Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) sym=loose fopt Optimized Structure -0.419509 1.483830 3.157005 -0.268206 3.737190 0.000000 -0.419509 1.483830 -3.157005 2.828037 -3.141867 0.000000 -2.290001 0.572904 0.000000 -0.419509 -2.260833 1.921744 1.408207 0.385779 0.000000 -0.419509 -2.260833 -1.921744 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.881649 0.000000 3 Ca 6.314010 3.881649 0.000000 4 Ca 6.473817 7.543748 6.473817 0.000000 5 Ca 3.780901 3.755045 3.780901 6.324068 0.000000 6 Ca 3.943143 6.300180 6.310007 3.875032 3.901526 7 Ca 3.809585 3.747308 3.809585 3.802657 3.702939 8 Ca 6.310007 6.300180 3.943143 3.875032 3.901526 6 7 8 6 Ca 0.000000 7 Ca 3.746758 0.000000 8 Ca 3.843487 3.746758 0.000000 SCF Done: E(RB+HF-PW91) = -5420.26577196 au E(8 atoms of Calcium) = -5420.078262 au Binding Energy = 5.1050 ev (0.6381 ev/atom)