:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370382 0.421700 2.00000000 :BAN00039: 39 0.378972 0.441499 2.00000000 :BAN00040: 40 0.401010 0.443318 2.00000000 :BAN00041: 41 0.413537 0.460552 2.00000000 :BAN00042: 42 0.442578 0.496610 2.00000000 :BAN00043: 43 0.452476 0.530323 2.00000000 :BAN00044: 44 0.460594 0.548030 1.98179454 :BAN00045: 45 0.496662 0.559082 1.93229253 :BAN00046: 46 0.498571 0.559082 1.90568932 :BAN00047: 47 0.516355 0.658597 0.09583059 :BAN00048: 48 0.519905 0.681920 0.08439301 :BAN00049: 49 0.595686 0.754853 0.00000000 :BAN00050: 50 0.596142 0.754853 0.00000000 :BAN00051: 51 0.744298 0.834963 0.00000000 :BAN00052: 52 0.783073 0.836167 0.00000000 :BAN00053: 53 0.821860 0.841565 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :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 = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2006 0.0260 2.1174 4.3040 0.0000 1.3128 1.2904 1.1593 2.4382 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: 0.0868 -0.2371 6.0619 -3.3019 0.0718 -0.2230 0.0061 -0.4353 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: 0.3066 0.3811 0.3595 0.3961 6.1287 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.922851 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 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: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 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: 0.0797 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877055 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :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 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 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 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208752 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498996 :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 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 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 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 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 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366749 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838070051