Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure -3.406950 1.130523 1.238831 1.968221 -2.594381 1.320368 -0.002873 -3.009177 -1.990638 2.060701 2.365856 -2.051260 -0.000089 0.009695 -0.263725 3.407851 1.122044 1.242502 3.713355 -1.159603 -1.588198 -3.713291 -1.151303 -1.591770 -0.002507 0.196872 3.379396 0.003681 3.309800 1.040234 -2.049191 2.370071 -2.054683 -1.978909 -2.590397 1.318944 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.540185 0.000000 3 Ca 6.257342 3.875568 0.000000 4 Ca 6.499689 5.998365 5.757864 0.000000 5 Ca 3.888526 3.628334 3.477906 3.604668 0.000000 6 Ca 6.814808 3.986278 6.257253 3.769714 3.888457 7 Ca 7.995969 3.682911 4.170519 3.921040 4.112317 8 Ca 3.648681 6.545426 4.168693 6.776469 4.110899 9 Ca 4.128433 3.989293 6.254280 6.201075 3.647927 10 Ca 4.052295 6.228744 7.008260 3.831409 3.548382 11 Ca 3.771900 7.223320 5.755679 4.109896 3.602461 12 Ca 3.986348 3.947132 3.877297 7.227806 3.630572 6 7 8 9 10 6 Ca 0.000000 7 Ca 3.648576 0.000000 8 Ca 7.994490 7.426652 0.000000 9 Ca 4.129504 6.350168 6.348227 0.000000 10 Ca 4.051613 6.375414 6.375325 3.893846 0.000000 11 Ca 6.496792 6.773710 3.922193 6.200074 3.830912 12 Ca 6.542572 6.549849 3.681213 3.990050 6.230624 11 12 11 Ca 0.000000 12 Ca 5.999379 0.000000 SCF Done: E(RB+HF-PW91) = -8130.44480270 au E(12 atoms of Calcium) = -8130.117394 au Binding Energy = 8.90931 ev (0.74244 ev/atom)