88 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.203900 0.000000 0.000000 }, { 0.000000 8.730900 0.000000 }, { 0.000000 0.000000 16.234000 }] Zn 1.857526 3.995696 15.567919 0.465047 Zn 1.744424 4.735204 7.450919 0.465046 Zn 5.346374 8.361146 8.783081 0.465046 Zn 5.459476 0.369754 0.666081 0.465046 H 0.664200 5.886373 10.006638 0.039848 H 6.075049 4.561895 14.925540 0.066702 H 5.827955 5.478640 11.042367 0.112155 H 4.820850 5.283068 13.126812 0.104998 H 1.987556 4.096538 12.646286 0.090498 H 1.685713 4.078203 8.792334 0.237034 H 0.262942 3.876520 9.185197 0.329395 H 2.277153 6.476582 11.235551 0.150406 H 3.016273 5.124165 11.019639 0.139913 H 2.937750 2.844527 1.889638 0.039848 H 4.730801 4.169005 6.808540 0.066702 H 4.977895 3.252260 2.925367 0.112155 H 5.985000 3.447832 5.009812 0.104998 H 1.614394 4.634362 4.529286 0.090498 H 1.916237 4.652697 0.675334 0.237035 H 3.339008 4.854380 1.068197 0.329395 H 1.324797 2.254318 3.118551 0.150406 H 0.585677 3.606735 2.902639 0.139913 H 6.539700 1.520923 14.344362 0.039848 H 1.128851 0.196445 9.425460 0.066702 H 1.375945 1.113190 13.308633 0.112155 H 2.383050 0.917618 11.224188 0.104998 H 5.216344 8.461988 11.704714 0.090498 H 5.518187 8.443653 15.558666 0.237034 H 6.940958 8.241970 15.165803 0.329395 H 4.926747 2.111132 13.115449 0.150406 H 4.187627 0.758715 13.331361 0.139913 H 4.266150 7.209977 6.227362 0.039848 H 2.473099 8.534455 1.308460 0.066702 H 2.226005 7.617710 5.191633 0.112155 H 1.218900 7.813282 3.107188 0.104998 H 5.589506 0.268912 3.587714 0.090498 H 5.287663 0.287247 7.441666 0.237034 H 3.864892 0.488930 7.048803 0.329395 H 5.879103 6.619768 4.998449 0.150406 H 6.618223 7.972185 5.214361 0.139913 C 1.185042 5.127658 10.342681 0.252229 C 0.447362 4.850888 11.631661 0.032471 C 6.477026 4.629996 14.089489 0.028203 C 6.318541 5.181789 11.774520 -0.145317 C 5.719176 5.068287 13.014798 -0.131976 C 1.107239 4.378546 12.746937 -0.025674 C 2.441402 5.774617 10.586191 -0.432356 C 3.241035 6.391892 9.462799 0.670240 C 2.416908 3.603242 2.225681 0.252229 C 3.154588 3.880012 3.514661 0.032471 C 4.328824 4.100904 5.972489 0.028203 C 4.487309 3.549111 3.657520 -0.145317 C 5.086674 3.662613 4.897798 -0.131977 C 2.494711 4.352354 4.629937 -0.025674 C 1.160548 2.956283 2.469191 -0.432356 C 0.360915 2.339008 1.345799 0.670240 C 6.018858 0.762208 14.008319 0.252229 C 6.756538 0.485438 12.719339 0.032471 C 0.726874 0.264546 10.261511 0.028203 C 0.885359 0.816339 12.576480 -0.145316 C 1.484724 0.702837 11.336202 -0.131976 C 6.096661 0.013096 11.604063 -0.025674 C 4.762498 1.409167 13.764809 -0.432355 C 3.962865 2.026442 14.888201 0.670240 C 4.786992 7.968692 5.891319 0.252229 C 4.049312 8.245462 4.602339 0.032471 C 2.875076 8.466354 2.144511 0.028203 C 2.716591 7.914561 4.459480 -0.145316 C 2.117226 8.028063 3.219202 -0.131976 C 4.709189 -0.013096 3.487063 -0.025674 C 6.043352 7.321733 5.647809 -0.432356 C 6.842985 6.704458 6.771201 0.670240 N 0.556861 4.302588 13.966110 -0.228544 N 1.025115 4.253694 9.313446 -0.738319 N 3.045089 4.428312 5.849110 -0.228544 N 2.576835 4.477206 1.196446 -0.738319 N 6.647039 8.668038 10.384890 -0.228544 N 6.178785 8.619144 15.037554 -0.738319 N 4.158811 0.062862 2.267890 -0.228544 N 4.627065 0.111756 6.920554 -0.738319 O 4.121351 7.195135 9.826440 -0.517101 O 3.032842 6.097661 8.269600 -0.499850 O 6.684499 1.535765 1.709440 -0.517101 O 0.569108 2.633239 0.152600 -0.499851 O 3.082549 2.829685 14.524560 -0.517102 O 4.171058 1.732211 16.081400 -0.499851 O 0.519401 5.901215 6.407560 -0.517101 O 6.634792 6.998689 7.964400 -0.499850 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 1.857526 3.995696 15.567919 0.465047 152.823295 0.34638348E+04 0.13094321E+06 24.054333 19.815607 -0.237572 1.675484 0.999352 63.935380 201.952199 0.381146 0.425098 -1.106215 -0.004315 -0.376939 0.036164 0.378694 -0.034625 0.012347 0.106672 0.594299 0.991169 -0.478564 0.133790 0.344774 27.404169 23.216572 -2.205587 7.371115 18.210930 -0.410014 40.785006 0.309253 2 Zn 1.744424 4.735204 7.450919 0.465046 152.823901 0.34638514E+04 0.13094400E+06 24.054390 19.815650 -0.237571 1.675484 0.999352 63.935558 201.952940 0.381146 0.425098 -1.106215 0.004316 0.376944 0.036164 0.378699 -0.034626 -0.012348 -0.106672 0.594305 0.991182 -0.478569 0.133791 0.344778 27.404236 23.216635 -2.205593 -7.371147 18.210972 0.410010 40.785100 0.309255 3 Zn 5.346374 8.361146 8.783081 0.465046 152.824009 0.34638544E+04 0.13094415E+06 24.054404 19.815661 -0.237574 