# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 7.467048 1.437033 0.000000 10.016817 1.095360 25.672986 2 2.489014 1.437033 0.000000 10.022902 1.097367 25.625878 3 4.978034 1.437033 0.000000 10.044841 1.098687 25.966882 4 8.711558 3.592588 0.000000 10.045121 1.081816 26.013990 5 3.733524 3.592588 0.000000 10.015125 1.098687 25.658924 6 6.222545 3.592588 0.000000 10.016374 1.094915 25.608301 7 9.956065 5.748137 0.000000 10.018067 1.099567 25.636425 8 4.978031 5.748137 0.000000 10.046495 1.095360 25.980241 9 7.467052 5.748137 0.000000 10.015164 1.081816 25.704626 10 0.000000 0.000000 2.032264 9.945951 1.073301 10.690632 11 2.489014 0.000000 2.032264 9.994709 1.075121 10.883282 12 4.978034 0.000000 2.032264 9.971409 1.075519 10.791176 13 8.711555 2.155549 2.032264 9.969567 1.075121 10.783442 14 3.733520 2.155549 2.032264 9.950424 1.062840 10.707507 15 6.222541 2.155549 2.032264 9.994874 1.073752 10.881876 16 9.956065 4.311104 2.032264 9.996947 1.075519 10.892422 17 4.978031 4.311104 2.032264 9.969563 1.073752 10.781332 18 7.467052 4.311104 2.032264 9.949715 1.079115 10.706101 19 1.244507 0.718516 4.047841 9.991047 1.081012 10.819300 20 3.733520 0.718516 4.047841 10.007124 1.068401 10.882579 21 6.222541 0.718516 4.047841 9.980975 1.074283 10.779223 22 2.489014 2.874065 4.047841 9.981330 1.068401 10.780629 23 4.978027 2.874065 4.047841 9.991069 1.077886 10.819300 24 7.467048 2.874065 4.047841 10.006197 1.081460 10.879766 25 3.733524 5.029620 4.047841 10.006557 1.074283 10.880469 26 6.222538 5.029620 4.047841 9.980641 1.081460 10.778520 27 8.711558 5.029620 4.047841 9.992506 1.080403 10.824221 28 7.467048 1.437033 6.069316 9.996440 1.096336 10.980310 29 2.489014 1.437033 6.069316 10.005059 1.083457 11.012652 30 4.978034 1.437033 6.069316 10.019923 1.079985 11.073822 31 8.711558 3.592588 6.069316 10.020531 1.082566 11.076634 32 3.733524 3.592588 6.069316 9.993173 1.079985 10.966248 33 6.222545 3.592588 6.069316 10.006008 1.095898 11.013355 34 9.956065 5.748137 6.069316 10.000967 1.079537 10.996481 35 4.978031 5.748137 6.069316 10.023191 1.096336 11.087884 36 7.467052 5.748137 6.069316 9.993970 1.082566 10.969763 37 0.000000 0.000000 8.144898 10.986843 1.120681 25.517601 38 2.489014 0.000000 8.144898 11.025954 1.105461 25.797435 39 4.978034 0.000000 8.144898 10.998090 1.105230 25.531663 40 8.711555 2.155549 8.144898 10.997065 1.105461 25.487368 41 3.733520 2.155549 8.144898 10.981623 1.106101 25.499320 42 6.222541 2.155549 8.144898 11.023406 1.099961 25.767905 43 9.956065 4.311104 8.144898 11.026401 1.105230 25.838215 44 4.978031 4.311104 8.144898 10.995023 1.099961 25.460650 45 7.467052 4.311104 8.144898 10.981173 1.107108 25.465572 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0036 VACUUM VOLUME: 215.9923 NUMBER OF ELECTRONS: 459.0000