Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 0.000000 3.228781 -0.539620 3.090776 -2.250678 1.397850 0.000000 0.000000 1.563442 0.000000 -3.228781 -0.539620 1.957901 -0.219326 -1.639952 -3.090776 2.250678 1.397850 -1.957901 0.219326 -1.639952 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.582640 0.000000 3 Ca 3.853297 3.826993 0.000000 4 Ca 6.457561 3.776688 3.853297 0.000000 5 Ca 4.115039 3.825969 3.760747 3.755120 0.000000 6 Ca 3.776688 7.646817 3.826993 6.582640 6.388921 7 Ca 3.755120 6.388921 3.760747 4.115039 3.940295 6 7 6 Ca 0.000000 7 Ca 3.825969 0.000000 SCF Done: E(RB+HF-PW91) = -4742.71331480 au E(7 atoms of Calcium) = -4742.568480 au Binding Energy = 3.9412 ev (0.5630 ev/atom)