1.675483 0.999352 63.935582 201.953063 0.381146 0.425098 -1.106215 0.004316 -0.376944 -0.036164 0.378700 0.034627 0.012348 -0.106672 0.594307 0.991185 -0.478571 0.133792 0.344779 27.404252 23.216649 2.205595 7.371152 18.210982 0.410012 40.785124 0.309255 4 Zn 5.459476 0.369754 0.666081 0.465046 152.823585 0.34638425E+04 0.13094358E+06 24.054358 19.815625 -0.237571 1.675484 0.999352 63.935465 201.952531 0.381146 0.425098 -1.106215 -0.004315 0.376941 -0.036164 0.378696 0.034625 -0.012347 0.106672 0.594302 0.991174 -0.478566 0.133791 0.344775 27.404200 23.216595 2.205590 -7.371126 18.210947 -0.410013 40.785057 0.309256 5 H 0.664200 5.886373 10.006638 0.039848 1.043447 0.83564082E+01 0.84057305E+02 1.771617 1.738934 -1.316573 2.226603 0.991427 4.189722 12.405442 0.448717 1.356994 -0.689291 -0.021070 0.029274 -0.026697 0.044873 0.002268 0.000748 0.003589 0.000366 -0.024745 -0.009228 0.002210 0.007018 1.796852 1.766338 -0.280178 0.103373 1.940150 -0.185264 1.684068 -0.002731 6 H 6.075049 4.561895 14.925540 0.066702 1.609403 0.13120661E+02 0.14828951E+03 2.389466 2.209864 -1.616472 2.089926 0.987330 4.650243 14.773285 0.388280 1.395747 -0.681916 -0.019315 -0.019016 0.026542 0.037937 0.001648 -0.005065 -0.034259 0.037922 0.007517 -0.044990 0.015552 0.029439 2.445360 2.214438 0.055010 -0.568446 1.949705 -0.206730 3.171938 0.014124 7 H 5.827955 5.478640 11.042367 0.112155 1.015949 0.74066810E+01 0.72204433E+02 1.743351 1.648992 -1.019090 2.392084 0.997250 3.676855 10.675994 0.456374 1.376717 -0.687627 -0.017016 0.014641 -0.027995 0.035883 -0.007857 -0.003098 -0.006682 0.025229 0.042821 -0.023405 0.007571 0.015834 1.780834 1.840688 -0.216517 0.376829 1.505575 -0.303514 1.996239 0.005050 8 H 4.820850 5.283068 13.126812 0.104998 1.263193 0.96337300E+01 0.10045621E+03 2.027625 1.890596 -1.234394 2.287875 0.993623 3.983419 12.025232 0.422172 1.391343 -0.684709 -0.030420 0.006803 -0.006196 0.031781 -0.000420 0.013203 -0.018340 0.017131 -0.007962 -0.025590 0.002876 0.022714 2.077925 2.859041 -0.254324 -0.079135 1.707517 -0.051005 1.667217 0.005853 9 H 1.987556 4.096538 12.646286 0.090498 1.111756 0.83523217E+01 0.84296792E+02 1.876476 1.768943 -1.288815 2.254724 0.994333 4.004760 12.012432 0.431967 1.404921 -0.680978 0.036492 -0.016287 -0.006607 0.040504 -0.007558 -0.009776 -0.003723 0.021275 0.016084 -0.017776 0.000872 0.016905 1.914548 2.400896 -0.287188 -0.033836 1.663681 -0.160572 1.679065 0.002476 10 H 1.685713 4.078203 8.792334 0.237034 1.151722 0.86873129E+01 0.91211527E+02 2.067442 1.902729 -2.177541 1.868923 0.990618 4.775765 16.098493 0.373287 1.562786 -0.643696 0.007748 0.032734 0.017974 0.038139 0.027177 0.003049 -0.019347 0.055049 0.034636 -0.050344 0.016290 0.034054 2.136979 2.139749 -0.028274 -0.641683 1.739800 0.072984 2.531390 0.040470 11 H 0.262942 3.876520 9.185197 0.329395 0.709205 0.50542834E+01 0.46394689E+02 1.593820 1.540306 -1.587792 2.258394 0.993035 3.196648 10.109557 0.379063 1.760296 -0.624177 -0.024565 0.004963 0.011802 0.027701 -0.006635 -0.009243 -0.007082 0.021200 -0.001049 -0.017834 0.001602 0.016233 1.603779 1.872205 0.356405 0.040929 1.538496 0.061562 1.400636 0.015410 12 H 2.277153 6.476582 11.235551 0.150406 1.107182 0.91013524E+01 0.93621218E+02 1.868052 1.840353 -1.438162 2.203488 0.993556 3.863230 11.605779 0.426688 1.395493 -0.683793 -0.005993 0.017703 0.014577 0.023703 -0.000334 0.000884 0.008662 0.005926 -0.008679 -0.010944 0.004399 0.006544 1.871910 1.682573 -0.057969 -0.123757 2.106188 0.354830 1.826967 0.001013 13 H 3.016273 5.124165 11.019639 0.139913 0.991572 0.76619868E+01 0.75167183E+02 1.720848 1.678180 -0.787869 2.508863 0.998619 3.532988 10.218811 0.452952 1.378373 -0.688898 0.004083 -0.018030 0.010511 0.021266 0.004762 0.007951 -0.007310 -0.000725 -0.008906 -0.013932 0.006260 0.007672 1.737944 1.865632 -0.249260 0.196930 1.749780 -0.310707 1.598421 0.001300 14 H 2.937750 2.844527 1.889638 0.039848 1.043448 0.83564183E+01 0.84057429E+02 1.771618 1.738935 -1.316574 2.226603 0.991427 4.189724 12.405448 0.448717 1.356993 -0.689292 0.021070 -0.029274 -0.026697 0.044873 0.002268 -0.000748 -0.003589 0.000366 -0.024745 -0.009228 0.002210 0.007018 1.796853 1.766339 -0.280178 -0.103373 1.940151 0.185264 1.684069 -0.002731 15 H 4.730801 4.169005 6.808540 0.066702 1.609412 0.13120763E+02 0.14829098E+03 2.389476 2.209873 -1.616482 2.089922 0.987330 4.650264 14.773376 0.388279 1.395747 -0.681916 0.019315 0.019017 0.026542 0.037937 0.001648 0.005065 