Entering Gaussian System, Link 0=g09 Initial command: /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe "/scr/82049.mgmt.skoltech.ru/MnO4-_molec_B3LYPp2p_nbo/Gau-14405.inp" -scrdir="/scr/82049.mgmt.skoltech.ru/MnO4-_molec_B3LYPp2p_nbo/" Entering Link 1 = /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe PID= 14408. 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: ES64L-G09RevD.01 24-Apr-2013 5-Oct-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=24GB %rwf=MnO4-_molec_B3LYPp2p_nbo.rwf ------------------------------------------------- #P B3LYP 6-31G* gfprint pop(NBO,SaveNBOs) Density ------------------------------------------------- 1/30=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 5 15:52:19 2016, MaxMem= 3221225472 cpu: 0.8 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l101.exe) Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Mn 0. 0. 0. O 0.92067 0.92067 0.92067 O -0.92067 -0.92067 0.92067 O -0.92067 0.92067 -0.92067 O 0.92067 -0.92067 -0.92067 NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 55 16 16 16 16 AtmWgt= 54.9380463 15.9949146 15.9949146 15.9949146 15.9949146 NucSpn= 5 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 33.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.4532000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 25.0000000 8.0000000 8.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 5 15:52:19 2016, MaxMem= 3221225472 cpu: 0.5 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 0.920665 0.920665 0.920665 3 8 0 -0.920665 -0.920665 0.920665 4 8 0 -0.920665 0.920665 -0.920665 5 8 0 0.920665 -0.920665 -0.920665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mn 0.000000 2 O 1.594639 0.000000 3 O 1.594639 2.604034 0.000000 4 O 1.594639 2.604034 2.604034 0.000000 5 O 1.594639 2.604034 2.604034 2.604034 0.000000 Stoichiometry MnO4(1-) Framework group TD[O(Mn),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 0.000000 0.000000 0.000000 2 8 0 0.920665 0.920665 0.920665 3 8 0 -0.920665 -0.920665 0.920665 4 8 0 -0.920665 0.920665 -0.920665 5 8 0 0.920665 -0.920665 -0.920665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6595290 4.6595290 4.6595290 Leave Link 202 at Wed Oct 5 15:52:19 2016, MaxMem= 3221225472 cpu: 0.2 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set (Overlap normalization): Atom Mn1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.5634714000D+05 0.1771579986D-02 0.8460943000D+04 0.1357080989D-01 0.1927325000D+04 0.6690604948D-01 0.5432343000D+03 0.2318540982D+00 0.1739905000D+03 0.4799045963D+00 0.5936005000D+02 0.3495736973D+00 Atom Mn1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 0.000000000000 0.1165412000D+04 0.2388751027D-02 0.3977317926D-02 0.2773276000D+03 0.3181708036D-01 0.3103111942D-01 0.8947278000D+02 0.1254670014D+00 0.1351893975D+00 0.3348256000D+02 -0.2955431033D-01 0.3457386935D+00 0.1354037000D+02 -0.6175160070D+00 0.4629204913D+00 0.5557972000D+01 -0.4544458051D+00 0.2090591961D+00 Atom Mn1 Shell 3 SP 6 bf 6 - 9 0.000000000000 0.000000000000 0.000000000000 0.4583532000D+02 -0.3665856137D-02 -0.6887577902D-02 0.1518777000D+02 0.7231971269D-01 -0.2846815959D-01 0.6500710000D+01 0.2544486095D+00 0.6031831914D-01 0.2751583000D+01 -0.2910380108D+00 0.3938960944D+00 0.1145404000D+01 -0.7359860274D+00 0.5013768928D+00 0.4536870000D+00 -0.1997617074D+00 0.1792263974D+00 Atom Mn1 Shell 4 SP 3 bf 10 - 13 0.000000000000 0.000000000000 0.000000000000 0.1757999000D+01 0.5628573186D-01 -0.5035023825D+00 0.6670220000D+00 0.2897491610D+00 0.2345010919D+00 0.1051290000D+00 -0.1140653240D+01 0.9141256682D+00 Atom Mn1 Shell 5 SP 1 bf 14 - 17 0.000000000000 0.000000000000 0.000000000000 0.3841800000D-01 0.1000000000D+01 0.1000000000D+01 Atom Mn1 Shell 6 D 3 bf 18 - 23 0.000000000000 0.000000000000 0.000000000000 0.2094355000D+02 0.8672702314D-01 0.5510486000D+01 0.3841883139D+00 0.1665038000D+01 0.7069071256D+00 Atom Mn1 Shell 7 D 1 bf 24 - 29 0.000000000000 0.000000000000 0.000000000000 0.4617330000D+00 0.1000000000D+01 Atom Mn1 Shell 8 F 1 bf 30 - 36 0.000000000000 0.000000000000 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 9 S 6 bf 37 - 37 1.739804710133 1.739804710133 1.739804710133 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 Atom O2 Shell 10 SP 3 bf 38 - 41 1.739804710133 1.739804710133 1.739804710133 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 Atom O2 Shell 11 SP 1 bf 42 - 45 1.739804710133 1.739804710133 1.739804710133 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 46 - 51 1.739804710133 1.739804710133 1.739804710133 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 13 S 6 bf 52 - 52 -1.739804710133 -1.739804710133 1.739804710133 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 Atom O3 Shell 14 SP 3 bf 53 - 56 -1.739804710133 -1.739804710133 1.739804710133 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 Atom O3 Shell 15 SP 1 bf 57 - 60 -1.739804710133 -1.739804710133 1.739804710133 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 16 D 1 bf 61 - 66 -1.739804710133 -1.739804710133 1.739804710133 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 17 S 6 bf 67 - 67 -1.739804710133 1.739804710133 -1.739804710133 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 Atom O4 Shell 18 SP 3 bf 68 - 71 -1.739804710133 1.739804710133 -1.739804710133 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 Atom O4 Shell 19 SP 1 bf 72 - 75 -1.739804710133 1.739804710133 -1.739804710133 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 20 D 1 bf 76 - 81 -1.739804710133 1.739804710133 -1.739804710133 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 21 S 6 bf 82 - 82 1.739804710133 -1.739804710133 -1.739804710133 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 Atom O5 Shell 22 SP 3 bf 83 - 86 1.739804710133 -1.739804710133 -1.739804710133 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 Atom O5 Shell 23 SP 1 bf 87 - 90 1.739804710133 -1.739804710133 -1.739804710133 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 24 D 1 bf 91 - 96 1.739804710133 -1.739804710133 -1.739804710133 0.8000000000D+00 0.1000000000D+01 There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 96 basis functions, 216 primitive gaussians, 99 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5125298021 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 5 NActive= 5 NUniq= 2 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. Leave Link 301 at Wed Oct 5 15:52:19 2016, MaxMem= 3221225472 cpu: 0.8 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 96 RedAO= T EigKep= 3.47D-03 NBF= 27 23 23 23 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 27 23 23 23 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 5 MxSgA2= 5. Leave Link 302 at Wed Oct 5 15:52:20 2016, MaxMem= 3221225472 cpu: 1.2 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 5 15:52:20 2016, MaxMem= 3221225472 cpu: 0.2 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l401.exe) ExpMin= 3.84D-02 ExpMax= 5.63D+04 ExpMxC= 8.46D+03 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. Harris En= -1452.37401439399 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Oct 5 15:52:20 2016, MaxMem= 3221225472 cpu: 1.4 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=13616441. IVT= 50321 IEndB= 50321 NGot= 3221225472 MDV= 3218450624 LenX= 3218450624 LenY= 3218440382 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -1449.63081558421 DIIS: error= 2.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1449.63081558421 IErMin= 1 ErrMin= 2.11D-01 ErrMax= 2.11D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D+00 BMatP= 3.34D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.807 Goal= None Shift= 0.000 GapD= -0.807 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=3.67D-02 MaxDP=1.03D+00 OVMax= 7.86D-01 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1450.64490787773 Delta-E= -1.014092293515 Rises=F Damp=T DIIS: error= 9.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1450.64490787773 IErMin= 2 ErrMin= 9.14D-02 ErrMax= 9.