Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 1.399746 0.504990 0.000000 -0.435234 -2.258189 1.875395 -0.435234 -2.258189 -1.875395 -2.415076 0.653919 0.000000 -0.435234 3.215844 -1.918708 -0.435234 3.215844 1.918708 2.756268 -3.074220 0.000000 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.810435 0.000000 3 Ca 3.810435 3.750790 0.000000 4 Ca 3.817728 3.989644 3.989644 0.000000 5 Ca 3.794380 6.660350 5.474204 3.763599 0.000000 6 Ca 3.794380 5.474204 6.660350 3.763599 3.837416 7 Ca 3.827649 3.790607 3.790607 6.375094 7.309722 6 7 6 Ca 0.000000 7 Ca 7.309722 0.000000 SCF Done: E(RB+HF-PW91) = -4742.70959380 au E(7 atoms of Calcium) = -4742.568480 au Binding Energy = 3.8399 ev (0.54856 ev/atom)