0.034260 0.037922 0.007516 -0.044991 0.015552 0.029439 2.445371 2.214447 0.055010 0.568450 1.949712 0.206731 3.171953 0.014124 16 H 4.977895 3.252260 2.925367 0.112155 1.015949 0.74066784E+01 0.72204394E+02 1.743350 1.648991 -1.019089 2.392084 0.997250 3.676853 10.675983 0.456375 1.376716 -0.687627 0.017016 -0.014641 -0.027995 0.035883 -0.007857 0.003098 0.006682 0.025229 0.042821 -0.023405 0.007571 0.015834 1.780833 1.840686 -0.216517 -0.376829 1.505574 0.303513 1.996238 0.005050 17 H 5.985000 3.447832 5.009812 0.104998 1.263194 0.96337401E+01 0.10045635E+03 2.027627 1.890597 -1.234396 2.287874 0.993623 3.983422 12.025245 0.422172 1.391344 -0.684709 0.030420 -0.006803 -0.006196 0.031781 -0.000420 -0.013204 0.018340 0.017131 -0.007962 -0.025590 0.002876 0.022714 2.077927 2.859043 -0.254325 0.079135 1.707518 0.051006 1.667218 0.005853 18 H 1.614394 4.634362 4.529286 0.090498 1.111757 0.83523327E+01 0.84296932E+02 1.876477 1.768944 -1.288817 2.254724 0.994333 4.004763 12.012443 0.431967 1.404920 -0.680978 -0.036492 0.016287 -0.006607 0.040504 -0.007558 0.009776 0.003723 0.021275 0.016084 -0.017776 0.000872 0.016905 1.914549 2.400898 -0.287189 0.033836 1.663682 0.160572 1.679067 0.002476 19 H 1.916237 4.652697 0.675334 0.237035 1.151709 0.86871984E+01 0.91210031E+02 2.067430 1.902718 -2.177535 1.868927 0.990618 4.775732 16.098360 0.373287 1.562789 -0.643695 -0.007748 -0.032734 0.017973 0.038139 0.027176 -0.003049 0.019347 0.055049 0.034635 -0.050343 0.016290 0.034053 2.136966 2.139735 -0.028274 0.641677 1.739790 -0.072984 2.531373 0.040470 20 H 3.339008 4.854380 1.068197 0.329395 0.709199 0.50542330E+01 0.46394107E+02 1.593812 1.540299 -1.587782 2.258399 0.993036 3.196630 10.109484 0.379064 1.760297 -0.624177 0.024565 -0.004963 0.011802 0.027701 -0.006635 0.009243 0.007082 0.021200 -0.001049 -0.017834 0.001601 0.016233 1.603771 1.872195 0.356402 -0.040929 1.538489 -0.061561 1.400629 0.015410 21 H 1.324797 2.254318 3.118551 0.150406 1.107184 0.91013653E+01 0.93621384E+02 1.868053 1.840354 -1.438164 2.203488 0.993556 3.863233 11.605790 0.426688 1.395493 -0.683793 0.005993 -0.017703 0.014577 0.023703 -0.000334 -0.000884 -0.008662 0.005926 -0.008680 -0.010944 0.004399 0.006544 1.871911 1.682574 -0.057969 0.123758 2.106189 -0.354831 1.826969 0.001013 22 H 0.585677 3.606735 2.902639 0.139913 0.991573 0.76619888E+01 0.75167204E+02 1.720848 1.678180 -0.787869 2.508862 0.998619 3.532988 10.218810 0.452952 1.378373 -0.688898 -0.004083 0.018030 0.010511 0.021266 0.004762 -0.007951 0.007309 -0.000725 -0.008906 -0.013932 0.006260 0.007672 1.737944 1.865632 -0.249260 -0.196930 1.749780 0.310707 1.598421 0.001300 23 H 6.539700 1.520923 14.344362 0.039848 1.043448 0.83564215E+01 0.84057463E+02 1.771618 1.738935 -1.316574 2.226603 0.991427 4.189724 12.405445 0.448717 1.356993 -0.689292 0.021070 0.029274 0.026697 0.044873 -0.002268 0.000748 -0.003589 0.000366 -0.024745 -0.009228 0.002210 0.007018 1.796853 1.766339 0.280178 0.103373 1.940151 0.185264 1.684069 -0.002731 24 H 1.128851 0.196445 9.425460 0.066702 1.609410 0.13120736E+02 0.14829058E+03 2.389473 2.209870 -1.616479 2.089923 0.987330 4.650259 14.773352 0.388279 1.395747 -0.681916 0.019315 -0.019017 -0.026542 0.037937 -0.001648 -0.005065 0.034260 0.037922 0.007516 -0.044991 0.015552 0.029439 2.445367 2.214444 -0.055010 -0.568449 1.949710 0.206731 3.171948 0.014124 25 H 1.375945 1.113190 13.308633 0.112155 1.015950 0.74066799E+01 0.72204407E+02 1.743350 1.648991 -1.019088 2.392084 0.997250 3.676853 10.675981 0.456375 1.376715 -0.687627 0.017016 0.014641 0.027995 0.035883 0.007857 -0.003098 0.006682 0.025229 0.042821 -0.023405 0.007571 0.015834 1.780833 1.840686 0.216517 0.376829 1.505574 0.303513 1.996238 0.005050 26 H 2.383050 0.917618 11.224188 0.104998 1.263198 0.96337851E+01 0.10045694E+03 2.027632 1.890601 -1.234400 2.287872 0.993623 3.983432 12.025283 0.422171 1.391343 -0.684709 0.030420 0.006803 0.006196 0.031781 0.000419 0.013204 0.018340 0.017131 -0.007962 -0.025590 0.002876 0.022714 2.077932 2.859051 0.254326 -0.079135 1.707522 0.051006 1.667222 0.005854 27 H 5.216344 8.461988 11.704714 0.090498 1.111757 0.83523281E+01 0.84296875E+02 1.876477 1.768944 -1.288816 2.254724 0.994333 4.004762 12.012440 0.431967 1.404921 -0.680978 -0.036492 -0.016287 0.006607 0.040504 0.007558 -0.009776 0.003723 0.021275 0.016084 -0.017777 0.000872 0.016905 1.914549 2.400897 0.287189 -0.033836 1.663682 0.160572 1.679066 0.002476 28 H 5.518187 8.443653 15.558666 