: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 = 0.63223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.239792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1668 5.9720 5.051114.0413 1.0340 1.0339 1.0315 1.1237 0.7967 1.3166 0.7054 1.2867 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 -6.1255 5.8304 -3.0360 0.0998 -0.6853 13.9985 -3.5927 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 0.2178 0.1417 0.2371 4.9513 0.4822 0.0428 0.2849 QXX QXY QYY QZZ UP TO R :VZZ001: 1.14269 1.63040 -4.70085 3.55816 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307743 :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 5.2217 0.1554 0.0138 1.6659 1.6185 1.6494 0.0287 0.0369 0.0288 0.0334 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 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7299 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 0.3590 0.2142 0.3617 0.1493 0.3442 0.0126 0.3392 QXX QXY QYY QZZ UP TO R :VZZ002: 3.31858 5.90894 -3.94305 0.62447 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.688112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7026 3.9335 0.0384 0.0099 1.4070 1.3866 1.2058 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 -0.8802 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: 0.0483 0.2911 3.8986 0.3108 0.0323 0.4708 0.0082 0.4390 QXX QXY QYY QZZ UP TO R :VZZ003: -6.75805 0.73408 -4.81020 11.56825 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.667219 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7008 3.9185 0.0356 0.0090 1.2958 1.3893 1.2939 0.0103 0.0085 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 -0.7089 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: 0.0452 0.2936 3.8884 0.3089 0.0302 0.4795 0.0075 0.4391 QXX QXY QYY QZZ UP TO R :VZZ004: 2.83342 0.68686 -5.70540 2.87198 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.480069321 :XSUM : SUM OF EIGENVALUES = -335.001375147