:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.445546 0.496730 2.00000000 :BAN00023: 23 0.449803 0.501703 2.00000000 :BAN00024: 24 0.470599 0.516321 2.00000000 :BAN00025: 25 0.480550 0.557503 2.00000000 :BAN00026: 26 0.498216 0.558427 2.00000000 :BAN00027: 27 0.521321 0.586628 2.00000000 :BAN00028: 28 0.546223 0.627073 2.00000000 :BAN00029: 29 0.554608 0.644979 2.00000000 :BAN00030: 30 0.569917 0.647051 2.00000000 :BAN00031: 31 0.573267 0.688087 2.00000000 :BAN00032: 32 0.625348 0.876305 1.00000000 :BAN00033: 33 0.775237 0.931501 0.00000000 :BAN00034: 34 0.875394 0.936103 0.00000000 :BAN00035: 35 0.907160 0.939188 0.00000000 :BAN00036: 36 0.936924 0.954681 0.00000000 :BAN00037: 37 0.938016 0.957958 0.00000000 Energy to separate low and high energystates: 0.10128 :NLDA : NUMBER OF ELECTRONS = 63.000 :FLDA : F E R M I - ENERGY = 1.22518 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 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 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 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 :NOE : NUMBER OF ELECTRONS = 63.000 :FER : F E R M I - ENERGY = 0.64944 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 15.072752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1994 6.1718 8.6751 0.0215 2.0261 4.1457 0.0000 1.8487 1.8536 1.3032 3.6696 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: 0.0301 -0.6593 6.0029 -4.3975 0.0459 -0.5787 0.0037 -0.5838 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: 0.1693 0.2988 0.1689 0.4499 8.6293 0.4909 0.0178 0.4914 :VZZ001: EFG INSIDE SPHERE 1 = -12.380700 UP TO R = 1.88000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.383224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.8866 5.0310 0.3195 0.1409 1.6888 3.3423 0.0000 0.0934 0.0594 0.0441 0.1226 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: 1.8446 -1.6115 4.7598 -0.4206 0.0122 -0.5464 0.0037 -0.5265 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: 0.0419 0.4801 0.2713 0.4896 0.3073 0.4833 0.1372 0.5039 :VZZ002: EFG INSIDE SPHERE 2 = -17.464057 UP TO R = 2.34000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.411941 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6313 3.7553 0.0194 0.0044 1.1934 1.2988 1.2631 0.0027 0.0053 0.0049 0.0048 0.0017 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: 1.5973 -0.6229 0.0339 -0.5179 0.0029 -0.8981 0.0005 -1.7428 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: 0.0341 0.5419 3.7214 0.4642 0.0165 0.5399 0.0040 0.4761 VXX VYY VZZ UP TO R :VZZ003: 5.29993 -4.12699 -1.17294 1.670 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.304207 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.6384 3.6586 0.0061 0.0009 1.2547 2.4039 0.0000 0.0032 0.0009 0.0003 0.0017 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: 1.6241 -0.5384 0.0403 -0.4535 0.0029 -0.5195 0.0005 -0.5550 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: 0.0143 0.4271 3.6183 0.5027 0.0032 0.4644 0.0004 0.4657 :VZZ004: EFG INSIDE SPHERE 4 = -2.862860 UP TO R = 1.67000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.001058 :SUM : SUM OF EIGENVALUES = -26.842368558