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-01 BMatP= 3.34D+00 IDIUse=3 WtCom= 8.64D-02 WtEn= 9.14D-01 Coeff-Com: -0.888D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.767D-01 0.108D+01 Gap= 0.000 Goal= None Shift= 0.000 RMSDP=2.37D-02 MaxDP=5.54D-01 DE=-1.01D+00 OVMax= 1.00D+00 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1439.73551898948 Delta-E= 10.909388888251 Rises=F Damp=F DIIS: error= 5.68D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1450.64490787773 IErMin= 2 ErrMin= 9.14D-02 ErrMax= 5.68D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D+01 BMatP= 7.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.702D+00 0.388D-01 0.259D+00 Coeff: 0.702D+00 0.388D-01 0.259D+00 Gap= 0.018 Goal= None Shift= 0.000 RMSDP=2.09D-02 MaxDP=4.06D-01 DE= 1.09D+01 OVMax= 4.34D-01 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1450.85665199715 Delta-E= -11.121133007676 Rises=F Damp=F DIIS: error= 2.31D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1450.85665199715 IErMin= 2 ErrMin= 9.14D-02 ErrMax= 2.31D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D+00 BMatP= 7.82D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.377D+00 0.105D-01 0.000D+00 0.613D+00 Coeff: 0.377D+00 0.105D-01 0.000D+00 0.613D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.84D-03 MaxDP=1.48D-01 DE=-1.11D+01 OVMax= 2.55D-01 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1451.72222877705 Delta-E= -0.865576779896 Rises=F Damp=F DIIS: error= 7.35D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1451.72222877705 IErMin= 5 ErrMin= 7.35D-02 ErrMax= 7.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-01 BMatP= 7.82D-01 IDIUse=3 WtCom= 2.65D-01 WtEn= 7.35D-01 Coeff-Com: -0.352D+00 0.587D+00-0.155D-01 0.145D+00 0.635D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.218D+00 0.782D+00 Coeff: -0.931D-01 0.155D+00-0.411D-02 0.199D+00 0.743D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.72D-03 MaxDP=8.70D-02 DE=-8.66D-01 OVMax= 1.46D-01 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1451.71160470330 Delta-E= 0.010624073747 Rises=F Damp=F DIIS: error= 8.83D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1451.72222877705 IErMin= 5 ErrMin= 7.35D-02 ErrMax= 8.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 2.21D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.512D+00 0.488D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.91D-03 MaxDP=4.56D-02 DE= 1.06D-02 OVMax= 7.21D-02 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1451.84057692992 Delta-E= -0.128972226616 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1451.84057692992 IErMin= 7 ErrMin= 2.28D-03 ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 2.21D-01 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.636D-02 0.816D-02 0.839D-04-0.319D-01 0.103D+00 0.152D+00 Coeff-Com: 0.775D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.622D-02 0.797D-02 0.820D-04-0.312D-01 0.101D+00 0.149D+00 Coeff: 0.780D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=2.38D-03 DE=-1.29D-01 OVMax= 2.40D-03 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -1451.84086956701 Delta-E= -0.000292637093 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1451.84086956701 IErMin= 8 ErrMin= 8.56D-04 ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 4.74D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 Coeff-Com: -0.300D-03 0.126D-02 0.377D-04-0.250D-02 0.397D-02 0.303D-03 Coeff-Com: 0.467D-01 0.951D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.297D-03 0.125D-02 0.374D-04-0.248D-02 0.393D-02 0.300D-03 Coeff: 0.463D-01 0.951D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=4.78D-04 DE=-2.93D-04 OVMax= 7.78D-04 Cycle 9 Pass 1 IDiag 1: E= -1451.84088325468 Delta-E= -0.000013687674 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1451.84088325468 IErMin= 9 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-08 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04-0.802D-04-0.544D-05 0.211D-03 0.668D-03-0.607D-03 Coeff-Com: -0.110D-01 0.106D+00 0.905D+00 Coeff: -0.324D-04-0.802D-04-0.544D-05 0.211D-03 0.668D-03-0.607D-03 Coeff: -0.110D-01 0.106D+00 0.905D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=4.40D-05 DE=-1.37D-05 OVMax= 4.62D-05 Cycle 10 Pass 1 IDiag 1: E= -1451.84088328669 Delta-E= -0.000000032007 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1451.84088328669 IErMin=10 ErrMin= 7.29D-06 ErrMax= 7.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 5.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-05 0.856D-05-0.210D-06-0.115D-04-0.218D-03 0.105D-04 Coeff-Com: 0.772D-03-0.554D-02 0.303D-01 0.975D+00 Coeff: 0.888D-05 0.856D-05-0.210D-06-0.115D-04-0.218D-03 0.105D-04 Coeff: 0.772D-03-0.554D-02 0.303D-01 0.975D+00 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=7.83D-06 DE=-3.20D-08 OVMax= 1.55D-05 Cycle 11 Pass 1 IDiag 1: E= -1451.84088328790 Delta-E= -0.000000001207 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1451.84088328790 IErMin=11 ErrMin= 4.16D-06 ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-05 0.426D-05-0.110D-06 0.869D-06 0.409D-04-0.103D-04 Coeff-Com: 0.373D-04-0.325D-02-0.209D-01-0.885D-01 0.111D+01 Coeff: -0.369D-05 0.426D-05-0.110D-06 0.869D-06 0.409D-04-0.103D-04 Coeff: 0.373D-04-0.325D-02-0.209D-01-0.885D-01 0.111D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=2.01D-06 DE=-1.21D-09 OVMax= 3.51D-06 Cycle 12 Pass 1 IDiag 1: E= -1451.84088328824 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1451.84088328824 IErMin=12 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 6.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-07 0.405D-07-0.107D-07 0.443D-07-0.697D-06 0.179D-05 Coeff-Com: -0.758D-05 0.167D-04 0.562D-04 0.287D-02-0.647D-01 0.106D+01 Coeff: -0.661D-07 0.405D-07-0.107D-07 0.443D-07-0.697D-06 0.179D-05 Coeff: -0.758D-05 0.167D-04 0.562D-04 0.287D-02-0.647D-01 0.106D+01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=6.13D-08 DE=-3.40D-10 OVMax= 1.33D-07 SCF Done: E(RB3LYP) = -1451.84088329 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0034 KE= 1.446915958716D+03 PE=-4.141934481691D+03 EE= 8.996651098845D+02 Leave Link 502 at Wed Oct 5 15:52:21 2016, MaxMem= 3221225472 cpu: 7.2 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -235.48685 -27.36408 -23.44061 -23.44061 -23.44061 Alpha occ. eigenvalues -- -18.97312 -18.97311 -18.97311 -18.97311 -3.13264 Alpha occ. eigenvalues -- -1.98883 -1.98883 -1.98883 -0.73581 -0.71413 Alpha occ. eigenvalues -- -0.71413 -0.71413 -0.24211 -0.24211 -0.24211 Alpha occ. eigenvalues -- -0.23453 -0.23453 -0.16333 -0.13941 -0.13941 Alpha occ. eigenvalues -- -0.13941 -0.08537 -0.08537 -0.08537 Alpha virt. eigenvalues -- 0.06960 0.06960 0.13682 0.13682 0.13682 Alpha virt. eigenvalues -- 0.19220 0.22487 0.22487 0.22487 0.49929 Alpha virt. eigenvalues -- 0.75135 0.75135 0.75135 1.02898 1.02898 Alpha virt. eigenvalues -- 1.05352 1.06340 1.06340 1.06340 1.13245 Alpha virt. eigenvalues -- 1.20657 1.20657 1.20657 1.27047 1.27047 Alpha virt. eigenvalues -- 1.27047 1.49060 1.49060 1.53309 1.53309 Alpha virt. eigenvalues -- 1.53309 1.76023 1.76023 1.76023 1.85438 Alpha virt. eigenvalues -- 1.85438 1.85438 1.90106 1.98473 1.98473 Alpha virt. eigenvalues -- 1.99819 1.99819 1.99819 2.03802 2.03802 Alpha virt. eigenvalues -- 2.03802 2.29929 2.29929 2.29929 2.50959 Alpha virt. eigenvalues -- 2.50959 2.50959 2.53212 2.72426 2.72426 Alpha virt. eigenvalues -- 2.98499 2.98499 2.98499 3.02022 3.02022 Alpha virt. eigenvalues -- 3.02022 3.65047 3.88370 3.88370 3.88370 Alpha virt. eigenvalues -- 4.16816 16.84184 Condensed to atoms (all electrons): 1 2 3 4 5 1 Mn 22.699342 0.270013 0.270013 0.270013 0.270013 2 O 0.270013 8.275482 0.003219 0.003219 0.003219 3 O 0.270013 0.003219 8.275482 0.003219 0.003219 4 O 0.270013 0.003219 0.003219 8.275482 0.003219 5 O 0.270013 0.003219 0.003219 0.003219 8.275482 Mulliken charges: 1 1 Mn 1.220607 2 O -0.555152 3 O -0.555152 4 O -0.555152 5 O -0.555152 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.220607 2 O -0.555152 3 O -0.555152 4 O -0.555152 5 O -0.555152 Electronic spatial extent (au): = 387.7695 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= -43.5724 