:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
 
 
 
 
:POS001: AT.NR.  -1 POSITION = 0.50000 0.00000 0.25000  MULTIPLICITY =  2
 
       LMMAX  8
       LM=   0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    13.184158
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 0.3626 6.3998 6.3871 0.0272 2.1102 4.2896 0.0000 1.3135 1.3603 1.1422 2.5709 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:  0.0817 -0.3209    6.0583 -3.2889    0.0631 -0.3190    0.0063 -0.5463
        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:  0.2811  0.2221    0.3415  0.3287    6.3240  0.4392    0.0209  0.3435
:VZZ001: EFG INSIDE SPHERE   1 =     0.991936      UP TO R =   2.39000
 
 
 
 
:POS002: AT.NR.  -2 POSITION = 0.00000 0.00000 0.64000  MULTIPLICITY =  2
 
       LMMAX 10
       LM=   0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4
 
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    12.771817
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL002: 1.1869 1.545310.0245 0.0124 0.5140 1.0312 0.0000 2.0065 2.0073 2.0064 4.0046 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:  1.1273 -0.2800    0.0082 -0.5645    9.9596 -2.0652    0.0004 -2.1123
        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:  0.0596  0.3133    1.5370  0.2936    0.0648  0.4295    0.0121  0.4624
:VZZ002: EFG INSIDE SPHERE   2 =    -0.030372      UP TO R =   2.12000
 
 
 
 
:POS003: AT.NR.  -3 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1
 
       LMMAX  6
       LM=   0 0  2 0  4 0  4 4  6 0  6 4
 
:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =     7.836671
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL003: 2.0001 5.6167 0.2097 0.0089 1.8759 3.7410 0.0000 0.0380 0.0470 0.0260 0.0987 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:  1.9552 -2.0801    5.5143 -0.7634    0.0068 -0.2815    0.0007 -0.3063
        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:  0.0450  0.2422    0.1024  0.2929    0.2030  0.3605    0.0082  0.3609
:VZZ003: EFG INSIDE SPHERE   3 =    -3.884302      UP TO R =   2.50000
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      67.999983
 
:SUM  : SUM OF EIGENVALUES =         -82.022195946