:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00002:   2   -4.170124   -4.168655  2.00000000
:BAN00003:   3   -4.169581   -4.168655  2.00000000
:BAN00004:   4   -1.002793   -0.892815  2.00000000
:BAN00005:   5   -0.097428    0.266534  2.00000000
:BAN00006:   6    0.028021    0.266534  2.00000000
:BAN00007:   7    0.082935    0.266534  2.00000000
:BAN00008:   8    0.291105    0.419996  2.00000000
:BAN00009:   9    0.360875    0.435272  2.00000000
:BAN00010:  10    0.360875    0.445473  2.00000000
:BAN00011:  11    0.384572    0.586392  1.54333959
:BAN00012:  12    0.384572    0.586392  0.45666041
:BAN00013:  13    0.606021    1.154405  0.00000000
:BAN00014:  14    1.160590    1.800111  0.00000000
:BAN00015:  15    1.265777    1.918021  0.00000000
:BAN00016:  16    1.492854    1.927820  0.00000000
:BAN00017:  17    1.703568    1.997233  0.00000000
        Energy to separate low and high energystates:   -0.14743


:NOE  : NUMBER OF ELECTRONS          =  22.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.49485




:POS001: ATOM    1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ= 28.000  Ni1       

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

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =    14.439075
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 0.2035 6.1859 8.0148 0.0281 0.0000 0.0000 0.0000 2.4974 5.5174 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:  0.0236 -0.9446    6.0100 -4.1547    0.0268 -0.9046    0.0037 -0.9146
        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:  0.1799  0.0719    0.1758  0.1033    7.9880  0.3825    0.0244  0.2023




:POS002: ATOM    2 POSITION = 0.50000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=  8.000  O 1       

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

:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     5.772553
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.7633 3.9540 0.0425 0.0091 0.0000 0.0000 0.0000 0.0194 0.0231 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:  1.6987 -0.9171    0.0024 -2.1088    0.0007 -3.4021    0.0003 -3.8004
        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:  0.0646  0.3168    3.9517  0.1251    0.0418  0.3515    0.0088  0.3590

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =      22.000000

:SUM  : SUM OF EIGENVALUES =         -22.994288557