Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure 4.570964 0.000044 -0.000258 -4.569515 -0.000108 -0.000052 1.637997 -2.708799 -0.004984 1.637819 2.708830 0.005097 1.638033 -0.005064 2.708322 1.637821 0.005158 -2.708359 -1.638120 -1.918318 1.912343 -1.638277 1.912340 1.918411 -1.638303 -1.912407 -1.918271 -1.638418 1.918323 -1.912250 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 9.140479 0.000000 3 Ca 3.992512 6.772757 0.000000 4 Ca 3.992604 6.772693 5.417638 0.000000 5 Ca 3.992307 6.772663 3.830432 3.830489 0.000000 6 Ca 3.992138 6.772442 3.830640 3.830494 5.416691 7 Ca 6.774281 3.991223 3.877363 5.981627 3.876506 8 Ca 6.774425 3.991255 5.982336 3.876593 3.877448 9 Ca 6.774308 3.991046 3.876732 5.982320 5.981446 10 Ca 6.774358 3.991016 5.981874 3.877480 5.981993 6 7 8 9 10 6 Ca 0.000000 7 Ca 5.981842 0.000000 8 Ca 5.981401 3.830663 0.000000 9 Ca 3.877407 3.830619 5.417455 0.000000 10 Ca 3.876562 5.417317 3.830666 3.830735 0.000000 SCF Done: E(RB+HF-PW91) = -6775.33306917 au E(10 atoms of Calcium) = -6775.0978286 au Binding Energy = 6.40127 ev (0.640127 ev/atom)