:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :GAP : -99999. Ry = -9999. eV ( metallic ) Bandranges (emin - emax) and occupancy: :BAN00076: 76 0.487718 0.515698 2.00000000 :BAN00077: 77 0.492382 0.524545 2.00000000 :BAN00078: 78 0.501659 0.534931 2.00000000 :BAN00079: 79 0.517321 0.537922 2.00000000 :BAN00080: 80 0.519427 0.542952 2.00000000 :BAN00081: 81 0.730835 0.792092 2.00000000 :BAN00082: 82 0.735539 0.799419 2.00000000 :BAN00083: 83 0.740038 0.810973 1.74857111 :BAN00084: 84 0.751592 0.811797 1.57424483 :BAN00085: 85 0.791414 0.817404 0.62616021 :BAN00086: 86 0.799580 0.819011 0.05102385 :BAN00087: 87 0.811372 0.831491 0.00000000 :BAN00088: 88 0.816924 0.839259 0.00000000 :BAN00089: 89 0.822323 0.844883 0.00000000 :BAN00090: 90 0.824310 0.852021 0.00000000 :BAN00091: 91 0.827592 0.860469 0.00000000 Energy to separate low and high energystates: 0.18407 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.8024163520 :POS001: ATOM -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 ZZ= 23.000 V 3+ LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 10.536557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0839 5.9913 2.4224 0.0323 1.9966 1.9974 1.9974 0.5309 0.4231 0.5782 0.3793 0.5109 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: 1.9955 -3.9740 5.8423 -2.0758 0.0482 -0.6027 0.0049 -0.5945 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: 0.0884 0.2969 0.1490 0.3755 2.3741 0.5985 0.0274 0.4594 QXX QXY QYY QZZ UP TO R :VZZ001: -0.36351 0.70355 0.15274 0.21077 1.970 :POS002: ATOM -2 POSITION = 0.52950 0.25000 0.50490 MULTIPLICITY = 4 ZZ= 57.000 La 3+ LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 7.742745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9298 5.2366 0.3726 0.1949 1.7485 1.7445 1.7436 0.0621 0.0828 0.0669 0.0777 0.0831 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: 1.8841 -1.6197 4.9398 -0.4334 0.0155 -0.6176 0.0053 -0.6111 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: 0.0456 0.3628 0.2968 0.4099 0.3571 0.4242 0.1897 0.5432 QXX QXY QYY QZZ UP TO R :VZZ002: -4.37227 8.36683 1.63684 2.73543 2.450 :POS003: ATOM -3 POSITION = 0.98800 0.25000 0.42930 MULTIPLICITY = 4 ZZ= 8.000 O 2- LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 5.616945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6897 3.9012 0.0212 0.0037 1.3137 1.2907 1.2968 0.0040 0.0028 0.0014 0.0065 0.0066 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: 1.6748 -0.6383 0.0427 -0.7036 0.0053 -1.2445 0.0014 -1.6258 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: 0.0148 0.4062 3.8585 0.4100 0.0159 0.6170 0.0023 0.4981 QXX QXY QYY QZZ UP TO R :VZZ003: -1.42054 -0.08428 0.34579 1.07476 1.750 :POS004: ATOM -4 POSITION = 0.78310 0.03870 0.78320 MULTIPLICITY = 8 ZZ= 8.000 O 2- LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 5.612642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6889 3.8984 0.0206 0.0036 1.3017 1.3002 1.2964 0.0053 0.0031 0.0045 0.0032 0.0044 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: 1.6741 -0.6358 0.0389 -0.7196 0.0049 -1.2836 0.0013 -1.6715 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: 0.0148 0.4069 3.8595 0.4118 0.0157 0.6182 0.0023 0.5036 QXX QXY QYY QZZ UP TO R :VZZ004: 0.00281 -0.60432 -0.45026 0.44745 1.750 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 168.000000 :SUM : SUM OF EIGENVALUES = -86.108932337