192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.585000 0.000000 0.000000 }, { 0.000000 17.703000 0.000000 }, { 0.000000 -8.851500 15.331248 }] Zn 0.205984 8.932845 1.089898 0.728226 Zn 3.734282 5.328957 7.050228 0.727951 Zn 7.262686 12.292698 7.191122 0.727517 Zn 5.498484 -0.081345 14.241350 0.728226 Zn 9.026782 3.522543 8.281020 0.727951 Zn 1.970186 -3.441198 8.140126 0.727517 H 9.819704 0.170834 14.084818 0.262092 H 0.581117 2.498778 14.627544 0.112786 H 9.640818 2.297849 14.929569 0.131994 H 8.204434 1.579108 12.795460 0.133238 H 1.084963 3.618493 12.544027 0.135901 H 0.539835 4.139847 10.383854 0.093062 H 7.787385 2.124360 10.609224 0.102876 H 1.369699 0.840893 12.961037 0.087762 H 1.707361 -1.389685 12.344721 0.068310 H 9.606946 -0.602787 11.990569 0.136276 H 10.335194 -1.679130 11.113622 0.158907 H 0.207466 -0.180571 11.056896 0.152486 H 10.275918 -2.048237 14.166073 0.137594 H 1.174935 -2.552773 14.199802 0.157916 H 0.204291 -3.042261 13.069889 0.155941 H 2.763003 3.260893 8.140893 0.263252 H 4.109415 2.566935 5.853470 0.112183 H 2.584116 2.928961 5.876467 0.128928 H 1.147732 1.440139 7.565971 0.131942 H 4.613261 0.202699 5.925527 0.135514 H 4.068133 -1.928742 6.554109 0.091139 H 0.730683 -0.725823 8.186886 0.103731 H 4.897997 1.952641 8.122495 0.088730 H 5.235659 2.534184 10.362391 0.069185 H 2.550244 1.834031 9.857992 0.137787 H 3.278492 1.612743 11.228606 0.159857 H 3.735764 0.814338 9.959179 0.154267 H 3.219216 4.440798 10.022037 0.138636 H 4.703233 4.722275 10.442113 0.156851 H 3.732589 3.988486 11.430979 0.158011 H 6.291406 -3.431727 8.436786 0.265303 H 7.637818 -5.065713 10.181482 0.113392 H 6.112520 -5.226811 9.856459 0.128716 H 4.676135 -3.019247 10.301066 0.133621 H 8.141664 -3.821193 12.192942 0.135873 H 7.596537 -2.211105 13.724533 0.089883 H 4.259086 -1.398537 11.866386 0.103526 H 8.426401 -2.793533 9.578964 0.089134 H 8.764062 -1.144499 7.955385 0.070970 H 6.078648 -1.231244 8.813934 0.134199 H 6.806896 0.066386 8.320268 0.158018 H 7.264168 -0.633767 9.646421 0.151606 H 6.747620 -2.392560 6.474386 0.139857 H 8.231637 -2.169503 6.020581 0.157879 H 7.260992 -0.946225 6.161629 0.157404 H 4.527205 8.680666 1.246430 0.262092 H 5.873617 6.352722 0.703704 0.112786 H 4.348318 6.553651 0.401679 0.131994 H 2.911934 7.272392 2.535788 0.133238 H 6.377463 5.233007 2.787221 0.135901 H 5.832335 4.711653 4.947394 0.093062 H 2.494885 6.727140 4.722024 0.102876 H 6.662199 8.010608 2.370211 0.087762 H 6.999861 10.241186 2.986527 0.068310 H 4.314446 9.454287 3.340679 0.136276 H 5.042694 10.530630 4.217626 0.158907 H 5.499966 9.032071 4.274352 0.152486 H 4.983418 10.899737 1.165175 0.137594 H 6.467435 11.404273 1.131446 0.157916 H 5.496791 11.893761 2.261359 0.155941 H 8.055503 5.590607 7.190355 0.263252 H 9.401915 6.284565 9.477778 0.112183 H 7.876616 5.922539 9.454781 0.128928 H 6.440232 7.411361 7.765277 0.131942 H 9.905761 8.648801 9.405721 0.135514 H 9.360633 10.780242 