Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 3.038433 0.000000 1.821036 -3.078151 -2.095436 -0.008834 0.824913 -2.884343 0.005069 0.824913 2.884343 0.005069 3.052830 0.000000 -1.819719 -0.783038 0.000000 -1.901090 -3.078152 2.095436 -0.008833 -0.801747 0.000000 1.907302 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.719514 0.000000 3 Ca 4.064092 3.982019 0.000000 4 Ca 4.064092 6.327108 5.768686 0.000000 5 Ca 3.640784 6.727487 4.075892 4.075893 0.000000 6 Ca 5.334591 3.638548 3.812923 3.812923 3.836730 7 Ca 6.719515 4.190872 6.327109 3.982020 6.727488 8 Ca 3.841149 3.639291 3.818893 3.818894 5.361758 6 7 8 6 Ca 0.000000 7 Ca 3.638549 0.000000 8 Ca 3.808438 3.639292 0.000000 SCF Done: E(RB+HF-PW91) = -5420.25668629 au E(8 atoms of Calcium) = -5420.078262 au Binding Energy = 4.8552 ev (0.6069 ev/atom)