# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.676200 1.669734 0.000000 11.001694 1.305160 35.874761 2 2.892064 1.669734 0.000000 11.069404 1.305161 36.663730 3 5.784136 1.669734 0.000000 11.019585 1.305158 37.033496 4 10.122236 4.174342 0.000000 10.994948 1.305156 35.609965 5 4.338100 4.174342 0.000000 11.044457 1.305158 36.979318 6 7.230172 4.174342 0.000000 11.008903 1.305155 36.606166 7 11.568268 6.678943 0.000000 11.001998 1.305158 35.919458 8 5.784132 6.678943 0.000000 11.034710 1.305160 36.088087 9 8.676204 6.678943 0.000000 11.021671 1.305156 36.065739 10 0.000000 0.000000 2.361358 11.001150 1.280316 17.316702 11 2.892064 0.000000 2.361358 10.994708 1.280315 17.194123 12 5.784136 0.000000 2.361358 10.943373 1.280318 16.967252 13 1.446032 2.504601 2.361358 10.988694 1.280315 17.196832 14 4.338096 2.504601 2.361358 11.013672 1.280314 17.288258 15 7.230168 2.504601 2.361358 10.945636 1.280316 17.016013 16 2.892068 5.009209 2.361358 10.977569 1.280318 17.137914 17 5.784132 5.009209 2.361358 10.979733 1.280316 17.127078 18 8.676204 5.009209 2.361358 10.940564 1.280319 16.983506 19 1.419582 0.776733 4.740603 11.001785 1.277318 17.251688 20 4.331480 0.766724 4.714203 10.999544 1.279196 17.137236 21 7.229079 0.757813 4.788597 11.001555 1.305382 17.621454 22 2.872976 3.277509 4.739573 11.013787 1.286899 17.295707 23 5.771734 3.273820 4.730502 11.005378 1.282729 17.274713 24 8.671467 3.266246 4.781520 11.003656 1.299186 17.490749 25 4.310314 5.777151 4.758552 11.009377 1.265729 17.454179 26 7.215271 5.773875 4.724754 11.002715 1.270627 17.201573 27 10.133320 5.771110 4.769833 11.001757 1.292758 17.499553 28 8.665784 1.543194 7.252637 11.037320 1.242519 17.682404 29 2.877852 1.539745 7.077706 11.024926 1.237454 16.827066 30 5.740005 1.552556 7.110175 11.037809 1.264156 17.128432 31 10.113881 4.037230 7.201296 11.027968 1.256424 17.389842 32 4.307026 4.048073 7.126730 11.030869 1.255787 17.025494 33 7.168910 4.049899 7.130097 11.028319 1.282834 17.099312 34 11.546287 6.546813 7.379701 11.046494 1.303621 18.552641 35 5.754837 6.569309 7.073632 11.017077 1.220775 16.816908 36 8.662040 6.543582 7.048648 11.016006 1.263685 16.806749 37 1.648435 0.589218 9.249508 10.978949 1.113734 33.780097 38 4.274022 0.568292 9.231837 10.958976 1.130161 25.589033 39 7.059412 0.943366 9.285987 10.947961 1.101677 28.544453 40 2.969082 3.036526 9.231366 10.958400 1.110604 29.962566 41 5.741723 3.214881 9.321179 10.805008 0.832364 14.342319 42 8.534977 3.332645 9.276594 10.964914 1.114387 30.021485 43 4.663679 5.596068 9.250838 10.962393 1.085798 31.348851 44 7.225040 5.779991 9.250431 10.962634 1.137355 27.498136 45 9.765441 5.680027 9.285751 10.981776 1.132157 35.329593 46 5.697947 2.872064 11.127272 3.167176 0.287152 15.742825 47 5.677102 2.685804 12.271344 7.017830 0.687616 57.136988 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0052 VACUUM VOLUME: 276.1367 NUMBER OF ELECTRONS: 505.0000