YY= -43.5724 ZZ= -43.5724 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= -7.1168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.5573 YYYY= -157.5573 ZZZZ= -157.5573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.1228 XXZZ= -56.1228 YYZZ= -56.1228 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.435125298021D+02 E-N=-4.141934478693D+03 KE= 1.446915958716D+03 Symmetry A KE= 8.185730991141D+02 Symmetry B1 KE= 2.094476198672D+02 Symmetry B2 KE= 2.094476198672D+02 Symmetry B3 KE= 2.094476198672D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 5 15:52:21 2016, MaxMem= 3221225472 cpu: 1.0 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Storage needed: 28242 in NPA, 37213 in NBO (3221225297 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mn 1 S Cor( 1S) 2.00000 -228.62186 2 Mn 1 S Cor( 2S) 2.00000 -31.55375 3 Mn 1 S Cor( 3S) 1.99987 -5.64408 4 Mn 1 S Val( 4S) 0.26359 0.50034 5 Mn 1 S Ryd( 5S) 0.00281 0.63091 6 Mn 1 S Ryd( 6S) 0.00001 1.20976 7 Mn 1 S Ryd( 7S) 0.00000 16.39122 8 Mn 1 px Cor( 2p) 2.00000 -23.38332 9 Mn 1 px Cor( 3p) 1.99073 -1.99828 10 Mn 1 px Val( 5p) 0.24579 0.51911 11 Mn 1 px Ryd( 4p) 0.00424 0.48365 12 Mn 1 py Cor( 2p) 2.00000 -23.38332 13 Mn 1 py Cor( 3p) 1.99073 -1.99828 14 Mn 1 py Val( 5p) 0.24579 0.51911 15 Mn 1 py Ryd( 4p) 0.00424 0.48365 16 Mn 1 pz Cor( 2p) 2.00000 -23.38332 17 Mn 1 pz Cor( 3p) 1.99073 -1.99828 18 Mn 1 pz Val( 5p) 0.24579 0.51911 19 Mn 1 pz Ryd( 4p) 0.00424 0.48365 20 Mn 1 dxy Val( 3d) 1.07937 -0.09308 21 Mn 1 dxy Ryd( 4d) 0.00226 1.83732 22 Mn 1 dxz Val( 3d) 1.07937 -0.09308 23 Mn 1 dxz Ryd( 4d) 0.00226 1.83732 24 Mn 1 dyz Val( 3d) 1.07937 -0.09308 25 Mn 1 dyz Ryd( 4d) 0.00226 1.83732 26 Mn 1 dx2y2 Val( 3d) 0.98299 -0.07325 27 Mn 1 dx2y2 Ryd( 4d) 0.00000 1.61541 28 Mn 1 dz2 Val( 3d) 0.98299 -0.07325 29 Mn 1 dz2 Ryd( 4d) 0.00000 1.61541 30 Mn 1 f(0) Ryd( 4f) 0.00071 2.58885 31 Mn 1 f(C1) Ryd( 4f) 0.00141 2.60818 32 Mn 1 f(S1) Ryd( 4f) 0.00141 2.60818 33 Mn 1 f(C2) Ryd( 4f) 0.00183 2.61978 34 Mn 1 f(S2) Ryd( 4f) 0.00135 2.99167 35 Mn 1 f(C3) Ryd( 4f) 0.00113 2.60045 36 Mn 1 f(S3) Ryd( 4f) 0.00113 2.60045 37 O 2 S Cor( 1S) 1.99993 -18.72991 38 O 2 S Val( 2S) 1.84399 -0.82035 39 O 2 S Ryd( 3S) 0.00103 2.16333 40 O 2 S Ryd( 4S) 0.00005 3.64973 41 O 2 px Val( 2p) 1.53260 -0.09250 42 O 2 px Ryd( 3p) 0.00018 1.18725 43 O 2 py Val( 2p) 1.53260 -0.09250 44 O 2 py Ryd( 3p) 0.00018 1.18725 45 O 2 pz Val( 2p) 1.53260 -0.09250 46 O 2 pz Ryd( 3p) 0.00018 1.18725 47 O 2 dxy Ryd( 3d) 0.00093 2.19948 48 O 2 dxz Ryd( 3d) 0.00093 2.19948 49 O 2 dyz Ryd( 3d) 0.00093 2.19948 50 O 2 dx2y2 Ryd( 3d) 0.00088 2.22560 51 O 2 dz2 Ryd( 3d) 0.00088 2.22560 52 O 3 S Cor( 1S) 1.99993 -18.72991 53 O 3 S Val( 2S) 1.84399 -0.82035 54 O 3 S Ryd( 3S) 0.00103 2.16333 55 O 3 S Ryd( 4S) 0.00005 3.64973 56 O 3 px Val( 2p) 1.53260 -0.09250 57 O 3 px Ryd( 3p) 0.00018 1.18725 58 O 3 py Val( 2p) 1.53260 -0.09250 59 O 3 py Ryd( 3p) 0.00018 1.18725 60 O 3 pz Val( 2p) 1.53260 -0.09250 61 O 3 pz Ryd( 3p) 0.00018 1.18725 62 O 3 dxy Ryd( 3d) 0.00093 2.19948 63 O 3 dxz Ryd( 3d) 0.00093 2.19948 64 O 3 dyz Ryd( 3d) 0.00093 2.19948 65 O 3 dx2y2 Ryd( 3d) 0.00088 2.22560 66 O 3 dz2 Ryd( 3d) 0.00088 2.22560 67 O 4 S Cor( 1S) 1.99993 -18.72991 68 O 4 S Val( 2S) 1.84399 -0.82035 69 O 4 S Ryd( 3S) 0.00103 2.16333 70 O 4 S Ryd( 4S) 0.00005 3.64973 71 O 4 px Val( 2p) 1.53260 -0.09250 72 O 4 px Ryd( 3p) 0.00018 1.18725 73 O 4 py Val( 2p) 1.53260 -0.09250 74 O 4 py Ryd( 3p) 0.00018 1.18725 75 O 4 pz Val( 2p) 1.53260 -0.09250 76 O 4 pz Ryd( 3p) 0.00018 1.18725 77 O 4 dxy Ryd( 3d) 0.00093 2.19948 78 O 4 dxz Ryd( 3d) 0.00093 2.19948 79 O 4 dyz Ryd( 3d) 0.00093 2.19948 80 O 4 dx2y2 Ryd( 3d) 0.00088 2.22560 81 O 4 dz2 Ryd( 3d) 0.00088 2.22560 82 O 5 S Cor( 1S) 1.99993 -18.72991 83 O 5 S Val( 2S) 1.84399 -0.82035 84 O 5 S Ryd( 3S) 0.00103 2.16333 85 O 5 S Ryd( 4S) 0.00005 3.64973 86 O 5 px Val( 2p) 1.53260 -0.09250 87 O 5 px Ryd( 3p) 0.00018 1.18725 88 O 5 py Val( 2p) 1.53260 -0.09250 89 O 5 py Ryd( 3p) 0.00018 1.18725 90 O 5 pz Val( 2p) 1.53260 -0.09250 91 O 5 pz Ryd( 3p) 0.00018 1.18725 92 O 5 dxy Ryd( 3d) 0.00093 2.19948 93 O 5 dxz Ryd( 3d) 0.00093 2.19948 94 O 5 dyz Ryd( 3d) 0.00093 2.19948 95 O 5 dx2y2 Ryd( 3d) 0.00088 2.22560 96 O 5 dz2 Ryd( 3d) 0.00088 2.22560 WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 WARNING: Population inversion found on atom Mn 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mn 1 0.79159 17.97205 6.20505 0.03131 24.20841 O 2 -0.44790 1.99993 6.44179 0.00617 8.44790 O 3 -0.44790 1.99993 6.44179 0.00617 8.44790 O 4 -0.44790 1.99993 6.44179 0.00617 8.44790 O 5 -0.44790 1.99993 6.44179 0.00617 8.44790 ======================================================================= * Total * -1.00000 25.97178 31.97221 0.05601 58.00000 Natural Population -------------------------------------------------------- Core 25.97178 ( 99.8915% of 26) Valence 31.97221 ( 99.9131% of 32) Natural Minimal Basis 57.94399 ( 99.9034% of 58) Natural Rydberg Basis 0.05601 ( 0.0966% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mn 1 [core]4S( 0.26)3d( 5.20)4p( 0.01)4d( 0.01)5p( 0.74)4f( 0.01) O 2 [core]2S( 1.84)2p( 4.60) O 3 [core]2S( 1.84)2p( 4.60) O 4 [core]2S( 1.84)2p( 4.60) O 5 [core]2S( 1.84)2p( 4.60) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 55.49282 2.50718 13 9 0 7 9 9 0.69 2(2) 1.90 55.34800 2.65200 13 11 0 5 9 9 0.69 3(3) 1.90 55.49282 2.50718 13 9 0 7 9 9 0.69 4(1) 1.80 55.49282 2.50718 13 9 0 7 3 9 0.69 5(2) 1.80 55.34800 2.65200 13 11 0 5 3 9 0.69 6(3) 1.80 55.49282 2.50718 13 9 0 7 3 9 0.69 7(1) 1.70 55.49278 2.50722 13 11 0 5 2 9 0.69 The hybrids on atom 3 are linearly dependent. An eigenvalue ( 0.000028) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 8(2) 1.70 55.47488 2.52512 13 11 0 5 2 9 0.69 9(3) 1.70 55.34854 2.65146 13 12 0 4 2 9 0.69 10(4) 1.70 55.47488 2.52512 13 11 0 5 2 9 0.69 11(5) 1.70 55.34854 2.65146 13 12 0 4 2 9 0.69 12(6) 1.70 55.47488 2.52512 13 11 0 5 2 9 0.69 13(7) 1.70 55.34854 2.65146 13 12 0 4 2 9 0.69 14(8) 1.70 55.47488 2.52512 13 11 0 5 2 9 0.69 15(9) 1.70 55.34854 2.65146 13 12 0 4 2 9 0.69 16(1) 1.60 54.24283 3.75717 13 4 0 12 0 9 0.69 17(2) 1.60 54.24283 3.75717 13 4 0 12 0 9 0.69 18(1) 1.50 54.24283 3.75717 13 4 0 12 0 9 0.69 19(2) 1.50 54.24283 3.75717 13 4 0 12 0 9 0.69 20(1) 1.90 55.36362 2.63638 13 8 0 8 7 9 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Mn 1 -------------------------------------------------------- Core 25.97176 ( 99.891% of 26) Valence Lewis 29.39185 ( 91.850% of 32) ================== ============================ Total Lewis 55.36362 ( 95.455% of 58) ----------------------------------------------------- Valence non-Lewis 2.60931 ( 4.499% of 58) Rydberg non-Lewis 0.02708 ( 0.047% of 58) ================== ============================ Total non-Lewis 2.63638 ( 4.545% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93936) BD ( 1)Mn 1 - O 2 ( 21.67%) 0.4655*Mn 1 s( 0.00%)p 1.00( 36.16%)d 1.76( 63.60%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4014 -0.0178 0.0000 0.0000 0.4358 0.0185 0.0000 0.0000 -0.0995 -0.0023 0.0281 -0.0039 -0.2577 0.0176 0.2505 -0.0163 -0.7066 -0.0015 0.0789 0.0002 -0.0017 -0.0191 0.0145 -0.0218 0.0000 -0.0274 -0.0245 ( 78.33%) 0.8850* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.7090 0.0005 0.7046 -0.0005 0.0044 0.0000 0.0001 0.0114 -0.0115 0.0238 -0.0001 2. (1.93126) BD ( 2)Mn 1 - O 2 ( 21.00%) 0.4582*Mn 1 s( 0.00%)p 1.00( 39.96%)d 1.50( 59.75%) f 0.01( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2161 -0.0101 0.0000 0.0000 -0.1724 -0.0084 0.0000 0.0000 0.5679 0.0230 -0.3191 0.0229 0.1193 -0.0070 0.1424 -0.0088 0.0047 0.0000 0.6786 0.0015 0.0133 0.0424 0.0144 0.0003 0.0000 0.0258 -0.0054 ( 79.00%) 0.8888* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 -0.4118 0.0003 0.8161 -0.0006 0.0132 -0.0067 -0.0065 -0.0001 -0.0238 3. (1.93095) BD ( 3)Mn 1 - O 2 ( 36.14%) 0.6012*Mn 1 s( 24.85%)p 0.13( 3.11%)d 2.89( 71.85%) f 0.01( 0.19%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.0496 0.0310 0.0000 0.0000 -0.0633 0.0304 0.0000 0.0000 -0.1481 0.0283 -0.4679 -0.0040 -0.4932 -0.0007 -0.5021 -0.0002 0.0009 