: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 =    13.137123
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL001: 0.3767 6.3928 6.3329 0.0273 2.1064 4.2863 0.0000 1.4101 1.2773 1.1968 2.4486 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:  0.0853 -0.4488    6.0609 -3.4481    0.0688 -0.4406    0.0063 -0.6618
        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:  0.2913  0.0988    0.3319  0.1997    6.2642  0.2814    0.0210  0.2122
:VZZ001: EFG INSIDE SPHERE   1 =    -0.394249      UP TO R =   2.38000
 
 
 
 
:POS002: AT.NR.  -2 POSITION = 0.00000 0.00000 0.64690  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 =    12.711616
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL002: 1.1965 1.489210.0125 0.0109 0.5109 0.9782 0.0000 2.0033 2.0037 2.0022 4.0034 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:  1.1243 -0.4073    0.0107 -0.5738    9.9584 -2.2020    0.0004 -2.3170
        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:  0.0722  0.1662    1.4785  0.1709    0.0542  0.2622    0.0106  0.3042
:VZZ002: EFG INSIDE SPHERE   2 =    -3.627911      UP TO R =   2.11000
 
 
 
 
: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 =     7.718783
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
:QTL003: 1.9849 5.6750 0.0551 0.0032 1.8948 3.7803 0.0000 0.0091 0.0147 0.0030 0.0282 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:  1.9605 -1.8654    5.6090 -0.6560    0.0022 -0.4178    0.0003 -0.4260
        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:  0.0243  0.1360    0.0661  0.1609    0.0528  0.2173    0.0030  0.2233
:VZZ003: EFG INSIDE SPHERE   3 =    -1.396296      UP TO R =   2.50000
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      67.000000
 
:SUM  : SUM OF EIGENVALUES =         -89.787451828