:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00012:  12    0.580554    0.815941  1.00000000
:BAN00013:  13    0.708788    0.857398  1.00000000
:BAN00014:  14    0.708788    0.857398  1.00000000
:BAN00015:  15    0.714821    0.927041  1.00000000
:BAN00016:  16    0.714821    0.927041  1.00000000
:BAN00017:  17    0.907492    0.987585  1.00000000
:BAN00018:  18    0.907492    0.987585  1.00000000
:BAN00019:  19    0.989472    1.082173  0.83789576
:BAN00020:  20    0.989472    1.082173  0.83789576
:BAN00021:  21    1.000751    1.082173  0.66210424
:BAN00022:  22    1.000751    1.082173  0.66210424
:BAN00023:  23    1.061255    1.084369  0.00000000
:BAN00024:  24    1.061255    1.084369  0.00000000
:BAN00025:  25    1.071448    1.144350  0.00000000
:BAN00026:  26    1.071448    1.144350  0.00000000
:BAN00027:  27    1.080305    1.160379  0.00000000
        Energy to separate low and high energystates:    0.53055


:NLDA  : NUMBER OF ELECTRONS          =  21.000

:FLDA  : F E R M I - ENERGY           =   1.50553




:POS001: AT.NR.   1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1

       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4




:POS002: AT.NR.   2 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1

       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4


:NOE  : NUMBER OF ELECTRONS          =  21.000

:FER  : F E R M I - ENERGY           =   0.95177

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    12.632989
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 2.0481 5.4009 0.6004 4.5740 0.0000 0.0000 0.0000 0.3370 0.2811 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  1.9661 -2.3521    5.1072 -0.4108    0.0462  0.0136    0.0182  0.0526
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH001:  0.0820  0.7210    0.2937  0.7913    0.5543  0.7868    4.5559  0.9962

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     5.507322
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.7433 3.6404 0.0890 0.0250 0.0000 0.0000 0.0000 0.0675 0.0477 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL002:  1.7112 -0.0017    0.1397 -0.2822    0.0345 -0.3477    0.0105 -0.4150
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH002:  0.0321  0.7981    3.5007  0.7702    0.0545  0.9259    0.0144  0.9227

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      20.803043

:SUM  : SUM OF EIGENVALUES =           4.717080822