0.0000 0.0645 0.0001 0.0098 -0.0127 -0.0048 0.0000 -0.0387 0.0049 -0.0105 ( 63.86%) 0.7991* O 2 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3399 0.0229 0.0026 0.5423 -0.0031 0.5423 -0.0031 0.5423 -0.0031 -0.0235 -0.0235 -0.0235 0.0000 0.0000 4. (1.93943) BD ( 1)Mn 1 - O 3 ( 21.67%) 0.4655*Mn 1 s( 0.00%)p 1.00( 36.20%)d 1.76( 63.56%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4017 -0.0178 0.0000 0.0000 0.4357 0.0185 0.0000 0.0000 -0.1012 -0.0024 0.0300 -0.0040 -0.2577 0.0176 0.2506 -0.0163 0.7070 0.0015 0.0713 0.0002 -0.0017 -0.0191 0.0145 0.0217 0.0000 -0.0274 -0.0245 ( 78.33%) 0.8851* O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.7090 0.0005 0.7046 -0.0005 -0.0044 0.0000 -0.0001 0.0114 -0.0115 -0.0238 0.0001 5. (1.89673) BD ( 2)Mn 1 - O 3 ( 33.73%) 0.5808*Mn 1 s( 24.85%)p 0.50( 12.49%)d 2.51( 62.45%) f 0.01( 0.21%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.1445 0.0282 0.0000 0.0000 -0.1171 0.0293 0.0000 0.0000 0.2968 -0.0244 0.4178 0.0099 -0.4799 -0.0028 -0.4653 -0.0039 0.0001 0.0000 0.0544 0.0001 -0.0072 0.0096 -0.0068 0.0001 0.0387 0.0198 -0.0079 ( 66.27%) 0.8141* O 3 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3399 -0.0229 -0.0026 0.5423 -0.0031 0.5423 -0.0031 -0.5423 0.0031 0.0235 -0.0235 -0.0235 0.0000 0.0000 6. (1.92518) BD ( 1)Mn 1 - O 4 ( 21.04%) 0.4587*Mn 1 s( 0.00%)p 1.00( 36.72%)d 1.71( 62.93%) f 0.01( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0088 0.0000 0.0000 0.0046 0.0044 0.0000 0.0000 0.5787 0.0233 -0.3221 0.0233 -0.0707 0.0004 0.1248 -0.0072 -0.0027 0.0000 -0.7102 -0.0016 0.0135 0.0444 -0.0205 0.0003 0.0000 0.0283 0.0137 ( 78.96%) 0.8886* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 0.4118 -0.0003 0.8161 -0.0006 0.0132 0.0067 -0.0065 0.0001 0.0238 7. (1.88054) BD ( 2)Mn 1 - O 4 ( 32.55%) 0.5705*Mn 1 s( 24.85%)p 0.70( 17.27%)d 2.32( 57.65%) f 0.01( 0.23%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.2189 0.0262 0.0000 0.0000 0.2864 -0.0245 0.0000 0.0000 -0.2019 0.0272 -0.4547 -0.0062 0.4183 0.0095 -0.4405 -0.0069 0.0003 0.0000 -0.0223 0.0000 0.0090 -0.0220 0.0129 -0.0001 0.0387 -0.0064 -0.0008 ( 67.45%) 0.8213* O 4 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3399 -0.0229 -0.0026 0.5423 -0.0031 -0.5423 0.0031 0.5423 -0.0031 -0.0235 0.0235 -0.0235 0.0000 0.0000 8. (1.86038) BD ( 1)Mn 1 - O 5 ( 31.47%) 0.5610*Mn 1 s( 24.85%)p 0.86( 21.34%)d 2.16( 53.63%) f 0.01( 0.18%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.3137 0.0234 0.0000 0.0000 0.2326 -0.0256 0.0000 0.0000 0.2429 -0.0255 0.4311 0.0078 0.4316 0.0074 -0.4037 -0.0106 -0.0005 0.0000 -0.0324 -0.0001 -0.0080 0.0002 0.0109 0.0001 -0.0387 0.0086 0.0018 ( 68.53%) 0.8278* O 5 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3399 0.0229 0.0026 0.5423 -0.0031 -0.5423 0.0031 -0.5423 0.0031 0.0235 0.0235 -0.0235 0.0000 0.0000 9. (2.00000) CR ( 1)Mn 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 2)Mn 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99987) CR ( 3)Mn 1 s(100.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99072) CR ( 5)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99072) CR ( 7)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 8)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99072) CR ( 9)Mn 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 1) O 4 s(100.00%) 1.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR ( 1) O 5 s(100.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.28313) LP*( 1)Mn 1 s( 0.00%)p 1.00( 96.60%)d 0.04( 3.39%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6539 0.0003 0.0000 0.0000 0.6585 0.0003 0.0000 0.0000 0.3237 0.0002 -0.0460 -0.0055 -0.0936 -0.0112 -0.0929 -0.0111 0.0013 0.0000 0.1189 0.0003 0.0003 0.0014 -0.0078 0.0000 0.0000 0.0020 0.0052 23. (1.91339) LP ( 1) O 2 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9403 0.0061 0.0005 0.1964 -0.0020 0.1964 -0.0020 0.1964 -0.0020 0.0010 0.0010 0.0010 0.0000 0.0000 24. (1.91339) LP ( 1) O 3 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9403 0.0061 0.0005 -0.1964 0.0020 -0.1964 0.0020 0.1964 -0.0020 0.0010 -0.0010 -0.0010 0.0000 0.0000 25. (1.60862) LP ( 2) O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.4043 0.0004 0.4119 0.0004 0.8162 0.0008 0.0123 0.0062 0.0061 -0.0001 -0.0232 26. (1.91339) LP ( 1) O 4 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9403 0.0061 0.0005 -0.1964 0.0020 0.1964 -0.0020 -0.1964 0.0020 -0.0010 0.0010 -0.0010 0.0000 0.0000 27. (1.60862) LP ( 2) O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.7090 0.0007 0.7046 0.0007 -0.0044 0.0000 -0.0001 0.0106 0.0107 0.0232 -0.0001 28. (1.91339) LP ( 1) O 5 s( 88.43%)p 0.13( 11.57%)d 0.00( 0.00%) -0.0004 0.9403 0.0061 0.0005 0.1964 -0.0020 -0.1964 0.0020 -0.1964 0.0020 -0.0010 -0.0010 0.0010 0.0000 0.0000 29. (1.60862) LP ( 2) O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.8162 0.0008 0.4081 0.0004 0.4081 0.0004 0.0061 0.0061 0.0123 -0.0201 0.0116 30. (1.60862) LP ( 3) O 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0007 0.7068 0.0007 0.0106 -0.0106 0.0000 0.0116 0.0201 31. (0.00559) RY*( 1)Mn 1 s( 0.00%)p 1.00( 2.71%)d10.57( 28.64%) f25.33( 68.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0272 0.0000 0.0000 0.0505 -0.0682 0.0000 0.0000 -0.0815 0.1100 0.0197 0.4444 -0.0122 -0.2756 0.0049 0.1099 -0.0002 0.0000 0.0166 0.0000 0.0966 0.5677 -0.2487 0.0053 0.0000 0.4700 0.2685 32. (0.00363) RY*( 2)Mn 1 s( 0.00%)p 1.00( 4.61%)d15.43( 71.13%) f 5.26( 24.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.1593 0.0000 0.0000 0.0180 -0.0787 0.0000 0.0000 0.0252 -0.1105 -0.0117 -0.4452 -0.0083 -0.3171 0.0169 0.6418 0.0002 0.0000 0.0123 0.0000 -0.0970 -0.2050 -0.2987 -0.0055 0.0000 0.0181 0.3188 33. (0.00359) RY*( 3)Mn 1 s( 96.87%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.03( 3.13%) 0.0000 0.0000 0.0000 0.0637 0.9822 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1768 0.0000 0.0000 34. (0.00277) RY*( 4)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.11%) f99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0002 -0.0102 0.0000 0.0000 0.0000 0.0005 -0.0308 -0.0001 0.0002 0.0000 -0.0022 -0.0005 0.0000 0.9995 0.0000 -0.0002 0.0000 35. (0.00274) RY*( 5)Mn 1 s( 0.00%)p 1.00( 3.26%)d16.19( 52.85%) f13.45( 43.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0002 0.1805 0.0000 0.0000 0.0000 0.0002 0.0000 0.0010 0.0132 0.7258 -0.0006 -0.0327 0.0001 0.0000 0.0226 0.0000 0.0002 -0.0033 -0.6054 0.0000 0.0000 -0.0115 0.2687 36. (0.00236) RY*( 6)Mn 1 s( 0.00%)p 1.00( 4.84%)d16.00( 77.39%) f 3.68( 17.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.1670 0.0000 0.0000 -0.0075 -0.0773 0.0000 0.0000 -0.0115 -0.1185 -0.0071 -0.4761 -0.0046 -0.3105 -0.0100 -0.6713 0.0001 0.0000 0.0057 0.0000 -0.1038 0.1897 -0.2380 -0.0050 0.0000 -0.0383 0.2700 37. (0.00215) RY*( 7)Mn 1 s( 0.00%)p 1.00( 2.55%)d15.78( 40.24%) f22.43( 57.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.0390 0.0000 0.0000 0.0119 0.0789 0.0000 0.0000 -0.0198 -0.1311 -0.0068 -0.5266 0.0041 0.3171 0.0020 0.1566 0.0001 0.0000 -0.0055 0.0000 -0.1149 0.4855 0.2561 -0.0057 0.0000 0.4193 -0.2859 38. (0.00003) RY*( 8)Mn 1 s( 13.70%)p 0.00( 0.00%)d 0.00( 0.00%) f 6.30( 86.30%) 39. (0.00002) RY*( 9)Mn 1 s( 0.00%)p 1.00( 93.81%)d 0.07( 6.19%) f 0.00( 0.00%) 40. (0.00002) RY*(10)Mn 1 s( 0.00%)p 1.00( 93.81%)d 0.07( 6.19%) f 0.00( 0.00%) 41. (0.00002) RY*(11)Mn 1 s( 0.00%)p 1.00( 93.82%)d 0.07( 6.18%) f 0.00( 0.00%) 42. (0.00001) RY*(12)Mn 1 s( 0.00%)p 1.00( 0.25%)d16.43( 4.09%) f99.99( 95.66%) 43. (0.00000) RY*(13)Mn 1 s( 99.83%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.17%) 44. (0.00000) RY*(14)Mn 1 s( 90.19%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.11( 9.81%) 45. (0.00000) RY*(15)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(16)Mn 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00001) RY*(17)Mn 1 s( 0.00%)p 1.00( 0.24%)d16.86( 4.10%) f99.99( 95.66%) 48. (0.00001) RY*(18)Mn 1 s( 0.00%)p 1.00( 0.25%)d16.41( 4.09%) f99.99( 95.66%) 49. (0.00048) RY*( 1) O 2 s( 10.88%)p 5.78( 62.87%)d 2.41( 26.24%) 0.0000 -0.0062 0.3102 -0.1120 0.0100 0.4577 0.0100 0.4577 0.0100 0.4577 0.2958 0.2958 0.2958 0.0000 0.0000 50. (0.00019) RY*( 2) O 2 s( 86.29%)p 0.16( 13.64%)d 0.00( 0.06%) 0.0000 0.0015 0.8487 -0.3777 -0.0129 -0.2128 -0.0129 -0.2128 -0.0129 -0.2128 -0.0146 -0.0146 -0.0146 0.0000 0.0000 51. (0.00011) RY*( 3) O 2 s( 0.00%)p 1.00( 95.93%)d 0.04( 4.07%) 0.0000 0.0000 0.0000 0.0000 0.0044 0.6925 -0.0044 -0.6927 0.0000 0.0002 0.0000 0.1174 -0.1173 0.1147 0.0000 52. (0.00011) RY*( 4) O 2 s( 0.00%)p 1.00( 95.93%)d 0.04( 4.07%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.4000 -0.0025 -0.3997 0.0050 0.7997 -0.1355 0.0677 0.0678 0.0000 0.1147 53. (0.00005) RY*( 5) O 2 s( 0.00%)p 1.00( 3.33%)d29.03( 96.67%) 54. (0.00005) RY*( 6) O 2 s( 0.00%)p 1.00( 3.33%)d29.03( 96.67%) 55. (0.00001) RY*( 7) O 2 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.01%) 56. (0.00002) RY*( 8) O 2 s( 2.85%)p 8.28( 23.63%)d25.76( 73.52%) 57. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 58. (0.00001) RY*(10) O 2 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 59. (0.00048) RY*( 1) O 3 s( 10.88%)p 5.78( 62.87%)d 2.41( 26.24%) 0.0000 -0.0062 0.3102 -0.1120 -0.0100 -0.4577 -0.0100 -0.4577 0.0100 0.4577 0.2958 -0.2958 -0.2958 0.0000 0.0000 60. (0.00019) RY*( 2) O 3 s( 86.29%)p 0.16( 13.64%)d 0.00( 0.06%) 0.0000 0.0015 0.8487 -0.3777 0.0129 0.2128 0.0129 0.2128 -0.0129 -0.2128 -0.0146 0.0146 0.0146 0.0000 0.0000 61. (0.00011) RY*( 3) O 3 s( 0.00%)p 1.00( 95.95%)d 0.04( 4.05%) 0.0000 0.0000 0.0000 0.0000 0.0042 0.6469 -0.0045 -0.7307 -0.0003 -0.0838 0.0103 0.1218 -0.1115 -0.1141 -0.0104 62. (0.00011) RY*( 4) O 3 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0018 0.4728 0.0009 0.3289 0.0027 0.8016 -0.1005 -0.0379 -0.0626 -0.0120 0.1004 63. (0.00004) RY*( 5) O 3 s( 0.00%)p 1.00( 2.27%)d43.08( 97.73%) 64. (0.00005) RY*( 6) O 3 s( 0.00%)p 1.00( 2.97%)d32.72( 97.03%) 65. (0.00001) RY*( 7) O 3 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.01%) 66. (0.00002) RY*( 8) O 3 s( 2.85%)p 8.28( 23.63%)d25.76( 73.52%) 67. (0.00001) RY*( 9) O 3 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 68. (0.00001) RY*(10) O 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 69. (0.00048) RY*( 1) O 4 s( 10.88%)p 5.78( 62.87%)d 2.41( 26.24%) 0.0000 -0.0062 0.3102 -0.1120 -0.0100 -0.4577 0.0100 0.4577 -0.0100 -0.4577 -0.2958 0.2958 -0.2958 0.0000 0.0000 70. (0.00019) RY*( 2) O 4 s( 86.29%)p 0.16( 13.64%)d 0.00( 0.06%) 0.0000 0.0015 0.8487 -0.3777 0.0129 0.2128 -0.0129 -0.2128 0.0129 0.2128 0.0146 -0.0146 0.0146 0.0000 0.0000 71. (0.00011) RY*( 3) O 4 s( 0.00%)p 1.00( 97.45%)d 0.03( 2.55%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.7002 0.0023 0.6958 0.0000 -0.0044 0.0006 -0.0872 -0.0878 -0.1009 0.0006 72. (0.00011) RY*( 4) O 4 s( 0.00%)p 1.00( 95.93%)d 0.04( 4.07%) 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.3961 0.0025 0.4036 0.0050 0.7997 -0.1355 -0.0684 0.0671 -0.0006 -0.1147 73. (0.00005) RY*( 5) O 4 s( 0.00%)p 1.00( 3.07%)d31.56( 96.93%) 74. (0.00004) RY*( 6) O 4 s( 0.00%)p 1.00( 2.16%)d45.24( 97.84%) 75. (0.00002) RY*( 7) O 4 s( 4.29%)p 5.38( 23.06%)d16.94( 72.65%) 76. (0.00001) RY*( 8) O 4 s( 98.48%)p 0.01( 0.62%)d 0.01( 0.90%) 77. (0.00001) RY*( 9) O 4 s( 0.00%)p 1.00( 0.72%)d99.99( 99.27%) 78. (0.00001) RY*(10) O 4 s( 0.01%)p60.14( 0.82%)d99.99( 99.17%) 79. (0.00048) RY*( 1) O 5 s( 10.88%)p 5.78( 62.87%)d 2.41( 26.24%) 0.0000 -0.0062 0.3102 -0.1120 0.0100 0.4577 -0.0100 -0.4577 -0.0100 -0.4577 -0.2958 -0.2958 0.2958 0.0000 0.0000 80. (0.00019) RY*( 2) O 5 s( 86.29%)p 0.16( 13.64%)d 0.00( 0.06%) 0.0000 0.0015 0.8487 -0.3777 -0.0129 -0.2128 0.0129 0.2128 0.0129 0.2128 0.0146 0.0146 -0.0146 0.0000 0.0000 81. (0.00011) RY*( 3) O 5 s( 0.00%)p 1.00( 97.45%)d 0.03( 2.55%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.6873 0.0023 0.7082 -0.0001 -0.0209 0.0026 -0.0888 -0.0861 0.1009 0.0026 82. (0.00011) RY*( 4) O 5 s( 0.00%)p 1.00( 97.45%)d 0.03( 2.55%) 0.0000 0.0000 0.0000 0.0000 0.0014 0.4210 -0.0013 -0.3848 0.0027 0.8057 -0.1010 0.0482 -0.0528 0.0026 -0.1009 83. (0.00004) RY*( 5) O 5 s( 0.00%)p 1.00( 1.90%)d51.54( 98.10%) 84. (0.00004) RY*( 6) O 5 s( 0.00%)p 1.00( 1.90%)d51.54( 98.10%) 85. (0.00001) RY*( 7) O 5 s( 97.15%)p 0.01( 1.03%)d 0.02( 1.82%) 86. (0.00002) RY*( 8) O 5 s( 5.64%)p 4.02( 22.65%)d12.71( 71.71%) 87. (0.00001) RY*( 9) O 5 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 88. (0.00001) RY*(10) O 5 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 89. (0.41303) BD*( 1)Mn 1 - O 2 ( 78.33%) 0.8850*Mn 1 s( 0.00%)p 1.00( 36.16%)d 1.76( 63.60%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4014 -0.0178 0.0000 0.0000 0.4358 0.0185 0.0000 0.0000 -0.0995 -0.0023 0.0281 -0.0039 -0.2577 0.0176 0.2505 -0.0163 -0.7066 -0.0015 0.0789 0.0002 -0.0017 -0.0191 0.0145 -0.0218 0.0000 -0.0274 -0.0245 ( 21.67%) -0.4655* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.7090 0.0005 0.7046 -0.0005 0.0044 0.0000 0.0001 0.0114 -0.0115 0.0238 -0.0001 90. (0.39456) BD*( 2)Mn 1 - O 2 ( 79.00%) 0.8888*Mn 1 s( 0.00%)p 1.00( 39.96%)d 1.50( 59.75%) f 0.01( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2161 -0.0101 0.0000 0.0000 -0.1724 -0.0084 0.0000 0.0000 0.5679 0.0230 -0.3191 0.0229 0.1193 -0.0070 0.1424 -0.0088 0.0047 0.0000 0.6786 0.0015 0.0133 0.0424 0.0144 0.0003 0.0000 0.0258 -0.0054 ( 21.00%) -0.4582* O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 -0.4118 0.0003 0.8161 -0.0006 0.0132 -0.0067 -0.0065 -0.0001 -0.0238 91. (0.23047) BD*( 3)Mn 1 - O 2 ( 63.86%) 0.7991*Mn 1 s( 24.85%)p 0.13( 3.11%)d 2.89( 71.85%) f 0.01( 0.19%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.0496 0.0310 0.0000 0.0000 -0.0633 0.0304 0.0000 0.0000 -0.1481 0.0283 -0.4679 -0.0040 -0.4932 -0.0007 -0.5021 -0.0002 0.0009 0.0000 0.0645 0.0001 0.0098 -0.0127 -0.0048 0.0000 -0.0387 0.0049 -0.0105 ( 36.14%) -0.6012* O 2 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3399 0.0229 0.0026 0.5423 -0.0031 0.5423 -0.0031 0.5423 -0.0031 -0.0235 -0.0235 -0.0235 0.0000 0.0000 92. (0.41269) BD*( 1)Mn 1 - O 3 ( 78.33%) 0.8851*Mn 1 s( 0.00%)p 1.00( 36.20%)d 1.76( 63.56%) f 0.01( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4017 -0.0178 0.0000 0.0000 0.4357 0.0185 0.0000 0.0000 -0.1012 -0.0024 0.0300 -0.0040 -0.2577 0.0176 0.2506 -0.0163 0.7070 0.0015 0.0713 0.0002 -0.0017 -0.0191 0.0145 0.0217 0.0000 -0.0274 -0.0245 ( 21.67%) -0.4655* O 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.7090 0.0005 0.7046 -0.0005 -0.0044 0.0000 -0.0001 0.0114 -0.0115 -0.0238 0.0001 93. (0.17588) BD*( 2)Mn 1 - O 3 ( 66.27%) 0.8141*Mn 1 s( 24.85%)p 0.50( 12.49%)d 2.51( 62.45%) f 0.01( 0.21%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.1445 0.0282 0.0000 0.0000 -0.1171 0.0293 0.0000 0.0000 0.2968 -0.0244 0.4178 0.0099 -0.4799 -0.0028 -0.4653 -0.0039 0.0001 0.0000 0.0544 0.0001 -0.0072 0.0096 -0.0068 0.0001 0.0387 0.0198 -0.0079 ( 33.73%) -0.5808* O 3 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3399 -0.0229 -0.0026 0.5423 -0.0031 0.5423 -0.0031 -0.5423 0.0031 0.0235 -0.0235 -0.0235 0.0000 0.0000 94. (0.42087) BD*( 1)Mn 1 - O 4 ( 78.96%) 0.8886*Mn 1 s( 0.00%)p 1.00( 36.72%)d 1.71( 62.93%) f 0.01( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1776 -0.0088 0.0000 0.0000 0.0046 0.0044 0.0000 0.0000 0.5787 0.0233 -0.3221 0.0233 -0.0707 0.0004 0.1248 -0.0072 -0.0027 0.0000 -0.7102 -0.0016 0.0135 0.0444 -0.0205 0.0003 0.0000 0.0283 0.0137 ( 21.04%) -0.4587* O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.4043 0.0003 0.4118 -0.0003 0.8161 -0.0006 0.0132 0.0067 -0.0065 0.0001 0.0238 95. (0.14709) BD*( 2)Mn 1 - O 4 ( 67.45%) 0.8213*Mn 1 s( 24.85%)p 0.70( 17.27%)d 2.32( 57.65%) f 0.01( 0.23%) 0.0000 0.0000 0.0001 -0.4979 0.0253 0.0001 0.0000 0.0000 0.0000 -0.2189 0.0262 0.0000 0.0000 0.2864 -0.0245 0.0000 0.0000 -0.2019 0.0272 -0.4547 -0.0062 0.4183 0.0095 -0.4405 -0.0069 0.0003 0.0000 -0.0223 0.0000 0.0090 -0.0220 0.0129 -0.0001 0.0387 -0.0064 -0.0008 ( 32.55%) -0.5705* O 4 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 0.3399 -0.0229 -0.0026 0.5423 -0.0031 -0.5423 0.0031 0.5423 -0.0031 -0.0235 0.0235 -0.0235 0.0000 0.0000 96. (0.13158) BD*( 1)Mn 1 - O 5 ( 68.53%) 0.8278*Mn 1 s( 24.85%)p 0.86( 21.34%)d 2.16( 53.63%) f 0.01( 