8.777139 0.091139 H 6.023183 9.577323 7.144362 0.103731 H 10.190497 6.898859 7.208753 0.088730 H 10.528159 6.317316 4.968857 0.069185 H 7.842744 7.017469 5.473256 0.137787 H 8.570992 7.238757 4.102642 0.159857 H 9.028264 8.037162 5.372069 0.154267 H 8.511716 4.410702 5.309211 0.138636 H 9.995733 4.129225 4.889135 0.156852 H 9.025089 4.863014 3.900269 0.158011 H 0.998906 12.283227 6.894462 0.265303 H 2.345318 13.917213 5.149766 0.113392 H 0.820020 14.078311 5.474789 0.128716 H 9.968635 11.870747 5.030182 0.133621 H 2.849164 12.672693 3.138306 0.135873 H 2.304037 11.062605 1.606715 0.089883 H 9.551586 10.250037 3.464862 0.103526 H 3.133901 11.645033 5.752284 0.089134 H 3.471562 9.995999 7.375863 0.070970 H 0.786148 10.082744 6.517314 0.134199 H 1.514396 8.785114 7.010980 0.158018 H 1.971668 9.485267 5.684827 0.151606 H 1.455120 11.244060 8.856862 0.139857 H 2.939137 11.021003 9.310667 0.157879 H 1.968492 9.797725 9.169619 0.157404 C 2.379508 -0.088515 14.506427 0.600916 C 10.359540 2.049122 14.327051 -0.134741 C 10.021878 2.527103 12.938040 0.156893 C 8.818364 2.089839 12.318658 -0.179503 C 0.290029 3.303380 12.179143 -0.205357 C 10.537368 3.608757 10.871388 0.090818 C 8.570675 2.428852 11.007836 0.096743 C 1.148473 0.122151 13.589618 -0.072398 C 0.860561 -1.134762 12.767863 0.108314 C 10.451629 -0.874528 11.624152 -0.507500 C 0.444570 -2.300505 13.627946 -0.503802 C 5.907806 3.755691 8.154691 0.600341 C 3.302838 2.531529 6.393130 -0.133369 C 2.965176 1.089620 6.673692 0.162824 C 1.761662 0.771851 7.362065 -0.179285 C 3.818327 0.044257 6.380865 -0.207442 C 3.480666 -1.240980 6.770279 0.093816 C 1.513973 -0.532860 7.723883 0.094786 C 4.676771 2.856379 8.430653 -0.075380 C 4.388859 2.773175 9.930049 0.106950 C 3.394927 1.652575 10.276536 -0.511634 C 3.972868 4.100900 10.509571 -0.504652 C 9.436210 -3.667176 8.001378 0.598792 C 6.831241 -4.580651 9.942314 -0.131907 C 6.493580 -3.616723 11.050764 0.158755 C 5.290065 -2.861690 10.981773 -0.181647 C 7.346731 -3.347637 12.102487 -0.205203 C 7.009069 -2.367776 13.020829 0.092190 C 5.042376 -1.895991 11.930777 0.096272 C 8.205174 -2.978530 8.642224 -0.074335 C 7.917262 -1.638413 7.964583 0.101825 C 6.923331 -0.778047 8.761808 -0.501210 C 7.501272 -1.800395 6.524979 -0.506617 C 7.672008 8.940015 0.824821 0.600916 C 5.067040 6.802378 1.004197 -0.134741 C 4.729378 6.324397 2.393208 0.156893 C 3.525864 6.761661 3.012590 -0.179503 C 5.582529 5.548120 3.152105 -0.205357 C 5.244868 5.242743 4.459860 0.090818 C 3.278174 6.422648 4.323412 0.096743 C 6.440973 8.729349 1.741630 -0.072398 C 6.153061 9.986262 2.563385 0.108314 C 5.159129 9.726028 3.707096 -0.507499 C 5.737070 11.152005 1.703302 -0.503802 C 0.615306 5.095809 7.176557 0.600341 C 8.595338 6.319971 8.938118 -0.133369 C 8.257676 7.761880 8.657556 0.162824 C 7.054162 8.079649 7.969183 -0.179285 C 9.110827 8.807242 8.950383 -0.207442 C 8.773166 10.092480 8.560969 0.093816 C 6.806473 9.384360 7.607365 