0.237034 1.151715 0.86872509E+01 0.91210711E+02 2.067435 1.902723 -2.177537 1.868925 0.990618 4.775746 16.098413 0.373287 1.562787 -0.643695 -0.007748 0.032734 -0.017973 0.038139 -0.027177 0.003049 0.019347 0.055049 0.034635 -0.050343 0.016290 0.034054 2.136972 2.139740 0.028274 -0.641680 1.739794 -0.072984 2.531381 0.040470 29 H 6.940958 8.241970 15.165803 0.329395 0.709199 0.50542256E+01 0.46394024E+02 1.593811 1.540298 -1.587781 2.258400 0.993036 3.196628 10.109477 0.379064 1.760297 -0.624177 0.024565 0.004963 -0.011801 0.027701 0.006635 -0.009243 0.007081 0.021200 -0.001049 -0.017834 0.001601 0.016232 1.603770 1.872194 -0.356402 0.040929 1.538488 -0.061561 1.400628 0.015410 30 H 4.926747 2.111132 13.115449 0.150406 1.107184 0.91013701E+01 0.93621444E+02 1.868053 1.840355 -1.438163 2.203488 0.993556 3.863234 11.605793 0.426688 1.395492 -0.683793 0.005993 0.017703 -0.014577 0.023703 0.000334 0.000884 -0.008662 0.005926 -0.008680 -0.010944 0.004399 0.006544 1.871911 1.682575 0.057969 -0.123758 2.106190 -0.354831 1.826969 0.001013 31 H 4.187627 0.758715 13.331361 0.139913 0.991572 0.76619850E+01 0.75167157E+02 1.720848 1.678179 -0.787869 2.508863 0.998619 3.532987 10.218806 0.452952 1.378373 -0.688898 -0.004083 -0.018030 -0.010511 0.021266 -0.004762 0.007951 0.007310 -0.000725 -0.008906 -0.013932 0.006260 0.007672 1.737944 1.865631 0.249260 0.196930 1.749779 0.310707 1.598421 0.001300 32 H 4.266150 7.209977 6.227362 0.039848 1.043447 0.83564152E+01 0.84057385E+02 1.771617 1.738934 -1.316573 2.226603 0.991427 4.189723 12.405442 0.448717 1.356993 -0.689292 -0.021070 -0.029274 0.026697 0.044873 -0.002268 -0.000748 0.003589 0.000366 -0.024745 -0.009228 0.002210 0.007018 1.796852 1.766338 0.280178 -0.103373 1.940150 -0.185264 1.684068 -0.002731 33 H 2.473099 8.534455 1.308460 0.066702 1.609404 0.13120677E+02 0.14828973E+03 2.389467 2.209865 -1.616474 2.089926 0.987330 4.650246 14.773298 0.388280 1.395747 -0.681916 -0.019315 0.019017 -0.026542 0.037937 -0.001648 0.005065 -0.034259 0.037922 0.007517 -0.044990 0.015552 0.029439 2.445362 2.214439 -0.055010 0.568447 1.949706 -0.206730 3.171940 0.014124 34 H 2.226005 7.617710 5.191633 0.112155 1.015950 0.74066866E+01 0.72204499E+02 1.743352 1.648992 -1.019091 2.392083 0.997250 3.676856 10.675997 0.456374 1.376716 -0.687627 -0.017016 -0.014641 0.027995 0.035883 0.007857 0.003098 -0.006682 0.025229 0.042821 -0.023405 0.007571 0.015834 1.780835 1.840688 0.216517 -0.376830 1.505576 -0.303514 1.996240 0.005050 35 H 1.218900 7.813282 3.107188 0.104998 1.263193 0.96337304E+01 0.10045621E+03 2.027625 1.890596 -1.234394 2.287875 0.993623 3.983419 12.025229 0.422172 1.391343 -0.684709 -0.030420 -0.006803 0.006196 0.031781 0.000420 -0.013203 -0.018340 0.017131 -0.007962 -0.025590 0.002876 0.022714 2.077925 2.859040 0.254324 0.079135 1.707517 -0.051005 1.667217 0.005853 36 H 5.589506 0.268912 3.587714 0.090498 1.111757 0.83523259E+01 0.84296842E+02 1.876476 1.768943 -1.288816 2.254724 0.994333 4.004761 12.012434 0.431967 1.404920 -0.680978 0.036492 0.016287 0.006607 0.040504 0.007558 0.009776 -0.003723 0.021275 0.016084 -0.017776 0.000872 0.016905 1.914548 2.400896 0.287188 0.033836 1.663681 -0.160572 1.679066 0.002476 37 H 5.287663 0.287247 7.441666 0.237034 1.151722 0.86873127E+01 0.91211525E+02 2.067442 1.902729 -2.177541 1.868923 0.990618 4.775765 16.098493 0.373287 1.562786 -0.643696 0.007748 -0.032734 -0.017974 0.038139 -0.027177 -0.003049 -0.019347 0.055049 0.034636 -0.050344 0.016290 0.034054 2.136979 2.139749 0.028274 0.641683 1.739800 0.072984 2.531390 0.040470 38 H 3.864892 0.488930 7.048803 0.329395 0.709204 0.50542785E+01 0.46394638E+02 1.593820 1.540306 -1.587791 2.258394 0.993035 3.196647 10.109556 0.379063 1.760297 -0.624177 -0.024565 -0.004963 -0.011802 0.027701 0.006635 0.009243 -0.007082 0.021200 -0.001049 -0.017834 0.001602 0.016233 1.603779 1.872205 -0.356405 -0.040929 1.538496 0.061562 1.400636 0.015410 39 H 5.879103 6.619768 4.998449 0.150406 1.107184 0.91013655E+01 0.93621391E+02 1.868053 1.840355 -1.438163 2.203488 0.993556 3.863233 11.605792 0.426687 1.395493 -0.683793 -0.005993 -0.017703 -0.014577 0.023703 0.000334 -0.000884 0.008662 0.005926 -0.008680 -0.010944 0.004399 0.006544 1.871911 1.682575 0.057969 0.123758 2.106190 0.354831 1.826969 0.001013 40 H 6.618223 7.972185 5.214361 0.139913 0.991573 0.76619925E+01 0.75167246E+02 1.720849 1.678180 -0.787869 2.508862 0.998619 3.532989 10.218812 0.452953 1.378372 -0.688898 