0.18%) 0.0000 0.0000 -0.0001 0.4979 -0.0253 -0.0001 0.0000 0.0000 0.0000 -0.3137 0.0234 0.0000 0.0000 0.2326 -0.0256 0.0000 0.0000 0.2429 -0.0255 0.4311 0.0078 0.4316 0.0074 -0.4037 -0.0106 -0.0005 0.0000 -0.0324 -0.0001 -0.0080 0.0002 0.0109 0.0001 -0.0387 0.0086 0.0018 ( 31.47%) -0.5610* O 5 s( 11.60%)p 7.60( 88.23%)d 0.01( 0.17%) 0.0000 -0.3399 0.0229 0.0026 0.5423 -0.0031 -0.5423 0.0031 -0.5423 0.0031 0.0235 0.0235 -0.0235 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Mn 1 - O 2 54.7 45.0 99.4 132.7 93.5 89.8 135.2 90.0 2. BD ( 2)Mn 1 - O 2 54.7 45.0 26.1 218.6 80.7 35.3 225.5 90.0 4. BD ( 1)Mn 1 - O 3 54.7 225.0 99.5 132.7 97.3 90.2 135.2 90.0 6. BD ( 1)Mn 1 - O 4 125.3 135.0 17.2 177.2 111.9 35.3 134.5 90.0 22. LP*( 1)Mn 1 -- -- 70.8 45.2 -- -- -- -- 25. LP ( 2) O 3 -- -- 35.3 45.5 -- -- -- -- 27. LP ( 2) O 4 -- -- 90.2 44.8 -- -- -- -- 29. LP ( 2) O 5 -- -- 65.9 26.6 -- -- -- -- 30. LP ( 3) O 5 -- -- 45.0 270.0 -- -- -- -- 89. BD*( 1)Mn 1 - O 2 54.7 45.0 99.4 132.7 93.5 89.8 135.2 90.0 90. BD*( 2)Mn 1 - O 2 54.7 45.0 26.1 218.6 80.7 35.3 225.5 90.0 92. BD*( 1)Mn 1 - O 3 54.7 225.0 99.5 132.7 97.3 90.2 135.2 90.0 94. BD*( 1)Mn 1 - O 4 125.3 135.0 17.2 177.2 111.9 35.3 134.5 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mn 1 - O 2 / 39. RY*( 9)Mn 1 0.68 0.62 0.019 1. BD ( 1)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 0.73 0.37 0.016 1. BD ( 1)Mn 1 - O 2 / 92. BD*( 1)Mn 1 - O 3 14.06 0.35 0.069 1. BD ( 1)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 11.13 0.54 0.071 1. BD ( 1)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 6.70 0.56 0.056 2. BD ( 2)Mn 1 - O 2 / 40. RY*( 10)Mn 1 1.30 0.62 0.026 2. BD ( 2)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 0.59 0.36 0.014 2. BD ( 2)Mn 1 - O 2 / 91. BD*( 3)Mn 1 - O 2 0.58 0.44 0.015 2. BD ( 2)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 3 11.39 0.50 0.070 2. BD ( 2)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 16.47 0.35 0.074 2. BD ( 2)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 3.08 0.54 0.037 2. BD ( 2)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 4.96 0.56 0.048 3. BD ( 3)Mn 1 - O 2 / 22. LP*( 1)Mn 1 6.06 0.90 0.070 3. BD ( 3)Mn 1 - O 2 / 38. RY*( 8)Mn 1 1.42 3.21 0.061 3. BD ( 3)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.79 16.86 0.158 3. BD ( 3)Mn 1 - O 2 / 91. BD*( 3)Mn 1 - O 2 4.39 0.69 0.051 3. BD ( 3)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 3 14.00 0.76 0.094 3. BD ( 3)Mn 1 - O 2 / 94. BD*( 1)Mn 1 - O 4 0.74 0.60 0.021 3. BD ( 3)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 9.95 0.79 0.081 3. BD ( 3)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 8.91 0.81 0.077 4. BD ( 1)Mn 1 - O 3 / 39. RY*( 9)Mn 1 0.68 0.62 0.019 4. BD ( 1)Mn 1 - O 3 / 89. BD*( 1)Mn 1 - O 2 14.04 0.35 0.069 4. BD ( 1)Mn 1 - O 3 / 90. BD*( 2)Mn 1 - O 2 0.71 0.37 0.016 4. BD ( 1)Mn 1 - O 3 / 95. BD*( 2)Mn 1 - O 4 11.16 0.54 0.071 4. BD ( 1)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 6.68 0.56 0.056 5. BD ( 2)Mn 1 - O 3 / 22. LP*( 1)Mn 1 2.50 0.90 0.044 5. BD ( 2)Mn 1 - O 3 / 38. RY*( 8)Mn 1 1.18 3.21 0.056 5. BD ( 2)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.51 16.86 0.146 5. BD ( 2)Mn 1 - O 3 / 90. BD*( 2)Mn 1 - O 2 4.95 0.62 0.053 5. BD ( 2)Mn 1 - O 3 / 91. BD*( 3)Mn 1 - O 2 14.12 0.69 0.091 5. BD ( 2)Mn 1 - O 3 / 93. BD*( 2)Mn 1 - O 3 5.18 0.76 0.057 5. BD ( 2)Mn 1 - O 3 / 94. BD*( 1)Mn 1 - O 4 2.99 0.60 0.041 5. BD ( 2)Mn 1 - O 3 / 95. BD*( 2)Mn 1 - O 4 7.27 0.79 0.068 5. BD ( 2)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 5.67 0.81 0.061 6. BD ( 1)Mn 1 - O 4 / 37. RY*( 7)Mn 1 0.52 2.45 0.033 6. BD ( 1)Mn 1 - O 4 / 40. RY*( 10)Mn 1 1.39 0.62 0.027 6. BD ( 1)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 1.04 0.34 0.018 6. BD ( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 18.14 0.36 0.079 6. BD ( 1)Mn 1 - O 4 / 91. BD*( 3)Mn 1 - O 2 2.09 0.44 0.028 6. BD ( 1)Mn 1 - O 4 / 92. BD*( 1)Mn 1 - O 3 1.05 0.34 0.019 6. BD ( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 3 7.92 0.50 0.058 6. BD ( 1)Mn 1 - O 4 / 95. BD*( 2)Mn 1 - O 4 2.33 0.54 0.032 6. BD ( 1)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 6.44 0.56 0.054 7. BD ( 2)Mn 1 - O 4 / 31. RY*( 1)Mn 1 0.76 2.80 0.042 7. BD ( 2)Mn 1 - O 4 / 38. RY*( 8)Mn 1 1.07 3.21 0.054 7. BD ( 2)Mn 1 - O 4 / 43. RY*( 13)Mn 1 1.37 16.86 0.140 7. BD ( 2)Mn 1 - O 4 / 89. BD*( 1)Mn 1 - O 2 4.98 0.60 0.053 7. BD ( 2)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 1.18 0.62 0.026 7. BD ( 2)Mn 1 - O 4 / 91. BD*( 3)Mn 1 - O 2 10.21 0.69 0.077 7. BD ( 2)Mn 1 - O 4 / 92. BD*( 1)Mn 1 - O 3 5.01 0.60 0.053 7. BD ( 2)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 3 7.35 0.76 0.068 7. BD ( 2)Mn 1 - O 4 / 95. BD*( 2)Mn 1 - O 4 5.43 0.79 0.059 7. BD ( 2)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 5.70 0.81 0.061 8. BD ( 1)Mn 1 - O 5 / 38. RY*( 8)Mn 1 0.97 3.21 0.052 8. BD ( 1)Mn 1 - O 5 / 43. RY*( 13)Mn 1 1.26 16.86 0.135 8. BD ( 1)Mn 1 - O 5 / 89. BD*( 1)Mn 1 - O 2 4.96 0.59 0.052 8. BD ( 1)Mn 1 - O 5 / 90. BD*( 2)Mn 1 - O 2 2.31 0.61 0.036 8. BD ( 1)Mn 1 - O 5 / 91. BD*( 3)Mn 1 - O 2 9.25 0.69 0.073 8. BD ( 1)Mn 1 - O 5 / 92. BD*( 1)Mn 1 - O 3 4.92 0.59 0.052 8. BD ( 1)Mn 1 - O 5 / 93. BD*( 2)Mn 1 - O 3 5.86 0.75 0.060 8. BD ( 1)Mn 1 - O 5 / 94. BD*( 1)Mn 1 - O 4 5.14 0.60 0.053 8. BD ( 1)Mn 1 - O 5 / 95. BD*( 2)Mn 1 - O 4 5.78 0.79 0.060 8. BD ( 1)Mn 1 - O 5 / 96. BD*( 1)Mn 1 - O 5 5.52 0.81 0.060 11. CR ( 3)Mn 1 / 91. BD*( 3)Mn 1 - O 2 3.41 5.94 0.135 11. CR ( 3)Mn 1 / 93. BD*( 2)Mn 1 - O 3 2.95 6.00 0.124 11. CR ( 3)Mn 1 / 95. BD*( 2)Mn 1 - O 4 2.73 6.03 0.119 11. CR ( 3)Mn 1 / 96. BD*( 1)Mn 1 - O 5 2.52 6.06 0.114 13. CR ( 5)Mn 1 / 22. LP*( 1)Mn 1 0.94 2.50 0.046 13. CR ( 5)Mn 1 / 91. BD*( 3)Mn 1 - O 2 3.60 2.29 0.086 13. CR ( 5)Mn 1 / 93. BD*( 2)Mn 1 - O 3 2.93 2.36 0.077 13. CR ( 5)Mn 1 / 95. BD*( 2)Mn 1 - O 4 2.50 2.39 0.071 13. CR ( 5)Mn 1 / 96. BD*( 1)Mn 1 - O 5 2.01 2.41 0.064 15. CR ( 7)Mn 1 / 22. LP*( 1)Mn 1 0.95 2.50 0.047 15. CR ( 7)Mn 1 / 91. BD*( 3)Mn 1 - O 2 3.52 2.29 0.085 15. CR ( 7)Mn 1 / 93. BD*( 2)Mn 1 - O 3 3.07 2.36 0.079 15. CR ( 7)Mn 1 / 95. BD*( 2)Mn 1 - O 4 2.21 2.39 0.067 15. CR ( 7)Mn 1 / 96. BD*( 1)Mn 1 - O 5 2.34 2.41 0.069 17. CR ( 9)Mn 1 / 91. BD*( 3)Mn 1 - O 2 3.11 2.29 0.080 17. CR ( 9)Mn 1 / 93. BD*( 2)Mn 1 - O 3 2.26 2.36 0.068 17. CR ( 9)Mn 1 / 95. BD*( 2)Mn 1 - O 4 2.59 2.39 0.073 17. CR ( 9)Mn 1 / 96. BD*( 1)Mn 1 - O 5 2.30 2.41 0.069 18. CR ( 1) O 2 / 22. LP*( 1)Mn 1 9.91 19.23 0.421 19. CR ( 1) O 3 / 22. LP*( 1)Mn 1 3.62 19.23 0.254 19. CR ( 1) O 3 / 90. BD*( 2)Mn 1 - O 2 1.53 18.95 0.170 19. CR ( 1) O 3 / 94. BD*( 1)Mn 1 - O 4 1.04 18.93 0.141 20. CR ( 1) O 4 / 89. BD*( 1)Mn 1 - O 2 1.50 18.93 0.169 20. CR ( 1) O 4 / 92. BD*( 1)Mn 1 - O 3 1.50 18.93 0.169 21. CR ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 0.85 18.93 0.127 21. CR ( 1) O 5 / 90. BD*( 2)Mn 1 - O 2 0.66 18.95 0.111 21. CR ( 1) O 5 / 92. BD*( 1)Mn 1 - O 3 0.85 18.93 0.127 21. CR ( 1) O 5 / 94. BD*( 1)Mn 1 - O 4 0.88 18.93 0.130 22. LP*( 1)Mn 1 / 35. RY*( 5)Mn 1 0.63 1.72 0.078 22. LP*( 1)Mn 1 / 36. RY*( 6)Mn 1 3.08 1.53 0.162 22. LP*( 1)Mn 1 / 55. RY*( 7) O 2 0.86 3.27 0.126 22. LP*( 1)Mn 1 / 56. RY*( 8) O 2 0.64 1.44 0.072 22. LP*( 1)Mn 1 / 62. RY*( 4) O 3 0.54 0.71 0.046 22. LP*( 1)Mn 1 / 71. RY*( 3) O 4 0.78 0.71 0.056 22. LP*( 1)Mn 1 / 81. RY*( 3) O 5 0.77 0.71 0.055 23. LP ( 1) O 2 / 22. LP*( 1)Mn 1 62.04 1.23 0.260 23. LP ( 1) O 2 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 23. LP ( 1) O 2 / 35. RY*( 5)Mn 1 0.77 2.96 0.044 23. LP ( 1) O 2 / 36. RY*( 6)Mn 1 3.21 2.76 0.086 23. LP ( 1) O 2 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 23. LP ( 1) O 2 / 90. BD*( 2)Mn 1 - O 2 0.58 0.95 0.023 23. LP ( 1) O 2 / 91. BD*( 3)Mn 1 - O 2 2.78 1.03 0.050 23. LP ( 1) O 2 / 93. BD*( 2)Mn 1 - O 3 2.17 1.09 0.045 23. LP ( 1) O 2 / 94. BD*( 1)Mn 1 - O 4 2.37 0.94 0.046 23. LP ( 1) O 2 / 95. BD*( 2)Mn 1 - O 4 0.67 1.13 0.025 23. LP ( 1) O 2 / 96. BD*( 1)Mn 1 - O 5 0.54 1.15 0.022 24. LP ( 1) O 3 / 22. LP*( 1)Mn 1 22.65 1.23 0.157 24. LP ( 1) O 3 / 31. RY*( 1)Mn 1 1.20 3.14 0.056 24. LP ( 1) O 3 / 