0.094786 C 9.969271 5.995121 6.900595 -0.075380 C 9.681359 6.078325 5.401199 0.106950 C 8.687427 7.198925 5.054712 -0.511634 C 9.265368 4.750600 4.821677 -0.504652 C 4.143710 12.518676 7.329870 0.598792 C 1.538741 13.432151 5.388934 -0.131907 C 1.201080 12.468223 4.280484 0.158755 C -0.002435 11.713190 4.349475 -0.181647 C 2.054231 12.199137 3.228761 -0.205203 C 1.716569 11.219276 2.310419 0.092190 C 10.334876 10.747491 3.400471 0.096272 C 2.912674 11.830030 6.689024 -0.074335 C 2.624762 10.489913 7.366665 0.101825 C 1.630831 9.629547 6.569440 -0.501210 C 2.208772 10.651895 8.806269 -0.506617 N 9.431235 3.192736 10.267337 -0.207552 N -0.016936 0.582429 14.402174 -0.334822 N 2.374533 -1.556094 7.432589 -0.208535 N 3.511362 3.329934 7.625763 -0.333958 N 5.902937 -1.636642 12.962570 -0.205806 N 7.039766 -3.912363 8.634559 -0.337250 N 4.138735 5.658764 5.063911 -0.207552 N 5.275564 8.269071 0.929074 -0.334822 N 7.667033 10.407594 7.898659 -0.208535 N 8.803862 5.521566 7.705485 -0.333958 N 0.610437 10.488142 2.368678 -0.205806 N 1.747266 12.763863 6.696689 -0.337250 Cl 0.212759 6.883280 2.010846 -0.545048 Cl 3.741057 7.151304 8.364729 -0.544558 Cl 7.269460 12.519916 4.955673 -0.544923 Cl 5.505259 1.968220 13.320402 -0.545048 Cl 9.033557 1.700196 6.966519 -0.544558 Cl 1.976960 -3.668416 10.375575 -0.544923 O 3.443301 -0.342553 13.894710 -0.565664 O 2.262014 8.878940 0.409344 -0.552477 O 6.971599 3.352948 8.680553 -0.566810 O 5.790313 4.766533 7.437188 -0.551395 O 10.500002 -3.010395 8.087233 -0.565467 O 9.318716 12.909028 7.484715 -0.550219 O 8.735801 9.194053 1.436538 -0.565664 O 7.554515 -0.027440 14.921904 -0.552477 O 1.679099 5.498552 6.650695 -0.566810 O 0.497813 4.084967 7.894060 -0.551395 O 5.207502 11.861895 7.244015 -0.565467 O 4.026216 -4.057528 7.846533 -0.550219 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 0.205984 8.932845 1.089898 0.728226 104.021260 0.22132042E+04 0.73562373E+05 18.427825 15.715778 0.323377 1.932513 0.996545 50.158207 140.668437 0.440342 0.418487 -1.129273 -0.016166 -0.041824 0.026374 0.052021 -0.015641 -0.043947 -0.003237 0.088326 -0.133342 -0.061516 -0.021971 0.083487 22.260009 24.067007 -0.232875 -1.683682 14.589940 0.463772 28.123078 -0.000001 2 Zn 3.734282 5.328957 7.050228 0.727951 103.971471 0.22117076E+04 0.73492715E+05 18.409575 15.700059 0.330827 1.934863 0.996518 50.135287 140.538366 0.441046 0.417932 -1.129762 -0.016091 0.043500 0.023073 0.051803 -0.030314 0.036142 0.011457 0.102377 -0.093784 -0.062017 -0.022143 0.084160 22.238498 24.047236 -1.342191 1.043179 24.309538 -6.085902 18.358720 -0.000001 3 Zn 7.262686 12.292698 7.191122 0.727517 104.081009 0.22148201E+04 0.73630864E+05 18.435960 15.722521 0.327437 1.933469 0.996454 50.181307 140.755786 0.440197 0.418540 -1.129216 -0.015847 -0.002226 -0.050095 0.052589 0.046386 0.008330 -0.008528 0.106944 -0.075734 -0.061462 -0.022163 0.083625 22.270529 24.075783 1.576934 0.639093 25.158924 