0.004083 0.018030 -0.010511 0.021266 -0.004762 -0.007951 -0.007310 -0.000725 -0.008906 -0.013932 0.006260 0.007672 1.737944 1.865632 0.249260 -0.196930 1.749780 -0.310707 1.598421 0.001300 41 C 1.185042 5.127658 10.342681 0.252229 21.991883 0.27602181E+03 0.58865596E+04 7.328733 5.829315 -0.386088 1.937839 0.997369 24.158136 69.717961 0.622107 0.461661 -1.020552 0.054654 -0.082593 -0.061669 0.116670 0.013885 0.010974 0.025944 0.032145 -0.017974 -0.035933 0.000554 0.035379 8.348605 7.699981 1.605435 -1.237224 6.653675 0.616987 10.692160 0.007674 42 C 0.447362 4.850888 11.631661 0.032471 33.722626 0.41498290E+03 0.95941636E+04 9.173180 6.830562 0.189457 2.087191 0.999564 26.141449 73.290311 0.628370 0.421613 -1.066352 -0.017534 0.011852 -0.015183 0.026047 0.004689 -0.015689 0.012005 -0.016803 0.060613 -0.027078 -0.001924 0.029001 10.808039 10.966742 -0.527442 -2.906273 6.214580 -3.390908 15.242794 0.009211 43 C 6.477026 4.629996 14.089489 0.028203 27.786738 0.38308889E+03 0.89163892E+04 8.437434 6.844361 -0.346050 1.883477 0.997082 29.558047 90.724435 0.573877 0.458561 -1.016680 0.051020 -0.034812 -0.040121 0.073652 0.014442 -0.035303 -0.053291 -0.026578 -0.038216 -0.060895 -0.012118 0.073014 9.050761 10.465463 -1.669152 0.075322 5.978805 -1.916112 10.708015 0.087907 44 C 6.318541 5.181789 11.774520 -0.145317 30.987096 0.44674686E+03 0.10630410E+05 8.691512 7.140910 0.176405 2.028439 0.999516 29.932402 88.069511 0.601369 0.428033 -1.051371 0.007651 0.009740 0.035928 0.038003 -0.017099 0.001737 -0.020052 0.005183 0.055536 -0.031026 0.000046 0.030980 9.354600 11.201954 -1.360857 -1.476815 5.739705 -1.878996 11.122140 0.120040 45 C 5.719176 5.068287 13.014798 -0.131976 31.554551 0.45110736E+03 0.10807811E+05 8.890124 7.222500 0.028253 1.983119 0.998784 30.389716 91.022691 0.589552 0.433637 -1.043347 0.025667 0.002826 -0.034469 0.043068 -0.001994 0.013733 -0.032319 0.018084 -0.099850 -0.052664 0.017993 0.034671 9.573083 11.022304 -1.499536 -0.228881 6.241360 -2.306203 11.455587 0.008743 46 C 1.107239 4.378546 12.746937 -0.025674 31.229695 0.40603564E+03 0.95179696E+04 8.981585 6.973508 -0.166357 1.936325 0.998163 29.366713 88.290376 0.581776 0.449128 -1.029596 -0.038930 -0.014142 0.057520 0.070881 -0.014736 -0.037788 -0.017809 0.016200 -0.147312 -0.069530 0.020256 0.049273 10.121263 9.380943 -1.465871 -0.414098 6.546545 -3.280967 14.436302 0.082835 47 C 2.441402 5.774617 10.586191 -0.432356 31.795080 0.48648130E+03 0.11842032E+05 8.742322 7.276246 -0.293694 1.884554 0.997692 32.207060 96.293606 0.616547 0.408112 -1.062453 -0.052130 -0.026896 -0.035123 0.068371 0.009059 0.035691 0.021461 -0.016397 -0.008719 -0.042052 -0.002718 0.044770 9.774842 12.154046 3.317725 -2.003211 8.513348 -1.545390 8.657132 0.003031 48 C 3.241035 6.391892 9.462799 0.670240 20.587301 0.22346213E+03 0.45079838E+04 6.979585 5.367893 0.202295 2.147216 0.999667 21.059087 58.575399 0.627903 0.483543 -1.011608 0.017983 0.019416 -0.023874 0.035641 -0.052068 0.000938 -0.012678 0.011647 -0.112257 -0.045013 -0.026860 0.071873 7.876544 8.299313 3.406943 -0.493123 6.389691 0.050504 8.940627 0.016705 49 C 2.416908 3.603242 2.225681 0.252229 21.991890 0.27602196E+03 0.58865633E+04 7.328732 5.829314 -0.386088 1.937839 0.997369 24.158136 69.717945 0.622107 0.461660 -1.020553 -0.054654 0.082593 -0.061669 0.116669 0.013886 -0.010974 -0.025944 0.032145 -0.017974 -0.035933 0.000554 0.035379 8.348603 7.699980 1.605435 1.237224 6.653673 -0.616983 10.692156 0.007674 50 C 3.154588 3.880012 3.514661 0.032471 33.722624 0.41498287E+03 0.95941629E+04 9.173180 6.830562 0.189456 2.087191 0.999564 26.141448 73.290309 0.628370 0.421613 -1.066352 0.017534 -0.011852 -0.015183 0.026047 0.004689 0.015689 -0.012005 -0.016803 0.060612 -0.027078 -0.001924 0.029001 10.808039 10.966742 -0.527441 2.906272 6.214580 3.390909 15.242793 0.009211 51 C 4.328824 4.100904 5.972489 0.028203 27.786757 0.38308911E+03 0.89163973E+04 8.437440 6.844364 -0.346055 1.883475 0.997082 29.558081 90.724606 0.573877 0.458562 -1.016680 -0.051021 0.034812 -0.040121 0.073653 0.014442 0.035303 0.053292 -0.026578 -0.038217 -0.060896 -0.012118 0.073015 9.050769 10.465473 -1.669153 -0.075321 5.978809 1.916114 10.708025 0.087906 52 C 4.487309 3.549111 3.657520 -0.145317 30.987079 0.44674652E+03 0.10630399E+05 8.691508 7.140907 0.176405 2.028440 0.999516 29.932390 88.069462 0.601369 0.428033 -1.051371 -0.007651 -0.009740 0.035927 0.038003 -0.017099 -0.001737 0.020052 0.005183 0.055536 -0.031026 0.000046 0.030980 9.354596 11.201949 -1.360856 1.476814 5.739702 1.878996 11.122136 0.120039 53 C 5.086674 3.662613 4.897798 -0.131977 31.554570 0.45110766E+03 0.10807820E+05 8.890130 7.222504 0.028251 1.983118 0.998784 30.389731 91.022769 0.589551 0.433637 -1.043347 -0.025667 -0.002826 -0.034469 0.043068 -0.001994 -0.013733 0.032319 0.018083 -0.099851 -0.052665 0.017993 0.034671 9.573090 11.022311 -1.499538 0.228878 6.241364 2.306206 11.455595 0.008743 54 C 2.494711 4.352354 4.629937 -0.025674 31.229704 0.40603575E+03 0.95179730E+04 8.981588 6.973510 -0.166359 1.936325 0.998163 29.366722 88.290419 0.581776 0.449128 -1.029596 0.038930 0.014142 0.057520 0.070881 -0.014736 0.037788 0.017809 0.016200 -0.147312 -0.069530 0.020256 0.049273 10.121266 9.380948 -1.465872 0.414099 6.546547 3.280968 14.436304 0.082835 55 C 1.160548 2.956283 2.469191 -0.432356 31.795088 0.48648143E+03 0.11842036E+05 8.742324 7.276247 -0.293695 1.884554 0.997692 32.207067 96.293629 0.616547 0.408112 -1.062453 0.052130 0.026896 -0.035123 0.068371 0.009059 -0.035691 -0.021461 -0.016397 -0.008720 -0.042052 -0.002718 0.044770 9.774843 12.154047 3.317724 2.003214 8.513347 1.545392 8.657136 0.003031 56 C 0.360915 2.339008 1.345799 0.670240 20.587301 0.22346211E+03 0.45079830E+04 6.979584 5.367892 0.202295 2.147216 0.999667 21.059084 58.575378 0.627903 0.483543 -1.011608 -0.017983 -0.019416 -0.023873 0.035641 -0.052068 -0.000938 0.012678 0.011646 -0.112257 -0.045013 -0.026860 0.071873 7.876542 8.299310 3.406941 0.493124 6.389688 -0.050504 8.940629 0.016705 57 C 6.018858 0.762208 14.008319 0.252229 21.991890 0.27602195E+03 0.58865628E+04 7.328732 5.829314 -0.386088 1.937839 0.997369 24.158135 69.717940 0.622107 0.461660 -1.020553 -0.054654 -0.082593 0.061669 0.116669 -0.013886 0.010974 -0.025944 0.032145 -0.017974 -0.035933 0.000554 0.035379 8.348604 7.699980 -1.605434 -1.237224 6.653673 -0.616984 10.692158 0.007674 58 C 6.756538 0.485438 12.719339 0.032471 33.722618 0.41498275E+03 0.95941594E+04 9.173179 6.830561 0.189457 2.087191 0.999564 26.141443 73.290289 0.628370 0.421613 -1.066352 0.017534 0.011852 0.015183 0.026047 -0.004689 -0.015689 -0.012005 -0.016803 0.060612 -0.027078 -0.001924 0.029001 10.808038 10.966741 0.527441 -2.906273 6.214579 3.390908 15.242793 0.009210 59 C 0.726874 0.264546 10.261511 0.028203 27.786766 0.38308927E+03 0.89164019E+04 8.437443 6.844366 -0.346055 1.883475 0.997082 29.558084 90.724617 0.573877 0.458562 -1.016680 -0.051020 -0.034812 0.040121 0.073652 -0.014442 -0.035303 0.053291 -0.026578 -0.038217 -0.060896 -0.012118 0.073015 9.050771 10.465478 1.669155 0.075323 5.978811 1.916114 10.708025 0.087906 60 C 0.885359 0.816339 12.576480 -0.145316 30.987066 0.44674627E+03 0.10630392E+05 8.691506 7.140905 0.176406 2.028440 0.999516 29.932380 88.069420 0.601369 0.428033 -1.051371 -0.007651 0.009740 -0.035927 0.038002 0.017098 0.001737 0.020052 0.005183 0.055535 -0.031026 0.000046 0.030980 9.354593 11.201946 1.360855 -1.476814 5.739700 1.878995 11.122133 0.120038 61 C 1.484724 0.702837 11.336202 -0.131976 31.554567 0.45110754E+03 0.10807817E+05 8.890130 7.222503 0.028249 1.983118 0.998784 30.389734 91.022786 0.589551 0.433637 -1.043347 -0.025667 0.002826 0.034469 0.043068 0.001994 0.013734 0.032319 0.018083 -0.099850 -0.052665 0.017994 0.034671 9.573090 11.022315 1.499539 -0.228879 6.241363 2.306205 11.455592 0.008743 62 C 6.096661 0.013096 11.604063 -0.025674 31.229702 0.40603572E+03 0.95179724E+04 8.981588 6.973510 -0.166359 1.936325 0.998163 29.366720 88.290417 0.581776 0.449128 -1.029596 0.038930 -0.014142 -0.057520 0.070881 0.014736 -0.037788 0.017809 0.016200 -0.147312 -0.069530 0.020256 0.049273 10.121267 9.380948 1.465872 -0.414099 6.546547 3.280968 14.436305 0.082835 63 C 4.762498 1.409167 13.764809 -0.432355 31.795078 0.48648127E+03 0.11842031E+05 8.742321 7.276245 -0.293694 1.884554 0.997692 32.207060 96.293600 0.616547 0.408112 -1.062453 0.052130 -0.026896 0.035123 0.068371 -0.009059 0.035691 -0.021461 -0.016397 -0.008720 -0.042052 -0.002718 0.044769 9.774840 12.154042 -3.317722 -2.003212 8.513345 1.545390 8.657134 0.003031 64 C 3.962865 2.026442 14.888201 0.670240 20.587301 0.22346211E+03 0.45079832E+04 6.979584 5.367892 0.202295 2.147216 0.999667 21.059084 58.575378 0.627903 0.483543 -1.011608 -0.017983 0.019416 0.023873 0.035641 0.052068 0.000938 0.012678 0.011646 -0.112257 -0.045013 -0.026860 0.071873 7.876542 8.299310 -3.406940 -0.493123 6.389688 -0.050504 8.940629 