247,0.,-1.24060617,0.,0.,1.2 7735037,0.,0.,0.02204489,0.,-0.00325263,0.00147094,0.,0.00065884,-0.00 041179,0.,0.,-0.03868172,0.,0.,0.01961878,-0.03970435,0.,0.,-0.0040545 9,0.,0.01272971,0.00147094,0.,-0.00968292,-0.00405459,0.01272971,0.,0. 00147094,-0.00968292,0.,1.31725045,0.,-0.07696853,0.,0.,0.00534930,0., 0.,-0.00062250,0.,0.02005384,-0.00405459,0.,-0.00325263,0.00033123,0., 0.,0.10080041,0.,0.,-0.07696853,0.02005384,0.,-0.00405459,-0.00325263, 0.,0.00033123,0.,0.,0.00534930,0.,0.,-0.00062250,0.,0.,0.10080041,-0.0 4123126,0.,0.,0.00033123,0.,-0.00968292,-0.00041179,0.,0.00619247,0.00 033123,-0.00968292,0.,-0.00041179,0.00619247,0.,-1.24060617,0.,0.,1.27 735037,0.,0.02204489,0.,0.,-0.00062250,0.,0.,0.00009823,0.,-0.00325263 ,0.00147094,0.,0.00065884,-0.00041179,0.,0.,-0.03868172,0.,0.,0.019618 78,0.,0.,0.02204489,-0.00325263,0.,0.00147094,0.00065884,0.,-0.0004117 9,0.,0.,-0.00062250,0.,0.,0.00009823,0.,0.,-0.03868172,0.,0.,0.0196187 8,-0.07696853,0.,0.,0.01857062,0.,0.,-0.00572769,0.,0.,0.00534930,0.,0 .,-0.00062250,0.,0.,-0.00405459,0.,-0.02005384,0.00033123,0.,0.0032526 3,0.10080041,0.,-0.07696853,0.,0.,0.01857062,0.,0.,-0.00572769,0.,0.,- 0.00405459,-0.02005384,0.,0.00033123,0.00325263,0.,0.00534930,0.,0.,-0 .00062250,0.,0.,0.10080041,0.,0.,-0.03970435,0.,0.,-0.03658383,0.,0.,0 .00997848,0.,-0.01272971,-0.00405459,0.,0.00968292,0.00147094,-0.01272 971,0.,-0.00405459,0.00968292,0.,0.00147094,0.,0.,1.31725045,0.0220448 9,0.,0.,-0.00572769,0.,0.,0.00167596,0.,0.,-0.00062250,0.,0.,0.0000982 3,0.,0.,0.00147094,0.,0.00325263,-0.00041179,0.,-0.00065884,-0.0386817 2,0.,0.,0.01961878,0.,0.02204489,0.,0.,-0.00572769,0.,0.,0.00167596,0. ,0.,0.00147094,0.00325263,0.,-0.00041179,-0.00065884,0.,-0.00062250,0. 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7094,-0.00968292,0.01272971,-0.00405459,0.,-0.00968292,0.00147094,0.,0 .,1.31725045,0.,0.,-0.07696853,0.,-0.02005384,-0.00405459,0.,0.0032526 3,0.00033123,0.,0.,0.01857062,0.,0.,-0.00572769,0.,0.,0.00534930,0.,0. ,-0.00062250,0.,0.02005384,-0.00405459,0.,-0.00325263,0.00033123,0.,0. ,0.00534930,0.,0.,-0.00062250,0.,0.,0.10080041,0.02204489,0.,0.,-0.000 62250,0.,0.,0.00009823,0.,0.,-0.00572769,0.,0.,0.00167596,0.,0.,0.0014 7094,0.00325263,0.,-0.00041179,-0.00065884,0.,-0.00062250,0.,0.,0.0000 9823,0.,0.,0.00147094,-0.00325263,0.,-0.00041179,0.00065884,0.,-0.0386 8172,0.,0.,0.01961878,0.,-0.04123126,0.,0.,0.00033123,0.00968292,0.,-0 .00041179,-0.00619247,0.,0.00997848,0.,0.,-0.00516920,0.,0.00968292,0. 00033123,0.,-0.00619247,-0.00041179,0.,0.,0.00033123,-0.00968292,0.,-0 .00041179,0.00619247,-0.00968292,0.00033123,0.,0.00619247,-0.00041179, 0.,0.,-1.24060617,0.,0.,1.27735037,0.,0.,0.02204489,0.,0.00325263,0.00 147094,0.,-0.00065884,-0.00041179,0.,0.,-0.00572769,0.,0.,0.00167596,0 .,0.,-0.00062250,0.,0.,0.00009823,0.,-0.00325263,0.00147094,0.,0.00065 884,-0.00041179,0.,0.,-0.00062250,0.,0.,0.00009823,0.,0.,-0.03868172,0 .,0.,0.01961878||0.,0.,0.,0.,0.,-0.00001237,0.,0.,-0.00004190,0.,-0.00 001237,0.,0.,-0.00004190,0.,-0.00001237,0.,0.,-0.00004190,0.,0.,0.,0., 0.00001237,0.,0.,0.00004190,0.00001237,0.,0.,0.00004190,0.,0.,0.,0.000 01237,0.,0.,0.00004190,0.|||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 21:24:55 2019.