5.631832 17.576881 -0.000001 4 Zn 5.498484 -0.081345 14.241350 0.728226 104.021257 0.22132043E+04 0.73562378E+05 18.427826 15.715779 0.323377 1.932513 0.996545 50.158206 140.668435 0.440342 0.418487 -1.129273 -0.016166 0.041824 -0.026374 0.052021 0.015641 0.043947 -0.003237 0.088326 -0.133342 -0.061516 -0.021971 0.083487 22.260009 24.067006 0.232874 1.683678 14.589942 0.463772 28.123078 -0.000001 5 Zn 9.026782 3.522543 8.281020 0.727951 103.971476 0.22117076E+04 0.73492715E+05 18.409576 15.700059 0.330827 1.934863 0.996518 50.135287 140.538365 0.441046 0.417932 -1.129762 -0.016091 -0.043500 -0.023073 0.051803 0.030314 -0.036142 0.011457 0.102377 -0.093784 -0.062017 -0.022143 0.084160 22.238499 24.047236 1.342191 -1.043179 24.309539 -6.085903 18.358722 -0.000001 6 Zn 1.970186 -3.441198 8.140126 0.727517 104.081011 0.22148200E+04 0.73630863E+05 18.435960 15.722521 0.327437 1.933469 0.996454 50.181307 140.755787 0.440197 0.418540 -1.129216 -0.015847 0.002226 0.050095 0.052589 -0.046386 -0.008330 -0.008528 0.106944 -0.075734 -0.061462 -0.022163 0.083625 22.270530 24.075784 -1.576933 -0.639093 25.158925 5.631832 17.576881 -0.000001 7 H 9.819704 0.170834 14.084818 0.262092 0.606739 0.42327466E+01 0.36737381E+02 1.357805 1.343253 -1.338932 2.313656 0.996398 3.218723 9.528400 0.441464 1.598544 -0.646899 -0.026063 -0.015216 -0.015534 0.033943 -0.000152 0.002899 0.008001 -0.008125 -0.032669 -0.014155 0.001823 0.012332 1.384937 1.571609 0.112845 0.018213 1.292637 0.065700 1.290566 0.000001 8 H 0.581117 2.498778 14.627544 0.112786 1.155540 0.91362374E+01 0.92235195E+02 1.801749 1.751453 -0.855577 2.471973 0.997810 3.476554 9.701981 0.481855 1.259102 -0.715559 0.029286 0.015248 0.007225 0.033799 0.001603 0.003240 0.001367 -0.003502 -0.036895 -0.012958 0.004134 0.008824 1.832023 2.019849 0.230029 0.322936 1.582309 0.098921 1.893911 -0.000001 9 H 9.640818 2.297849 14.929569 0.131994 1.171272 0.89257806E+01 0.89723403E+02 1.837781 1.746904 -0.813284 2.504080 0.998773 3.380210 9.459710 0.475251 1.282104 -0.711245 -0.031122 0.010230 0.019524 0.038137 -0.006070 -0.009250 0.008167 -0.002784 -0.020795 -0.013673 -0.002484 0.016157 1.907520 2.038560 -0.131645 -0.516178 1.488450 0.100740 2.195549 -0.000000 10 H 8.204434 1.579108 12.795460 0.133238 0.994696 0.71938625E+01 0.70245338E+02 1.767059 1.660056 -1.425683 2.211035 0.992926 3.875143 11.594519 0.436653 1.436529 -0.674303 -0.023837 -0.016627 0.019065 0.034758 0.009683 0.005177 -0.003692 0.001697 0.018496 -0.014667 0.005891 0.008777 1.837858 1.955277 0.309742 -0.330972 1.641288 -0.382230 1.917009 -0.000000 11 H 1.084963 3.618493 12.544027 0.135901 1.066343 0.78665409E+01 0.75943874E+02 1.655095 1.591015 -0.831863 2.498274 0.999690 3.161807 8.424950 0.525777 1.206690 -0.728511 0.030097 0.012079 0.013426 0.035100 0.010455 0.005942 -0.004374 0.009361 0.016111 -0.016360 0.005621 0.010739 1.657933 1.953568 0.225370 0.207205 1.428424 -0.003655 1.591807 -0.000001 