0.016706 65 C 4.786992 7.968692 5.891319 0.252229 21.991885 0.27602184E+03 0.58865603E+04 7.328733 5.829315 -0.386088 1.937839 0.997369 24.158137 69.717960 0.622107 0.461661 -1.020552 0.054654 0.082593 0.061669 0.116670 -0.013885 -0.010974 0.025944 0.032145 -0.017974 -0.035933 0.000554 0.035379 8.348605 7.699981 -1.605435 1.237223 6.653675 0.616987 10.692160 0.007674 66 C 4.049312 8.245462 4.602339 0.032471 33.722630 0.41498293E+03 0.95941648E+04 9.173181 6.830563 0.189456 2.087191 0.999564 26.141450 73.290317 0.628370 0.421613 -1.066352 -0.017534 -0.011852 0.015183 0.026047 -0.004689 0.015689 0.012005 -0.016803 0.060612 -0.027077 -0.001924 0.029001 10.808040 10.966743 0.527442 2.906273 6.214581 -3.390909 15.242796 0.009210 67 C 2.875076 8.466354 2.144511 0.028203 27.786745 0.38308898E+03 0.89163920E+04 8.437436 6.844362 -0.346052 1.883476 0.997082 29.558055 90.724474 0.573877 0.458561 -1.016680 0.051020 0.034812 0.040121 0.073652 -0.014442 0.035303 -0.053291 -0.026578 -0.038216 -0.060896 -0.012118 0.073014 9.050763 10.465465 1.669152 -0.075322 5.978806 -1.916112 10.708018 0.087906 68 C 2.716591 7.914561 4.459480 -0.145316 30.987088 0.44674669E+03 0.10630404E+05 8.691509 7.140908 0.176405 2.028439 0.999516 29.932397 88.069487 0.601369 0.428033 -1.051371 0.007651 -0.009740 -0.035927 0.038003 0.017099 -0.001737 -0.020052 0.005183 0.055536 -0.031026 0.000046 0.030980 9.354597 11.201950 1.360856 1.476813 5.739703 -1.878996 11.122137 0.120038 69 C 2.117226 8.028063 3.219202 -0.131976 31.554553 0.45110737E+03 0.10807811E+05 8.890125 7.222501 0.028253 1.983119 0.998784 30.389716 91.022692 0.589552 0.433637 -1.043347 0.025666 -0.002826 0.034469 0.043068 0.001994 -0.013733 -0.032319 0.018084 -0.099850 -0.052664 0.017993 0.034671 9.573084 11.022304 1.499536 0.228880 6.241361 -2.306204 11.455588 0.008743 70 C 4.709189 -0.013096 3.487063 -0.025674 31.229692 0.40603557E+03 0.95179677E+04 8.981585 6.973508 -0.166358 1.936325 0.998163 29.366712 88.290377 0.581776 0.449128 -1.029596 -0.038930 0.014142 -0.057520 0.070881 0.014736 0.037788 -0.017809 0.016200 -0.147312 -0.069530 0.020256 0.049273 10.121264 9.380943 1.465871 0.414098 6.546545 -3.280968 14.436303 0.082835 71 C 6.043352 7.321733 5.647809 -0.432356 31.795084 0.48648138E+03 0.11842034E+05 8.742322 7.276246 -0.293695 1.884554 0.997692 32.207066 96.293626 0.616547 0.408112 -1.062453 -0.052130 0.026896 0.035123 0.068371 -0.009059 -0.035691 0.021461 -0.016397 -0.008720 -0.042052 -0.002718 0.044770 9.774842 12.154045 -3.317725 2.003211 8.513349 -1.545390 8.657133 0.003031 72 C 6.842985 6.704458 6.771201 0.670240 20.587303 0.22346215E+03 0.45079843E+04 6.979585 5.367893 0.202294 2.147215 0.999667 21.059088 58.575399 0.627903 0.483543 -1.011608 0.017983 -0.019416 0.023874 0.035641 0.052068 -0.000938 -0.012678 0.011647 -0.112257 -0.045013 -0.026860 0.071873 7.876543 8.299313 -3.406943 0.493123 6.389690 0.050504 8.940627 0.016706 73 N 0.556861 4.302588 13.966110 -0.228544 42.374381 0.59078096E+03 0.14998722E+05 10.696744 8.232379 -0.607358 1.814025 0.996636 30.673921 91.691765 0.560819 0.430185 -1.055391 -0.087179 0.012301 -0.138149 0.163819 -0.057269 -0.076520 -0.056477 0.093796 -0.001786 -0.131645 0.026752 0.104893 12.181481 13.821178 -2.212776 0.149300 7.172790 -2.441201 15.550474 0.101992 74 N 1.025115 4.253694 9.313446 -0.738319 36.196147 0.56502569E+03 0.14398049E+05 9.547629 7.824356 -0.808640 1.698718 0.994488 36.658304 115.238336 0.591576 0.406313 -1.054787 -0.001785 0.159469 0.141466 0.213181 0.066757 -0.020676 -0.050863 0.209593 0.016955 -0.140184 0.008947 0.131237 10.393380 8.183394 1.419896 -2.000115 8.515405 2.712176 14.481342 0.086656 75 N 3.045089 4.428312 5.849110 -0.228544 42.374427 0.59078161E+03 0.14998745E+05 10.696754 8.232385 -0.607362 1.814024 0.996636 30.673947 91.691889 0.560819 0.430185 -1.055390 0.087179 -0.012301 -0.138150 0.163819 -0.057270 0.076520 0.056478 0.093796 -0.001787 -0.131646 0.026753 0.104893 12.181493 13.821197 -2.212779 -0.149300 7.172796 2.441203 15.550485 0.101991 76 N 2.576835 4.477206 1.196446 -0.738319 36.196095 0.56502493E+03 0.14398020E+05 9.547615 7.824348 -0.808633 1.698721 0.994488 36.658214 115.237904 0.591577 0.406312 -1.054788 0.001785 -0.159468 0.141466 0.213180 0.066757 0.020676 0.050861 0.209593 0.016954 -0.140183 0.008946 0.131237 10.393364 8.183376 1.419892 2.000108 8.515394 -2.712173 14.481323 0.086655 77 N 6.647039 8.668038 10.384890 -0.228544 42.374430 0.59078163E+03 0.14998746E+05 