:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.401173 0.445367 2.00000000 :BAN00029: 29 0.408979 0.471216 2.00000000 :BAN00030: 30 0.425505 0.471216 2.00000000 :BAN00031: 31 0.461944 0.545546 2.00000000 :BAN00032: 32 0.519475 0.585459 2.00000000 :BAN00033: 33 0.531929 0.618838 2.00000000 :BAN00034: 34 0.531929 0.638197 1.96844961 :BAN00035: 35 0.581503 0.646616 1.91117639 :BAN00036: 36 0.588665 0.646616 1.83082551 :BAN00037: 37 0.611461 0.737408 0.16817068 :BAN00038: 38 0.611910 0.745797 0.12137780 :BAN00039: 39 0.695825 0.796737 0.00000000 :BAN00040: 40 0.695825 0.820837 0.00000000 :BAN00041: 41 0.812422 0.859484 0.00000000 :BAN00042: 42 0.822458 0.864154 0.00000000 :BAN00043: 43 0.851831 0.871143 0.00000000 Energy to separate low and high energystates: 0.18712 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.63170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 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 = 12.960115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3285 6.3425 6.2601 0.0232 2.0831 4.2594 0.0000 1.3046 1.3225 1.0550 2.5780 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: 0.0901 -0.1770 6.0543 -3.1933 0.0774 -0.1260 0.0050 -0.1605 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: 0.2385 0.3224 0.2882 0.4099 6.1826 0.5263 0.0182 0.4214 :VZZ001: EFG INSIDE SPHERE 1 = -0.627998 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 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 = 2.866667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1133 1.6343 0.1055 0.0112 0.5518 1.0825 0.0000 0.0186 0.0253 0.0257 0.0359 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: 1.0513 -0.1390 0.0136 -0.3905 0.0014 -1.4842 0.0004 -2.0399 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: 0.0620 0.3912 1.6208 0.3877 0.1041 0.5256 0.0108 0.5476 :VZZ002: EFG INSIDE SPHERE 2 = -0.990393 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4934 0.0471 0.0133 1.4807 3.0127 0.0000 0.0043 0.0137 0.0060 0.0231 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: 1.8552 -0.6823 0.1825 -0.5625 0.0311 -0.6388 0.0093 -0.6722 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: 0.0055 0.3877 4.3109 0.3757 0.0160 0.3912 0.0040 0.3866 :VZZ003: EFG INSIDE SPHERE 3 = 1.260580 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.441786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8916 5.0056 0.3762 0.1616 1.6691 3.3364 0.0000 0.0452 0.0472 0.0936 0.1902 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 :EPL004: 1.8438 -1.6820 4.7207 -0.4991 0.0206 -0.5401 0.0063 -0.5677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0477 0.3423 0.2849 0.3874 0.3556 0.3708 0.1552 0.4287 :VZZ004: EFG INSIDE SPHERE 4 = -0.062760 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000000 :SUM : SUM OF EIGENVALUES = -39.157999125