:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 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 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 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 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 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 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 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 :NOE : NUMBER OF ELECTRONS = 236.000 :FER : F E R M I - ENERGY = 0.62843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.246647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.058014.0413 1.0340 1.0339 1.0315 1.1249 0.7985 1.3193 0.7052 1.2882 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: 2.0191 -6.1254 5.8304 -3.0359 0.0998 -0.6854 13.9985 -3.5926 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: 0.1477 0.1950 0.1416 0.2403 4.9583 0.4813 0.0428 0.2869 QXX QXY QYY QZZ UP TO R :VZZ001: 0.84319 1.51839 -4.63726 3.79407 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307352 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2216 0.1552 0.0138 1.6658 1.6185 1.6493 0.0286 0.0369 0.0288 0.0333 0.0332 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: 1.8817 -1.8056 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7300 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: 0.0324 0.3648 0.2140 0.3671 0.1491 0.3475 0.0126 0.3415 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32364 5.90456 -3.94778 0.62414 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.685134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9306 0.0384 0.0099 1.4042 1.3866 1.2057 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6543 -0.7109 0.0349 -0.8803 0.0062 -1.5963 0.0017 -2.2572 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: 0.0482 0.2848 3.8957 0.3111 0.0323 0.4695 0.0082 0.4369 QXX QXY QYY QZZ UP TO R :VZZ003: -6.62858 0.72490 -4.88099 11.50957 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.665770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9171 0.0356 0.0090 1.2954 1.3888 1.2934 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7090 0.0301 -0.8982 0.0054 -1.6503 0.0015 -2.3066 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: 0.0451 0.2978 3.8870 0.3091 0.0302 0.4789 0.0075 0.4383 QXX QXY QYY QZZ UP TO R :VZZ004: 2.83038 0.73116 -5.70614 2.87576 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.473334234 :XSUM : SUM OF EIGENVALUES = -335.029751989