# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 11.017707 1.305160 36.193057 2 2.892064 1.669734 0.000000 11.065805 1.305161 36.570273 3 5.784136 1.669734 0.000000 11.025283 1.305158 35.947224 4 10.122236 4.174342 0.000000 10.991969 1.305156 35.928262 5 4.338100 4.174342 0.000000 11.036510 1.305158 36.184931 6 7.230172 4.174342 0.000000 11.028476 1.305155 36.001402 7 11.568268 6.678943 0.000000 10.996638 1.305158 36.157164 8 5.784132 6.678943 0.000000 11.026533 1.305160 36.201184 9 8.676204 6.678943 0.000000 11.005213 1.305156 35.939097 10 0.000000 0.000000 2.361358 11.018974 1.280316 17.362076 11 2.892064 0.000000 2.361358 11.000245 1.261627 17.225276 12 5.784136 0.000000 2.361358 10.972740 1.280318 17.133850 13 1.446032 2.504601 2.361358 10.980583 1.280315 17.103375 14 4.338096 2.504601 2.361358 10.975890 1.261628 17.043779 15 7.230168 2.504601 2.361358 10.946255 1.280316 16.940163 16 2.892068 5.009209 2.361358 10.984127 1.280318 17.237466 17 5.784132 5.009209 2.361358 10.966319 1.280316 17.088476 18 8.676204 5.009209 2.361358 10.938069 1.280319 17.015335 19 1.426411 0.760863 4.739187 11.014872 1.272799 17.296385 20 4.332244 0.754522 4.712380 11.005834 1.260562 17.147395 21 7.235717 0.751561 4.752955 11.005250 1.295703 17.511066 22 2.869857 3.277306 4.720830 11.008465 1.257091 17.194123 23 5.772532 3.271656 4.708863 11.009985 1.263037 17.160939 24 8.678664 3.263729 4.752719 10.997003 1.294890 17.328214 25 4.317407 5.793358 4.771012 10.995949 1.289155 17.507680 26 7.217943 5.784830 4.755636 11.001480 1.301655 17.366139 27 10.123204 5.778683 4.815897 11.000062 1.311432 17.735228 28 8.657017 1.493971 7.191667 11.039896 1.248410 17.447406 29 2.887886 1.534553 7.045602 11.020918 1.209576 16.720741 30 5.769499 1.518811 7.044895 11.017989 1.246196 16.841965 31 10.103500 3.995641 7.197286 11.027994 1.261237 17.433862 32 4.311121 4.040920 7.044873 11.013894 1.247101 16.780337 33 7.200955 4.027259 7.059156 11.002711 1.264220 16.825034 34 11.510741 6.507110 7.461022 11.050830 1.306025 19.109322 35 5.738716 6.556686 7.196750 11.033209 1.244480 17.441989 36 8.624893 6.555070 7.176076 11.026479 1.254584 17.308575 37 1.651996 0.833409 9.228106 10.962623 1.069626 35.380385 38 4.365248 0.843380 9.228728 10.967384 1.110096 31.950229 39 7.053703 1.012704 9.276401 10.978247 1.097528 35.570008 40 3.070056 3.114474 9.230572 10.976764 1.108314 32.242791 41 5.743974 3.166455 9.250495 10.961500 1.149949 28.578314 42 8.458354 3.210704 9.272691 10.978636 1.137997 32.004407 43 4.539813 5.375951 9.279296 10.983047 1.115015 35.855798 44 7.136283 5.498989 9.271790 10.960370 1.142850 31.660375 45 9.714329 5.502476 9.313416 10.975847 1.123891 36.859449 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0054 VACUUM VOLUME: 306.5266 NUMBER OF ELECTRONS: 495.0000