12 H 0.539835 4.139847 10.383854 0.093062 1.213867 0.86065361E+01 0.85938793E+02 1.870426 1.705668 -1.017500 2.386454 0.997725 3.603380 10.130795 0.483898 1.267627 -0.711536 0.031589 0.024540 -0.019833 0.044648 0.012972 0.003509 -0.005043 0.007006 -0.008171 -0.015115 0.000312 0.014803 1.988377 2.033947 0.371049 -0.423061 1.872082 -0.561863 2.059101 -0.000001 13 H 7.787385 2.124360 10.609224 0.102876 1.037438 0.72257622E+01 0.70001576E+02 1.764761 1.623158 -1.180700 2.319542 0.995564 3.708207 10.730902 0.462394 1.367318 -0.688855 -0.041236 -0.016542 -0.015813 0.047161 0.014037 0.001114 -0.000305 0.008976 -0.006374 -0.013745 -0.002083 0.015829 1.854309 2.308574 0.199714 0.519154 1.498794 0.005594 1.755557 -0.000001 14 H 1.369699 0.840893 12.961037 0.087762 1.048781 0.84807288E+01 0.85412568E+02 1.766824 1.746358 -1.236051 2.278212 0.993386 3.979614 11.695999 0.450976 1.348542 -0.692073 0.006875 0.024003 -0.026257 0.036233 0.002255 -0.009265 0.002930 -0.003556 0.005043 -0.011057 0.001909 0.009147 1.797807 1.643344 0.013344 -0.095566 1.842936 -0.354096 1.907142 0.000000 15 H 1.707361 -1.389685 12.344721 0.068310 1.091338 0.85928507E+01 0.86472029E+02 1.785536 1.735642 -1.086661 2.338662 0.993911 3.947574 11.443253 0.462971 1.314662 -0.699344 0.033408 -0.020237 -0.020671 0.044192 -0.003484 -0.006074 -0.005220 0.003513 -0.009450 -0.010577 0.003580 0.006996 1.832614 2.262709 -0.170065 -0.299714 1.495728 0.146586 1.739406 -0.000000 16 H 9.606946 -0.602787 11.990569 0.136276 0.914528 0.69478769E+01 0.66597853E+02 1.622203 1.591090 -1.016532 2.393268 0.997413 3.605413 10.350215 0.467659 1.366371 -0.689542 -0.008015 0.001750 0.011206 0.013889 -0.003860 -0.002622 0.000048 0.010518 0.017471 -0.009475 0.001993 0.007482 1.643824 1.993505 -0.181209 -0.207774 1.415994 0.126242 1.521974 0.000000 17 H 10.335194 -1.679130 11.113622 0.158907 0.927217 0.67450368E+01 0.64484692E+02 1.671304 1.592787 -1.151668 2.344791 0.996534 3.588968 10.451871 0.454226 1.410465 -0.680819 0.005048 -0.014215 -0.006299 0.016347 0.000130 0.005553 -0.000185 -0.004361 0.010446 -0.006899 0.000443 0.006455 1.724255 1.444997 0.153500 0.150489 1.903576 0.516528 1.824193 -0.000001 18 H 0.207466 -0.180571 11.056896 0.152486 0.841319 0.62031920E+01 0.57383979E+02 1.501927 1.479203 -0.738003 2.540299 0.999765 3.255120 8.966900 0.500564 1.322731 -0.700179 0.012363 0.007642 -0.006864 0.016074 0.004241 0.000273 -0.004434 0.004098 0.001454 -0.007075 0.001404 0.005671 1.509382 1.369106 0.184479 -0.144761 1.572216 -0.277955 1.586826 -0.000000 19 H 10.275918 -2.048237 14.166073 0.137594 1.120832 0.87535722E+01 0.88803631E+02 1.856609 1.783838 -1.221441 2.297934 0.995393 3.766797 11.087365 0.442898 1.363191 -0.690653 -0.008776 0.008359 0.004554 0.012947 -0.002914 -0.002644 0.000331 -0.001297 -0.021253 -0.007755 0.000953 0.006802 1.893571 2.200968 -0.185361 -0.454265 1.569943 0.169303 1.909801 -0.000000 20 H 1.174935 -2.552773 14.199802 0.157916 