:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.369616 0.421797 2.00000000 :BAN00039: 39 0.378314 0.439569 2.00000000 :BAN00040: 40 0.401603 0.441287 2.00000000 :BAN00041: 41 0.413991 0.458251 2.00000000 :BAN00042: 42 0.440535 0.494388 2.00000000 :BAN00043: 43 0.451316 0.527767 2.00000000 :BAN00044: 44 0.460386 0.546805 1.98158481 :BAN00045: 45 0.494444 0.557333 1.93402794 :BAN00046: 46 0.496474 0.557333 1.90555283 :BAN00047: 47 0.514647 0.657725 0.09555043 :BAN00048: 48 0.517873 0.681843 0.08328398 :BAN00049: 49 0.593442 0.754245 0.00000000 :BAN00050: 50 0.593908 0.754245 0.00000000 :BAN00051: 51 0.743763 0.835593 0.00000000 :BAN00052: 52 0.783545 0.836906 0.00000000 :BAN00053: 53 0.822346 0.842273 0.00000000 Energy to separate low and high energystates: 0.16777 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04045 :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 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 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 = 0.75000 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 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 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 = 92.000 :FER : F E R M I - ENERGY = 0.63238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4237 6.1927 0.0261 2.1184 4.3053 0.0000 1.2978 1.2752 1.1686 2.4511 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: 0.0872 -0.2372 6.0622 -3.3043 0.0723 -0.2228 0.0061 -0.4354 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: 0.3076 0.3809 0.3615 0.3958 6.1204 0.4813 0.0200 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.954050 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.827218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.603510.0174 0.0102 0.5399 1.0635 0.0000 2.0029 2.0055 2.0036 4.0055 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: 1.1129 -0.1959 0.0128 -0.3714 9.9609 -1.9677 0.0003 -1.6817 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: 0.0810 0.3912 1.5906 0.3956 0.0566 0.4679 0.0099 0.4772 :VZZ002: EFG INSIDE SPHERE 2 = -1.795972 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 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: 1.8572 -0.6978 0.1706 -0.5863 0.0298 -0.6594 0.0089 -0.6938 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 0.3738 4.3257 0.3053 0.0153 0.3527 0.0038 0.3374 :VZZ003: EFG INSIDE SPHERE 3 = 1.209457 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499129 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1630 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 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: 1.8521 -1.7068 4.7716 -0.5227 0.0198 -0.5695 0.0061 -0.5941 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: 0.0478 0.3357 0.2737 0.3279 0.3642 0.3260 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.495498 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.831912690