32. RY*( 2)Mn 1 1.30 2.83 0.055 24. LP ( 1) O 3 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 24. LP ( 1) O 3 / 35. RY*( 5)Mn 1 0.77 2.96 0.043 24. LP ( 1) O 3 / 37. RY*( 7)Mn 1 1.28 3.05 0.057 24. LP ( 1) O 3 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 24. LP ( 1) O 3 / 90. BD*( 2)Mn 1 - O 2 13.62 0.95 0.111 24. LP ( 1) O 3 / 91. BD*( 3)Mn 1 - O 2 2.15 1.03 0.044 24. LP ( 1) O 3 / 93. BD*( 2)Mn 1 - O 3 9.29 1.09 0.092 24. LP ( 1) O 3 / 94. BD*( 1)Mn 1 - O 4 9.07 0.94 0.090 25. LP ( 2) O 3 / 22. LP*( 1)Mn 1 19.11 0.58 0.097 25. LP ( 2) O 3 / 37. RY*( 7)Mn 1 0.83 2.39 0.044 25. LP ( 2) O 3 / 40. RY*( 10)Mn 1 0.60 0.56 0.018 25. LP ( 2) O 3 / 46. RY*( 16)Mn 1 0.99 1.70 0.041 25. LP ( 2) O 3 / 90. BD*( 2)Mn 1 - O 2 27.58 0.30 0.081 25. LP ( 2) O 3 / 91. BD*( 3)Mn 1 - O 2 3.59 0.38 0.034 25. LP ( 2) O 3 / 93. BD*( 2)Mn 1 - O 3 0.67 0.44 0.016 26. LP ( 1) O 4 / 22. LP*( 1)Mn 1 2.36 1.23 0.051 26. LP ( 1) O 4 / 31. RY*( 1)Mn 1 2.23 3.14 0.076 26. LP ( 1) O 4 / 32. RY*( 2)Mn 1 0.58 2.83 0.037 26. LP ( 1) O 4 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 26. LP ( 1) O 4 / 35. RY*( 5)Mn 1 0.92 2.96 0.048 26. LP ( 1) O 4 / 36. RY*( 6)Mn 1 1.06 2.76 0.049 26. LP ( 1) O 4 / 37. RY*( 7)Mn 1 0.60 3.05 0.039 26. LP ( 1) O 4 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 26. LP ( 1) O 4 / 89. BD*( 1)Mn 1 - O 2 13.42 0.93 0.109 26. LP ( 1) O 4 / 90. BD*( 2)Mn 1 - O 2 4.24 0.95 0.062 26. LP ( 1) O 4 / 91. BD*( 3)Mn 1 - O 2 0.65 1.03 0.024 26. LP ( 1) O 4 / 92. BD*( 1)Mn 1 - O 3 13.46 0.93 0.109 26. LP ( 1) O 4 / 94. BD*( 1)Mn 1 - O 4 2.84 0.94 0.050 26. LP ( 1) O 4 / 95. BD*( 2)Mn 1 - O 4 13.99 1.13 0.114 27. LP ( 2) O 4 / 22. LP*( 1)Mn 1 20.70 0.58 0.101 27. LP ( 2) O 4 / 34. RY*( 4)Mn 1 0.72 2.70 0.044 27. LP ( 2) O 4 / 45. RY*( 15)Mn 1 0.99 1.70 0.041 27. LP ( 2) O 4 / 89. BD*( 1)Mn 1 - O 2 11.51 0.28 0.051 27. LP ( 2) O 4 / 90. BD*( 2)Mn 1 - O 2 4.66 0.30 0.033 27. LP ( 2) O 4 / 91. BD*( 3)Mn 1 - O 2 3.15 0.38 0.032 27. LP ( 2) O 4 / 92. BD*( 1)Mn 1 - O 3 9.61 0.28 0.047 27. LP ( 2) O 4 / 93. BD*( 2)Mn 1 - O 3 1.27 0.44 0.022 27. LP ( 2) O 4 / 94. BD*( 1)Mn 1 - O 4 0.73 0.28 0.013 28. LP ( 1) O 5 / 22. LP*( 1)Mn 1 2.50 1.23 0.052 28. LP ( 1) O 5 / 32. RY*( 2)Mn 1 4.31 2.83 0.101 28. LP ( 1) O 5 / 33. RY*( 3)Mn 1 0.56 1.39 0.025 28. LP ( 1) O 5 / 35. RY*( 5)Mn 1 0.92 2.96 0.048 28. LP ( 1) O 5 / 43. RY*( 13)Mn 1 0.90 17.20 0.114 28. LP ( 1) O 5 / 89. BD*( 1)Mn 1 - O 2 7.86 0.93 0.084 28. LP ( 1) O 5 / 90. BD*( 2)Mn 1 - O 2 5.72 0.95 0.072 28. LP ( 1) O 5 / 91. BD*( 3)Mn 1 - O 2 0.52 1.03 0.021 28. LP ( 1) O 5 / 92. BD*( 1)Mn 1 - O 3 7.83 0.93 0.083 28. LP ( 1) O 5 / 94. BD*( 1)Mn 1 - O 4 8.21 0.94 0.086 28. LP ( 1) O 5 / 96. BD*( 1)Mn 1 - O 5 17.08 1.15 0.126 29. LP ( 2) O 5 / 22. LP*( 1)Mn 1 19.16 0.58 0.097 29. LP ( 2) O 5 / 34. RY*( 4)Mn 1 0.55 2.70 0.038 29. LP ( 2) O 5 / 36. RY*( 6)Mn 1 0.70 2.11 0.038 29. LP ( 2) O 5 / 41. RY*( 11)Mn 1 0.60 0.56 0.018 29. LP ( 2) O 5 / 45. RY*( 15)Mn 1 0.74 1.70 0.035 29. LP ( 2) O 5 / 89. BD*( 1)Mn 1 - O 2 19.80 0.28 0.067 29. LP ( 2) O 5 / 90. BD*( 2)Mn 1 - O 2 2.88 0.30 0.026 29. LP ( 2) O 5 / 91. BD*( 3)Mn 1 - O 2 3.14 0.38 0.032 29. LP ( 2) O 5 / 92. BD*( 1)Mn 1 - O 3 1.39 0.28 0.018 29. LP ( 2) O 5 / 93. BD*( 2)Mn 1 - O 3 0.74 0.44 0.017 29. LP ( 2) O 5 / 94. BD*( 1)Mn 1 - O 4 5.50 0.28 0.035 30. LP ( 3) O 5 / 22. LP*( 1)Mn 1 2.39 0.58 0.034 30. LP ( 3) O 5 / 31. RY*( 1)Mn 1 0.52 2.48 0.036 30. LP ( 3) O 5 / 37. RY*( 7)Mn 1 0.58 2.39 0.037 30. LP ( 3) O 5 / 46. RY*( 16)Mn 1 0.74 1.70 0.035 30. LP ( 3) O 5 / 89. BD*( 1)Mn 1 - O 2 2.35 0.28 0.023 30. LP ( 3) O 5 / 90. BD*( 2)Mn 1 - O 2 1.66 0.30 0.020 30. LP ( 3) O 5 / 92. BD*( 1)Mn 1 - O 3 22.63 0.28 0.071 30. LP ( 3) O 5 / 93. BD*( 2)Mn 1 - O 3 0.59 0.44 0.015 30. LP ( 3) O 5 / 94. BD*( 1)Mn 1 - O 4 33.02 0.28 0.087 89. BD*( 1)Mn 1 - O 2 / 31. RY*( 1)Mn 1 0.53 2.20 0.067 89. BD*( 1)Mn 1 - O 2 / 34. RY*( 4)Mn 1 0.53 2.42 0.070 89. BD*( 1)Mn 1 - O 2 / 39. RY*( 9)Mn 1 4.49 0.28 0.069 89. BD*( 1)Mn 1 - O 2 / 41. RY*( 11)Mn 1 3.86 0.28 0.064 89. BD*( 1)Mn 1 - O 2 / 45. RY*( 15)Mn 1 0.96 1.42 0.073 89. BD*( 1)Mn 1 - O 2 / 57. RY*( 9) O 2 0.63 1.98 0.069 89. BD*( 1)Mn 1 - O 2 / 90. BD*( 2)Mn 1 - O 2 14.39 0.02 0.023 89. BD*( 1)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 3 0.65 0.16 0.017 89. BD*( 1)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 28.67 0.19 0.125 89. BD*( 1)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 16.95 0.21 0.103 90. BD*( 2)Mn 1 - O 2 / 22. LP*( 1)Mn 1 2.95 0.28 0.044 90. BD*( 2)Mn 1 - O 2 / 37. RY*( 7)Mn 1 1.10 2.09 0.096 90. BD*( 2)Mn 1 - O 2 / 39. RY*( 9)Mn 1 0.78 0.26 0.028 90. BD*( 2)Mn 1 - O 2 / 40. RY*( 10)Mn 1 7.74 0.26 0.090 90. BD*( 2)Mn 1 - O 2 / 41. RY*( 11)Mn 1 1.16 0.26 0.035 90. BD*( 2)Mn 1 - O 2 / 46. RY*( 16)Mn 1 0.88 1.40 0.070 90. BD*( 2)Mn 1 - O 2 / 58. RY*( 10) O 2 0.64 1.96 0.071 90. BD*( 2)Mn 1 - O 2 / 91. BD*( 3)Mn 1 - O 2 6.58 0.08 0.036 90. BD*( 2)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 3 34.89 0.14 0.117 90. BD*( 2)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 8.49 0.17 0.066 90. BD*( 2)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 13.31 0.19 0.089 91. BD*( 3)Mn 1 - O 2 / 22. LP*( 1)Mn 1 49.90 0.20 0.178 91. BD*( 3)Mn 1 - O 2 / 36. RY*( 6)Mn 1 2.05 1.74 0.156 91. BD*( 3)Mn 1 - O 2 / 38. RY*( 8)Mn 1 2.17 2.52 0.194 91. BD*( 3)Mn 1 - O 2 / 39. RY*( 9)Mn 1 0.85 0.18 0.033 91. BD*( 3)Mn 1 - O 2 / 40. RY*( 10)Mn 1 1.54 0.18 0.044 91. BD*( 3)Mn 1 - O 2 / 41. RY*( 11)Mn 1 0.76 0.18 0.031 91. BD*( 3)Mn 1 - O 2 / 43. RY*( 13)Mn 1 1.97 16.17 0.469 91. BD*( 3)Mn 1 - O 2 / 44. RY*( 14)Mn 1 0.86 0.97 0.076 91. BD*( 3)Mn 1 - O 2 / 49. RY*( 1) O 2 0.77 1.39 0.086 91. BD*( 3)Mn 1 - O 2 / 93. BD*( 2)Mn 1 - O 3 75.92 0.06 0.138 91. BD*( 3)Mn 1 - O 2 / 95. BD*( 2)Mn 1 - O 4 26.26 0.10 0.104 91. BD*( 3)Mn 1 - O 2 / 96. BD*( 1)Mn 1 - O 5 18.81 0.12 0.099 92. BD*( 1)Mn 1 - O 3 / 31. RY*( 1)Mn 1 0.52 2.20 0.066 92. BD*( 1)Mn 1 - O 3 / 34. RY*( 4)Mn 1 0.53 2.42 0.070 92. BD*( 1)Mn 1 - O 3 / 39. RY*( 9)Mn 1 4.49 0.28 0.069 92. BD*( 1)Mn 1 - O 3 / 41. RY*( 11)Mn 1 3.86 0.28 0.064 92. BD*( 1)Mn 1 - O 3 / 45. RY*( 15)Mn 1 0.97 1.42 0.073 92. BD*( 1)Mn 1 - O 3 / 67. RY*( 9) O 3 0.63 1.98 0.069 92. BD*( 1)Mn 1 - O 3 / 90. BD*( 2)Mn 1 - O 2 15.32 0.02 0.024 92. BD*( 1)Mn 1 - O 3 / 93. BD*( 2)Mn 1 - O 3 0.66 0.16 0.017 92. BD*( 1)Mn 1 - O 3 / 95. BD*( 2)Mn 1 - O 4 28.74 0.19 0.126 92. BD*( 1)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 16.92 0.21 0.103 93. BD*( 2)Mn 1 - O 3 / 22. LP*( 1)Mn 1 23.50 0.14 0.107 93. BD*( 2)Mn 1 - O 3 / 32. RY*( 2)Mn 1 0.52 1.73 0.089 93. BD*( 2)Mn 1 - O 3 / 37. RY*( 7)Mn 1 1.02 1.95 0.133 93. BD*( 2)Mn 1 - O 3 / 38. RY*( 8)Mn 1 1.73 2.45 0.196 93. BD*( 2)Mn 1 - O 3 / 39. RY*( 9)Mn 1 1.50 0.12 0.040 93. BD*( 2)Mn 1 - O 3 / 40. RY*( 10)Mn 1 3.88 0.12 0.064 93. BD*( 2)Mn 1 - O 3 / 41. RY*( 11)Mn 1 1.78 0.12 0.043 93. BD*( 2)Mn 1 - O 3 / 43. RY*( 13)Mn 1 1.53 16.11 0.473 93. BD*( 2)Mn 1 - O 3 / 44. RY*( 14)Mn 1 0.72 0.90 0.077 93. BD*( 2)Mn 1 - O 3 / 59. RY*( 1) O 3 0.65 1.33 0.088 93. BD*( 2)Mn 1 - O 3 / 95. BD*( 2)Mn 1 - O 4 37.88 0.03 0.079 93. BD*( 2)Mn 1 - O 3 / 96. BD*( 1)Mn 1 - O 5 15.39 0.05 0.066 94. BD*( 1)Mn 1 - O 4 / 22. LP*( 1)Mn 1 3.22 0.30 0.047 94. BD*( 1)Mn 1 - O 4 / 31. RY*( 1)Mn 1 1.28 2.20 0.103 94. BD*( 1)Mn 1 - O 4 / 40. RY*( 10)Mn 1 8.01 0.28 0.091 94. BD*( 1)Mn 1 - O 4 / 41. RY*( 11)Mn 1 0.81 0.28 0.029 94. BD*( 1)Mn 1 - O 4 / 46. RY*( 16)Mn 1 0.99 1.42 0.073 94. BD*( 1)Mn 1 - O 4 / 73. RY*( 5) O 4 0.51 1.95 0.062 94. BD*( 1)Mn 1 - O 4 / 78. RY*( 10) O 4 0.66 1.98 0.070 94. BD*( 1)Mn 1 - O 4 / 90. BD*( 2)Mn 1 - O 2 905.10 0.02 0.175 94. BD*( 1)Mn 1 - O 4 / 91. BD*( 3)Mn 1 - O 2 6.96 0.09 0.040 94. BD*( 1)Mn 1 - O 4 / 93. BD*( 2)Mn 1 - O 3 28.52 0.16 0.110 94. BD*( 1)Mn 1 - O 4 / 95. BD*( 2)Mn 1 - O 4 4.94 0.19 0.051 94. BD*( 1)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 16.39 0.21 0.100 95. BD*( 2)Mn 1 - O 4 / 22. LP*( 1)Mn 1 2.69 0.11 0.033 95. BD*( 2)Mn 1 - O 4 / 35. RY*( 5)Mn 1 0.53 1.83 0.102 95. BD*( 2)Mn 1 - O 4 / 36. RY*( 6)Mn 1 0.62 1.64 0.104 95. BD*( 2)Mn 1 - O 4 / 38. RY*( 8)Mn 1 1.47 2.42 0.197 95. BD*( 