:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00048: 48 0.725766 0.856791 1.00000000 :BAN00049: 49 0.753697 0.874660 1.00000000 :BAN00050: 50 0.753697 0.874660 1.00000000 :BAN00051: 51 0.802777 0.907532 0.99167029 :BAN00052: 52 0.802777 0.907532 0.99167029 :BAN00053: 53 0.841005 0.914270 0.92301288 :BAN00054: 54 0.841005 0.914270 0.92301285 :BAN00055: 55 0.866984 0.930759 0.08423860 :BAN00056: 56 0.866984 0.930759 0.08423859 :BAN00057: 57 0.883471 0.955027 0.00107825 :BAN00058: 58 0.883471 0.955027 0.00107825 :BAN00059: 59 0.909476 0.965040 0.00000000 :BAN00060: 60 0.909476 0.965040 0.00000000 :BAN00061: 61 0.939284 0.972251 0.00000000 :BAN00062: 62 0.939284 0.972251 0.00000000 :BAN00063: 63 0.956370 0.978259 0.00000000 Energy to separate low and high energystates: 0.37468 :NLDA : NUMBER OF ELECTRONS = 54.000 :FLDA : F E R M I - ENERGY = 1.38997 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 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 = 54.000 :FER : F E R M I - ENERGY = 0.86961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.512657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0426 5.3402 0.6663 2.4588 0.9502 1.8452 0.0000 0.0929 0.0890 0.1458 0.3465 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: 1.9553 -2.2934 5.0932 -0.5072 0.0344 0.2484 0.0096 0.2726 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: 0.0873 0.6276 0.2469 0.6762 0.6319 0.6744 2.4493 0.8763 :VZZ001: EFG INSIDE SPHERE 1 = -40.802449 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.396137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.2964 6.2575 5.8076 0.0291 1.0846 2.2121 0.0000 1.0075 1.4118 0.8231 2.4526 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: 2.0945 -4.2139 5.9900 -2.2093 0.1919 0.2640 0.0051 0.1263 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: 0.2019 0.6323 0.2676 0.6991 5.6157 0.6812 0.0241 0.6796 :VZZ002: EFG INSIDE SPHERE 2 = 4.735487 UP TO R = 2.36000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.136726 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.8445 1.0952 0.1716 0.0203 0.3588 0.7539 0.0000 0.0410 0.0322 0.0429 0.0632 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: 0.7791 0.2355 0.0495 0.0575 0.0075 -0.6206 0.0017 -1.2329 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: 0.0653 0.6896 1.0458 0.6560 0.1642 0.6997 0.0186 0.6979 :VZZ003: EFG INSIDE SPHERE 3 = 1.196817 UP TO R = 2.09000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 53.999975 :SUM : SUM OF EIGENVALUES = -66.299602138