1.195242 0.92493979E+01 0.93991858E+02 1.876477 1.789580 -1.023517 2.407033 0.998068 3.406762 9.647448 0.464204 1.298435 -0.707611 0.015922 -0.001166 0.004226 0.016514 -0.001773 0.003360 -0.001515 0.007602 -0.023575 -0.008699 -0.000204 0.008903 1.919161 2.196226 -0.172601 0.576873 1.544654 -0.159038 2.016604 -0.000000 21 H 0.204291 -3.042261 13.069889 0.155941 1.121361 0.83953804E+01 0.82965245E+02 1.768950 1.682439 -0.888190 2.466680 0.999223 3.291796 9.082554 0.490209 1.264356 -0.714966 0.000927 -0.006781 -0.012065 0.013872 0.002209 0.000478 -0.003808 -0.003430 0.000587 -0.004337 -0.000742 0.005079 1.797650 1.536854 0.222988 0.202032 1.985015 0.492208 1.871081 -0.000001 22 H 2.763003 3.260893 8.140893 0.263252 0.607455 0.42396202E+01 0.36814490E+02 1.358939 1.344340 -1.342889 2.312054 0.996245 3.221405 9.540734 0.441257 1.598536 -0.646856 -0.025383 -0.006247 0.021368 0.033762 0.002553 -0.001369 0.005158 0.014889 0.033991 -0.014623 0.002182 0.012441 1.386138 1.573132 -0.040725 -0.106883 1.235209 -0.031960 1.350071 0.000001 23 H 4.109415 2.566935 5.853470 0.112183 1.157847 0.91636573E+01 0.92628798E+02 1.808840 1.757956 -0.875820 2.464425 0.997583 3.479637 9.732988 0.479127 1.264673 -0.714404 0.029444 -0.001264 -0.016332 0.033694 0.001908 -0.003230 0.007795 0.012140 0.011827 -0.012483 0.003698 0.008785 1.839414 2.028488 0.165834 -0.363180 1.737064 -0.185544 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1.668349 1.590250 -1.157382 2.342488 0.996467 3.582381 10.428480 0.454527 1.410709 -0.680786 0.004129 0.001457 0.014959 0.015587 0.004028 -0.002853 -0.001232 -0.006502 0.003210 -0.006317 0.000442 0.005875 1.721050 1.442872 0.053431 -0.207724 1.394668 -0.223065 2.325612 -0.000001 33 H 3.735764 0.814338 9.959179 0.154267 0.841055 0.62026148E+01 0.57387618E+02 1.502425 1.479767 -0.737086 2.540021 0.999747 3.255680 8.974412 0.500057 1.323864 -0.699903 0.011416 -0.009362 -0.003045 0.015074 -0.002110 -0.004171 0.000959 -0.001478 -0.016464 -0.007348 0.001348 0.006000 1.509862 1.369483 -0.217332 -0.087305 1.824408 0.132557 1.335694 -0.000000 34 H 3.219216 4.440798 10.022037 0.138636 1.117950 0.87241389E+01 0.88416057E+02 1.851968 1.779614 -1.211195 2.302214 0.995405 3.761253 11.059560 0.443953 1.361320 -0.691004 -0.008804 -0.001179 -0.010352 0.013641 -0.001246 0.003540 0.004818 0.007070 0.004548 -0.007807 0.001493 0.006314 1.888736 2.195348 -0.299313 0.386184 1.673960 -0.230673 1.796900 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1.626223 -1.197079 2.311918 0.995328 3.716626 10.765590 0.461756 1.367859 -0.688688 -0.041079 0.022443 -0.006937 0.047322 -0.007740 0.010925 0.000548 0.008552 -0.008170 -0.012953 -0.002331 0.015284 1.858380 2.314140 -0.551344 -0.087027 1.699738 0.108902 1.561261 -0.000001 44 H 8.426401 -2.793533 9.578964 0.089134 1.047741 0.84737100E+01 0.85357724E+02 1.768502 1.747931 -1.239726 2.276261 0.993252 3.981357 11.717226 0.449708 1.352092 -0.691347 0.007380 