:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
:GAP  : -99999.   Ry = -9999.    eV  ( metallic )
         Bandranges (emin - emax) and occupancy:
:BAN00013:  13    0.129293    0.249274  2.00000000
:BAN00014:  14    0.154492    0.249274  2.00000000
:BAN00015:  15    0.186132    0.382685  2.00000000
:BAN00016:  16    0.198943    0.382685  2.00000000
:BAN00017:  17    0.198943    0.394896  2.00000000
:BAN00018:  18    0.341779    0.477632  2.00000000
:BAN00019:  19    0.367976    0.477632  2.00000000
:BAN00020:  20    0.401238    0.480071  2.00000000
:BAN00021:  21    0.569219    0.743903  0.72119818
:BAN00022:  22    0.570696    0.744217  0.15301975
:BAN00023:  23    0.570696    0.744217  0.12578207
:BAN00024:  24    0.735301    1.020339  0.00000000
:BAN00025:  25    0.735301    1.031811  0.00000000
:BAN00026:  26    0.904246    1.098577  0.00000000
:BAN00027:  27    0.904246    1.124792  0.00000000
:BAN00028:  28    0.991210    1.210100  0.00000000
        Energy to separate low and high energystates:    0.05526


:NOE  : NUMBER OF ELECTRONS          =  41.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6343854302




:POS001: ATOM    1 POSITION = 0.50000 0.50000 0.50000  MULTIPLICITY = 1  ZZ= 23.000  V         

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

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =    10.499635
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 2.1036 6.0344 2.3031 0.0478 0.0000 0.0000 0.0000 0.8625 1.4406 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:  2.0036 -4.1549    5.8524 -2.2647    0.0750 -0.7271    0.0072 -0.7241
        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:  0.1000  0.1723    0.1820  0.2571    2.2281  0.3508    0.0406  0.3560




:POS002: ATOM    2 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ= 38.000  Sr        

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

:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =     7.869573
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.9955 5.6428 0.1997 0.0255 0.0000 0.0000 0.0000 0.0605 0.1392 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:  1.9539 -1.8951    5.4665 -0.5817    0.0082 -0.7348    0.0020 -0.7251
        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:  0.0416  0.2314    0.1763  0.2725    0.1915  0.3141    0.0235  0.3509




:POS003: ATOM   -3 POSITION = 0.00000 0.50000 0.50000  MULTIPLICITY = 3  ZZ=  8.000  O         

       LMMAX  6
       LM=   0 0  2 0  4 0  4 4  6 0  6 4

:CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE   3 =     5.346203
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ 
:QTL003: 1.6245 3.7028 0.0148 0.0031 1.2267 2.4761 0.0000 0.0041 0.0007 0.0008 0.0093 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
:EPL003:  1.6044 -0.7458    0.0187 -1.3013    0.0036 -1.9080    0.0010 -2.2697
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH003:  0.0200  0.3175    3.6841  0.3064    0.0112  0.4093    0.0021  0.2615
:VZZ003: EFG INSIDE SPHERE   3 =     1.432334      UP TO R =   1.65000

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =      41.000000

:SUM  : SUM OF EIGENVALUES =         -28.031330613