:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5


:NLDA  : NUMBER OF ELECTRONS          =  22.000

:FLDA  : F E R M I - ENERGY           =   0.00000




: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          =  22.000

:FER  : F E R M I - ENERGY           =   0.49485

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    14.256935
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 0.2366 6.2236 7.7593 0.0301 0.0000 0.0000 0.0000 2.1171 5.6422 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:  0.0308 -0.7755    6.0141 -4.2686    0.4892 -0.0805    0.0039 -0.8147
        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:  0.2058  0.3085    0.2095  0.3196    7.2701  0.2040    0.0262  0.3057

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     5.909507
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.7345 4.1301 0.0332 0.0085 0.0000 0.0000 0.0000 0.0137 0.0195 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:  1.6702 -0.8432    0.0211 -0.2588    0.0009 -2.4370    0.0009 -1.1883
        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:  0.0643  0.3526    4.1091  0.3244    0.0323  0.2791    0.0075  0.2252

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      22.005815

:SUM  : SUM OF EIGENVALUES =         -23.861068848

:XSUM : SUM OF EIGENVALUES =         -29.923620537