Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt Optimized Structure 1.655599 1.705683 -2.450563 4.089717 0.000498 0.000824 -1.657188 2.938053 -0.529718 1.657265 -2.448864 -1.706407 1.653513 2.454064 1.704179 -4.088283 -0.000935 0.000051 1.656504 -1.705667 2.452371 -0.001221 -0.000216 0.002783 -1.655180 -0.528293 -2.938960 -1.657049 0.526829 2.940610 -1.653677 -2.941152 0.524829 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.852517 0.000000 3 Ca 4.022802 6.475926 0.000000 4 Ca 4.220667 3.851082 6.433434 0.000000 5 Ca 4.221606 3.854412 4.023094 5.972505 0.000000 6 Ca 6.473811 8.178000 3.850783 6.474232 6.472966 7 Ca 5.972945 3.852481 6.437200 4.224663 4.226483 8 Ca 3.416731 4.090939 3.414558 3.415814 3.414145 9 Ca 4.023734 6.475013 4.221375 4.022446 6.434333 10 Ca 6.436465 6.476472 4.225775 6.436940 4.025272 11 Ca 6.434077 6.474138 5.973034 4.022822 6.437137 6 7 8 9 10 6 Ca 0.000000 7 Ca 6.474763 0.000000 8 Ca 4.087063 3.414249 0.000000 9 Ca 3.851738 6.435830 3.415889 0.000000 10 Ca 3.851794 4.025177 3.413264 5.973494 0.000000 11 Ca 3.853255 4.024815 3.413539 4.221342 4.226453 11 11 Ca 0.000000 SCF Done: E(RB+HF-PW91) = -7452.91138467 au E(11 atoms of Calcium) = -7452.607611 au Binding Energy = 8.2662 ev (0.7515 ev/atom)