sysA # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 4.286578 3.100284 0.635723 2.854560 0.232086 1879.696359 2 3.046175 1.524548 -0.539593 5.277192 0.959559 1369.645018 3 0.959860 -3.297642 2.324586 5.131393 0.994130 3836.586393 4 -0.708480 -4.163646 2.959767 0.433780 0.185080 2698.913142 5 -5.195113 2.162394 0.566269 2.820196 0.221162 1714.889167 6 -3.240011 0.922086 0.331132 5.312975 1.079036 4354.192121 7 0.045207 -1.658562 -1.823666 6.005969 1.817784 5179.009569 8 -6.531567 1.727568 2.020570 0.981616 0.455489 6545.658882 9 -5.670331 3.716754 -0.637254 0.876519 0.294598 4031.263803 10 1.688676 -2.211878 3.817219 0.414395 0.171955 2832.634467 11 3.575774 4.969863 0.933026 0.889837 0.236783 2931.796645 12 6.110001 2.706021 1.415369 0.952786 0.366972 6041.729199 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 31.9512 sysB # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 -4.319275 -2.250877 0.621415 2.447767 0.107537 315.493324 2 -3.066025 -1.190249 -1.023985 7.602780 1.765023 516.075977 3 -0.963183 4.320613 -0.014925 7.016282 1.304591 650.100157 4 0.707670 5.347410 0.286264 0.476580 0.199033 397.833183 5 5.167649 -1.433890 0.278273 2.450316 0.077615 346.204865 6 3.220285 -0.346285 -0.385782 7.616082 1.733965 462.459585 7 6.501343 -0.523455 1.495870 0.978548 0.466191 754.964054 8 5.638505 -3.312739 -0.303580 0.956836 0.515918 669.740087 9 -1.703266 3.827939 1.759210 0.503694 0.209376 332.719564 10 -3.619884 -3.901411 1.557122 0.965226 0.453402 474.813644 11 -6.143231 -1.601773 1.204519 0.976456 0.525863 690.914474 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 31.9906