2)Mn 1 - O 4 / 39. RY*( 9)Mn 1 4.34 0.08 0.063 95. BD*( 2)Mn 1 - O 4 / 40. RY*( 10)Mn 1 2.91 0.08 0.051 95. BD*( 2)Mn 1 - O 4 / 41. RY*( 11)Mn 1 3.16 0.08 0.054 95. BD*( 2)Mn 1 - O 4 / 43. RY*( 13)Mn 1 1.29 16.07 0.475 95. BD*( 2)Mn 1 - O 4 / 44. RY*( 14)Mn 1 0.63 0.87 0.077 95. BD*( 2)Mn 1 - O 4 / 69. RY*( 1) O 4 0.57 1.29 0.089 95. BD*( 2)Mn 1 - O 4 / 96. BD*( 1)Mn 1 - O 5 41.60 0.02 0.071 96. BD*( 1)Mn 1 - O 5 / 22. LP*( 1)Mn 1 3.86 0.09 0.036 96. BD*( 1)Mn 1 - O 5 / 32. RY*( 2)Mn 1 1.40 1.68 0.166 96. BD*( 1)Mn 1 - O 5 / 38. RY*( 8)Mn 1 1.34 2.40 0.197 96. BD*( 1)Mn 1 - O 5 / 39. RY*( 9)Mn 1 4.04 0.06 0.056 96. BD*( 1)Mn 1 - O 5 / 40. RY*( 10)Mn 1 4.26 0.06 0.057 96. BD*( 1)Mn 1 - O 5 / 41. RY*( 11)Mn 1 5.83 0.06 0.067 96. BD*( 1)Mn 1 - O 5 / 43. RY*( 13)Mn 1 1.17 16.05 0.476 96. BD*( 1)Mn 1 - O 5 / 44. RY*( 14)Mn 1 0.58 0.85 0.077 96. BD*( 1)Mn 1 - O 5 / 79. RY*( 1) O 5 0.52 1.27 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O4Mn) 1. BD ( 1)Mn 1 - O 2 1.93936 -0.14992 92(g),95(g),96(g),90(g) 39(g) 2. BD ( 2)Mn 1 - O 2 1.93126 -0.14659 94(g),93(g),96(g),95(g) 40(g),90(g),91(g) 3. BD ( 3)Mn 1 - O 2 1.93095 -0.39800 93(g),95(g),96(g),22(g) 91(g),43(g),38(g),94(g) 4. BD ( 1)Mn 1 - O 3 1.93943 -0.14994 89(g),95(g),96(g),90(g) 39(g) 5. BD ( 2)Mn 1 - O 3 1.89673 -0.39860 91(g),95(g),90(g),96(g) 93(g),94(g),22(g),43(g) 38(g) 6. BD ( 1)Mn 1 - O 4 1.92518 -0.14483 90(g),93(g),96(g),95(g) 91(g),40(g),92(g),89(g) 37(g) 7. BD ( 2)Mn 1 - O 4 1.88054 -0.39933 91(g),93(g),92(g),89(g) 96(g),95(g),43(g),90(g) 38(g),31(g) 8. BD ( 1)Mn 1 - O 5 1.86038 -0.39606 91(g),94(g),93(g),95(g) 89(g),92(g),96(g),90(g) 43(g),38(g) 9. CR ( 1)Mn 1 2.00000 -228.62186 10. CR ( 2)Mn 1 2.00000 -31.55375 11. CR ( 3)Mn 1 1.99987 -5.64416 91(g),93(g),95(g),96(g) 12. CR ( 4)Mn 1 2.00000 -23.38332 13. CR ( 5)Mn 1 1.99072 -1.99828 91(g),93(g),95(g),96(g) 22(g) 14. CR ( 6)Mn 1 2.00000 -23.38332 15. CR ( 7)Mn 1 1.99072 -1.99828 91(g),93(g),96(g),95(g) 22(g) 16. CR ( 8)Mn 1 2.00000 -23.38332 17. CR ( 9)Mn 1 1.99072 -1.99828 91(g),95(g),93(g),96(g) 18. CR ( 1) O 2 1.99993 -18.73135 22(v) 19. CR ( 1) O 3 1.99993 -18.73135 22(v),90(v),94(v) 20. CR ( 1) O 4 1.99993 -18.73135 92(v),89(v),90(v) 21. CR ( 1) O 5 1.99993 -18.73135 94(v),89(v),92(v),90(v) 22. LP*( 1)Mn 1 0.28313 0.49811 39(g),41(g),91(g),40(g) 93(g),36(g),96(g),95(g) 94(g),90(g),55(v),71(v) 81(v),56(v),35(g),62(v) 23. LP ( 1) O 2 1.91339 -0.73560 22(v),36(v),91(g),94(v) 93(v),43(v),35(v),95(v) 90(g),33(v),96(v) 24. LP ( 1) O 3 1.91339 -0.73560 22(v),90(v),94(v),93(g) 91(v),32(v),37(v),31(v) 43(v),35(v),33(v) 25. LP ( 2) O 3 1.60862 -0.08193 90(v),22(v),91(v),46(v) 37(v),93(g),40(v) 26. LP ( 1) O 4 1.91339 -0.73560 92(v),89(v),95(g),90(v) 94(g),22(v),31(v),36(v) 35(v),43(v),91(v),37(v) 32(v),33(v) 27. LP ( 2) O 4 1.60862 -0.08193 22(v),89(v),92(v),90(v) 91(v),93(v),45(v),34(v) 94(g) 28. LP ( 1) O 5 1.91339 -0.73560 96(g),94(v),89(v),92(v) 90(v),32(v),22(v),35(v) 43(v),33(v),91(v) 29. LP ( 2) O 5 1.60862 -0.08193 22(v),89(v),94(v),91(v) 90(v),92(v),45(v),36(v) 93(v),41(v),34(v) 30. LP ( 3) O 5 1.60862 -0.08193 94(v),92(v),22(v),89(v) 90(v),46(v),37(v),93(v) 31(v) 31. RY*( 1)Mn 1 0.00559 2.40044 32. RY*( 2)Mn 1 0.00363 2.09209 33. RY*( 3)Mn 1 0.00359 0.65403 34. RY*( 4)Mn 1 0.00277 2.61715 35. RY*( 5)Mn 1 0.00274 2.22037 36. RY*( 6)Mn 1 0.00236 2.02908 37. RY*( 7)Mn 1 0.00215 2.31002 38. RY*( 8)Mn 1 0.00003 2.81058 39. RY*( 9)Mn 1 0.00002 0.47481 40. RY*( 10)Mn 1 0.00002 0.47481 41. RY*( 11)Mn 1 0.00002 0.47477 42. RY*( 12)Mn 1 0.00001 2.48801 43. RY*( 13)Mn 1 0.00000 16.46293 44. RY*( 14)Mn 1 0.00000 1.26062 45. RY*( 15)Mn 1 0.00000 1.61580 46. RY*( 16)Mn 1 0.00000 1.61580 47. RY*( 17)Mn 1 0.00001 2.48805 48. RY*( 18)Mn 1 0.00001 2.48801 49. RY*( 1) O 2 0.00048 1.68276 50. RY*( 2) O 2 0.00019 1.93004 51. RY*( 3) O 2 0.00011 1.21836 52. RY*( 4) O 2 0.00011 1.21836 53. RY*( 5) O 2 0.00005 2.15269 54. RY*( 6) O 2 0.00005 2.15269 55. RY*( 7) O 2 0.00001 3.76892 56. RY*( 8) O 2 0.00002 1.94051 57. RY*( 9) O 2 0.00001 2.18021 58. RY*( 10) O 2 0.00001 2.18020 59. RY*( 1) O 3 0.00048 1.68276 60. RY*( 2) O 3 0.00019 1.93004 61. RY*( 3) O 3 0.00011 1.21825 62. RY*( 4) O 3 0.00011 1.20972 63. RY*( 5) O 3 0.00004 2.15594 64. RY*( 6) O 3 0.00005 2.15381 65. RY*( 7) O 3 0.00001 3.76931 66. RY*( 8) O 3 0.00002 1.94012 67. RY*( 9) O 3 0.00001 2.18021 68. RY*( 10) O 3 0.00001 2.18464 69. RY*( 1) O 4 0.00048 1.68276 70. RY*( 2) O 4 0.00019 1.93004 71. RY*( 3) O 4 0.00011 1.20961 72. RY*( 4) O 4 0.00011 1.21836 73. RY*( 5) O 4 0.00005 2.15348 74. RY*( 6) O 4 0.00004 2.15627 75. RY*( 7) O 4 0.00002 1.87842 76. RY*( 8) O 4 0.00001 3.83073 77. RY*( 9) O 4 0.00001 2.18470 78. RY*( 10) O 4 0.00001 2.18042 79. RY*( 1) O 5 0.00048 1.68276 80. RY*( 2) O 5 0.00019 1.93004 81. RY*( 3) O 5 0.00011 1.20961 82. RY*( 4) O 5 0.00011 1.20961 83. RY*( 5) O 5 0.00004 2.15706 84. RY*( 6) O 5 0.00004 2.15706 85. RY*( 7) O 5 0.00001 3.84026 86. RY*( 8) O 5 0.00002 1.86916 87. RY*( 9) O 5 0.00001 2.18465 88. RY*( 10) O 5 0.00001 2.18465 89. BD*( 1)Mn 1 - O 2 0.41303 0.19789 92(g),94(g),95(g),96(g) 90(g),39(g),41(g),45(g) 57(g),34(g),31(g) 90. BD*( 2)Mn 1 - O 2 0.39456 0.21695 94(g),93(g),96(g),40(g) 92(g),89(g),95(g),91(g) 22(g),41(g),37(g),46(g) 39(g),58(g) 91. BD*( 3)Mn 1 - O 2 0.23047 0.29358 93(g),22(g),95(g),96(g) 94(g),90(g),38(g),36(g) 43(g),40(g),44(g),39(g) 49(g),41(g) 92. BD*( 1)Mn 1 - O 3 0.41269 0.19811 89(g),94(g),95(g),96(g) 90(g),39(g),41(g),45(g) 67(g),34(g),31(g) 93. BD*( 2)Mn 1 - O 3 0.17588 0.35766 91(g),95(g),90(g),22(g) 96(g),94(g),40(g),41(g) 38(g),43(g),39(g),37(g) 44(g),59(g),32(g) 94. BD*( 1)Mn 1 - O 4 0.42087 0.19958 90(g),92(g),89(g),93(g) 96(g),40(g),91(g),95(g) 22(g),31(g),46(g),41(g) 78(g),73(g) 95. BD*( 2)Mn 1 - O 4 0.14709 0.39068 96(g),93(g),91(g),92(g) 89(g),39(g),41(g),40(g) 90(g),38(g),43(g),94(g) 22(g),44(g),36(g),69(g) 35(g) 96. BD*( 1)Mn 1 - O 5 0.13158 0.41169 95(g),91(g),93(g),41(g) 40(g),89(g),92(g),39(g) 94(g),90(g),32(g),38(g) 22(g),43(g),44(g),79(g) ------------------------------- Total Lewis 55.36362 ( 95.4545%) Valence non-Lewis 2.60931 ( 4.4988%) Rydberg non-Lewis 0.02708 ( 0.0467%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 -1.00000 Sorting of NBOs: 9 10 16 12 14 19 18 20 21 11 Sorting of NBOs: 17 13 15 24 28 26 23 7 5 3 Sorting of NBOs: 8 4 1 2 6 27 30 29 25 89 Sorting of NBOs: 92 94 90 91 93 95 96 41 40 39 Sorting of NBOs: 22 33 82 81 71 62 61 72 52 51 Sorting of NBOs: 44 46 45 69 49 59 79 86 75 80 Sorting of NBOs: 60 50 70 66 56 36 32 53 54 73 Sorting of NBOs: 64 63 74 84 83 58 67 57 78 68 Sorting of NBOs: 87 88 77 35 37 31 42 48 47 34 Sorting of NBOs: 38 55 65 76 85 43 Reordering of NBOs for storage: 9 10 16 12 14 19 18 20 21 11 Reordering of NBOs for storage: 17 13 15 24 28 26 23 7 5 3 Reordering of NBOs for storage: 8 4 1 2 6 27 30 29 25 89 Reordering of NBOs for storage: 92 94 90 91 93 95 96 22 41 40 Reordering of NBOs for storage: 39 33 82 81 71 62 61 72 52 51 Reordering of NBOs for storage: 44 46 45 69 49 59 79 86 75 80 Reordering of NBOs for storage: 60 50 70 66 56 36 32 53 54 73 Reordering of NBOs for storage: 64 63 74 84 83 58 67 57 78 68 Reordering of NBOs for storage: 87 88 77 35 37 31 42 48 47 34 Reordering of NBOs for storage: 38 55 65 76 85 43 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR LP LP LP LP BD BD BD Labels of output orbitals: BD BD BD BD BD LP LP LP LP BD* BD* BD* BD* BD* BD* BD* BD* LP* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Wed Oct 5 15:52:23 2016, MaxMem= 3221225472 cpu: 13.7 (Enter /home/Andriy.Zhugayevych/local/gaussian/g09/l9999.exe) 1\1\GINC-NODE11\SP\RB3LYP\6-31G(d)\Mn1O4(1-)\ROOT\05-Oct-2016\0\\#P B3 LYP 6-31G* gfprint pop(NBO,SaveNBOs) Density\\\-1,1\Mn,0,0.,0.,0.\O,0, 0.920665,0.920665,0.920665\O,0,-0.920665,-0.920665,0.920665\O,0,-0.920 665,0.920665,-0.920665\O,0,0.920665,-0.920665,-0.920665\\Version=ES64L -G09RevD.01\State=1-A1\HF=-1451.8408833\RMSD=3.468e-09\Dipole=0.,0.,0. \Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(Mn1),4C3(O1)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 27.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 5 15:52:23 2016.