10.696755 8.232386 -0.607362 1.814024 0.996636 30.673949 91.691904 0.560819 0.430185 -1.055390 0.087179 0.012300 0.138150 0.163819 0.057270 -0.076520 0.056478 0.093796 -0.001786 -0.131647 0.026753 0.104894 12.181495 13.821199 2.212780 0.149301 7.172797 2.441204 15.550487 0.101991 78 N 6.178785 8.619144 15.037554 -0.738319 36.196106 0.56502501E+03 0.14398024E+05 9.547617 7.824349 -0.808634 1.698720 0.994488 36.658231 115.237981 0.591576 0.406312 -1.054788 0.001785 0.159468 -0.141466 0.213180 -0.066758 -0.020676 0.050862 0.209593 0.016954 -0.140183 0.008946 0.131237 10.393367 8.183379 -1.419891 -2.000111 8.515394 -2.712174 14.481329 0.086656 79 N 4.158811 0.062862 2.267890 -0.228544 42.374398 0.59078119E+03 0.14998730E+05 10.696748 8.232382 -0.607360 1.814024 0.996636 30.673930 91.691809 0.560819 0.430185 -1.055391 -0.087179 -0.012301 0.138149 0.163819 0.057269 0.076520 -0.056478 0.093796 -0.001786 -0.131646 0.026752 0.104893 12.181485 13.821183 2.212776 -0.149301 7.172792 -2.441202 15.550480 0.101991 80 N 4.627065 0.111756 6.920554 -0.738319 36.196146 0.56502568E+03 0.14398048E+05 9.547628 7.824355 -0.808640 1.698718 0.994488 36.658302 115.238326 0.591576 0.406313 -1.054787 -0.001785 -0.159469 -0.141467 0.213181 -0.066757 0.020676 -0.050864 0.209595 0.016954 -0.140185 0.008947 0.131238 10.393379 8.183393 -1.419896 2.000115 8.515404 2.712176 14.481341 0.086655 81 O 4.121351 7.195135 9.826440 -0.517101 40.546498 0.57156961E+03 0.13978547E+05 9.419759 7.464284 0.042847 2.089627 0.993348 27.015530 72.069380 0.685133 0.365543 -1.131718 0.023520 -0.010848 -0.035918 0.044283 0.033184 0.011245 0.001749 0.063635 -0.153307 -0.052331 -0.020178 0.072509 10.683343 14.313300 6.345358 0.800873 10.514661 0.544217 7.222067 0.001242 82 O 3.032842 6.097661 8.269600 -0.499850 32.709498 0.50931599E+03 0.12056362E+05 8.012007 6.965539 0.431945 2.235059 0.993625 25.938364 67.240290 0.724309 0.357235 -1.142557 -0.018064 -0.003764 -0.006741 0.019645 -0.010555 0.037149 0.034893 0.011700 0.084009 -0.055929 -0.003424 0.059354 8.580340 6.856989 1.730683 1.217640 6.255949 2.006296 12.628082 -0.010412 83 O 6.684499 1.535765 1.709440 -0.517101 40.546475 0.57156924E+03 0.13978535E+05 9.419754 7.464281 0.042849 2.089628 0.993348 27.015524 72.069343 0.685133 0.365543 -1.131718 -0.023519 0.010848 -0.035918 0.044283 0.033184 -0.011245 -0.001749 0.063634 -0.153308 -0.052331 -0.020178 0.072509 10.683335 14.313288 6.345352 -0.800872 10.514653 -0.544217 7.222065 0.001242 84 O 0.569108 2.633239 0.152600 -0.499851 32.709507 0.50931606E+03 0.12056364E+05 8.012008 6.965539 0.431947 2.235059 0.993625 25.938370 67.240299 0.724309 0.357234 -1.142557 0.018064 0.003764 -0.006741 0.019645 -0.010556 -0.037149 -0.034893 0.011700 0.084008 -0.055929 -0.003424 0.059354 8.580342 6.856988 1.730682 -1.217640 6.255948 -2.006297 12.628089 -0.010412 85 O 3.082549 2.829685 14.524560 -0.517102 40.546474 0.57156923E+03 0.13978534E+05 9.419754 7.464281 0.042850 2.089628 0.993348 27.015524 72.069341 0.685133 0.365543 -1.131718 -0.023519 -0.010848 0.035918 0.044282 -0.033184 0.011245 -0.001749 0.063634 -0.153308 -0.052331 -0.020178 0.072509 10.683335 14.313288 -6.345352 0.800872 10.514652 -0.544217 7.222065 0.001242 86 O 4.171058 1.732211 16.081400 -0.499851 32.709500 0.50931594E+03 0.12056360E+05 8.012006 6.965538 0.431947 2.235059 0.993625 25.938367 67.240288 0.724309 0.357234 -1.142557 0.018064 -0.003764 0.006741 0.019645 0.010556 0.037149 -0.034893 0.011700 0.084008 -0.055930 -0.003424 0.059354 8.580340 6.856987 -1.730682 1.217640 6.255947 -2.006296 12.628087 -0.010412 87 O 0.519401 5.901215 6.407560 -0.517101 40.546502 0.57156967E+03 0.13978548E+05 9.419759 7.464284 0.042847 2.089627 0.993348 27.015532 72.069383 0.685133 0.365543 -1.131718 0.023520 0.010848 0.035918 0.044283 -0.033184 -0.011245 0.001749 0.063635 -0.153307 -0.052331 -0.020178 0.072509 10.683343 14.313300 -6.345359 -0.800872 10.514661 0.544217 7.222067 0.001242 88 O 6.634792 6.998689 7.964400 -0.499850 32.709498 0.50931598E+03 0.12056362E+05 8.012007 6.965539 0.431945 2.235059 0.993625 25.938364 67.240291 0.724309 0.357235 -1.142557 -0.018064 0.003764 0.006741 0.019645 0.010555 -0.037149 0.034893 0.011700 0.084009 -0.055929 -0.003424 0.059354 8.580340 6.856989 -1.730683 -1.217640 6.255949 2.006296 12.628082 -0.010412 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.631362 The total net atomic charge of the unit cell is 0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.