Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 3.482716 -0.879297 -1.322832 0.000136 0.143594 -1.306042 0.001240 -3.184513 0.082738 1.954111 -0.426156 1.969243 2.069200 2.827332 -0.034448 -1.955140 -0.428053 1.969079 -2.069805 2.826229 -0.034088 -3.482458 -0.879136 -1.323650 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.629732 0.000000 3 Ca 4.405714 3.606246 0.000000 4 Ca 3.657831 3.856180 3.870548 0.000000 5 Ca 4.170979 3.619451 6.358653 3.822722 0.000000 6 Ca 6.372643 3.856981 3.870888 3.909251 5.550402 7 Ca 6.798697 3.619261 6.358608 5.548265 4.139005 8 Ca 6.965174 3.629703 4.407816 6.372175 6.798591 6 7 8 6 Ca 0.000000 7 Ca 3.823111 0.000000 8 Ca 3.657627 4.169926 0.000000 SCF Done: E(RB+HF-PW91) = -5420.25506981 au E(8 atoms of Calcium) = -5420.078262 au Binding Energy = 4.8112 ev (0.6014 ev/atom)