0.011418 0.033449 0.036107 0.006455 0.006336 -0.001359 -0.006076 -0.005303 -0.010577 0.001923 0.008654 1.799566 1.644906 0.076263 0.059491 1.585812 0.205171 2.167980 0.000000 45 H 8.764062 -1.144499 7.955385 0.070970 1.085009 0.85350707E+01 0.85778077E+02 1.781626 1.732280 -1.089554 2.338492 0.993813 3.937251 11.419872 0.462250 1.318440 -0.698579 0.032330 0.027621 -0.006290 0.042985 0.006894 -0.000343 0.001625 0.011002 0.011935 -0.010983 0.004095 0.006887 1.828384 2.256290 0.342760 0.002552 1.801441 0.032133 1.427421 -0.000000 46 H 6.078648 -1.231244 8.813934 0.134199 0.922210 0.70131083E+01 0.67310704E+02 1.623785 1.592381 -0.988842 2.402391 0.997589 3.611251 10.338742 0.470672 1.355859 -0.691590 -0.008266 -0.009526 -0.004508 0.013394 0.005017 -0.002459 0.005857 0.001254 -0.014902 -0.010047 0.002073 0.007974 1.645514 1.996171 0.271740 -0.053313 1.606489 -0.017364 1.333883 0.000000 47 H 6.806896 0.066386 8.320268 0.158018 0.931883 0.67861226E+01 0.64981953E+02 1.677211 1.597818 -1.164425 2.338884 0.996503 3.600453 10.496867 0.453389 1.410795 -0.680717 0.004491 0.012530 -0.009502 0.016354 -0.004539 -0.002207 0.001371 -0.007263 0.004537 -0.006815 0.000682 0.006132 1.730679 1.449287 -0.208445 0.058018 2.301894 -0.294848 1.440856 -0.000001 48 H 7.264168 -0.633767 9.646421 0.151606 0.846135 0.62424312E+01 0.57797585E+02 1.502834 1.479893 -0.732983 2.541278 0.999754 3.258729 8.960255 0.502820 1.315643 -0.701611 0.011714 0.002614 0.010739 0.016105 -0.002739 0.004057 0.003296 0.006053 0.005773 -0.007410 0.001342 0.006068 1.510339 1.369721 0.033204 0.232855 1.342765 0.145488 1.818532 -0.000000 49 H 6.747620 -2.392560 6.474386 0.139857 1.112810 0.86739859E+01 0.87782953E+02 1.846839 1.774988 -1.214822 2.301348 0.995544 3.749542 11.018030 0.444335 1.362083 -0.690893 -0.008226 -0.007770 0.005812 0.012721 0.003792 -0.000191 -0.004674 0.007083 0.003747 -0.007839 0.001947 0.005891 1.883362 2.188502 0.482102 0.065683 1.960357 0.061765 1.501228 -0.000000 50 H 8.231637 -2.169503 6.020581 0.157879 1.197015 0.92713702E+01 0.94316730E+02 1.882735 1.795302 -1.034107 2.402767 0.997940 3.409145 9.674700 0.461848 1.303655 -0.706560 0.015946 -0.002298 -0.003684 0.016527 -0.002044 -0.002876 -0.002770 0.014391 -0.003046 -0.008382 -0.000278 0.008661 1.925681 2.203428 -0.415404 -0.439958 1.766997 0.285510 1.806618 -0.000000 51 H 7.260992 -0.946225 6.161629 0.157404 1.119149 0.83770859E+01 0.82761319E+02 1.768874 1.682412 -0.885275 2.468643 0.999259 3.287320 9.076816 0.489293 1.267077 -0.714392 0.001365 0.013329 0.000194 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0.53518349E+03 0.13224999E+05 8.913220 7.888905 -0.693503 1.797223 0.997152 30.051996 87.960512 0.568396 0.436076 -1.054242 0.066753 0.131069 0.028856 0.149892 0.014958 -0.048700 0.059926 0.121246 0.206277 -0.120797 0.010762 0.110035 10.019981 10.763177 -0.166567 -2.686745 9.867252 -0.374809 9.429513 0.000000 173 N 0.610437 10.488142 2.368678 -0.205806 35.643497 0.49407052E+03 0.11761710E+05 9.002716 7.165159 0.028035 2.048790 0.998177 27.047318 73.422085 0.660284 0.389667 -1.103292 0.022180 0.092896 0.095711 0.135212 -0.000116 -0.034236 -0.029379 0.082504 -0.077881 -0.061835 -0.006160 0.067995 10.508948 11.035294 1.988906 -1.317511 7.840223 3.855740 12.651328 -0.000002 174 N 1.747266 12.763863 6.696689 -0.337250 31.576868 0.53582323E+03 0.13243166E+05 8.910396 7.886352 -0.688416 1.798753 0.997103 30.058335 87.952253 0.569343 0.435273 -1.054855 0.067501 -0.040442 -0.126860 0.149282 -0.050482 0.013555 -0.100101 0.049265 -0.011434 -0.119635 0.008478 0.111157 10.016838 10.761354 -2.242125 1.487089 9.860732 0.377610 9.428427 0.000000 175 Cl 0.212759 6.883280 2.010846 -0.545048 127.617519 0.38156859E+04 0.14405375E+06 16.972584 16.592578 1.841724 2.202387 0.999782 74.749977 217.093289 0.599608 0.270574 -1.270480 -0.005105 -0.126281 0.078646 0.148856 -0.020255 -0.028596 -0.128223 -0.106226 0.018753 -0.120838 -0.037397 0.158235 17.605188 16.222985 -0.376273 -0.114367 15.693957 -6.110248 20.898621 -0.000009 176 Cl 3.741057 7.151304 8.364729 -0.544558 127.586028 0.38143718E+04 0.14399220E+06 16.970847 16.590814 1.844356 2.203154 0.999762 74.733255 217.037974 0.599579 0.270610 -1.270434 -0.004763 0.130719 0.069582 0.148161 -0.014422 0.031835 0.084019 -0.184288 -0.217753 -0.121562 -0.037401 0.158962 17.603912 16.222926 0.088065 0.383049 24.887436 0.801314 11.701373 -0.000009 177 Cl 7.269460 12.519916 4.955673 -0.544923 127.607912 0.38153389E+04 0.14403722E+06 16.971606 16.591732 1.842402 2.202592 0.999779 74.746595 217.080139 0.599629 0.270571 -1.270485 -0.004813 -0.005131 -0.148780 0.148947 0.034850 -0.003602 0.044876 0.037070 0.450475 -0.120661 -0.037527 0.158188 17.603952 16.224135 0.287712 -0.268262 14.303760 5.307487 22.283961 -0.000009 178 Cl 5.505259 1.968220 13.320402 -0.545048 127.617517 0.38156858E+04 0.14405375E+06 16.972584 16.592578 1.841724 2.202387 0.999782 74.749975 217.093285 0.599608 0.270574 -1.270480 -0.005105 0.126281 -0.078645 0.148856 0.020255 0.028597 -0.128223 -0.106226 0.018754 -0.120838 -0.037397 0.158235 17.605188 16.222987 0.376273 0.114367 15.693956 -6.110246 20.898620 -0.000009 179 Cl 9.033557 1.700196 6.966519 -0.544558 127.586044 0.38143725E+04 0.14399223E+06 16.970849 16.590816 1.844356 2.203154 0.999762 74.733257 217.037987 0.599579 0.270610 -1.270434 -0.004763 -0.130719 -0.069582 0.148161 0.014422 -0.031835 0.084019 -0.184288 -0.217753 -0.121562 -0.037401 0.158962 17.603913 16.222927 -0.088065 -0.383049 24.887438 0.801315 11.701375 -0.000009 180 Cl 1.976960 -3.668416 10.375575 -0.544923 127.607925 0.38153395E+04 0.14403725E+06 16.971608 16.591733 1.842401 2.202592 0.999779 74.746598 217.080153 0.599629 0.270571 -1.270485 -0.004814 0.005131 0.148780 0.148947 -0.034850 0.003602 0.044876 0.037070 0.450475 -0.120661 -0.037527 0.158188 17.603953 16.224137 -0.287712 0.268262 14.303761 5.307487 22.283962 -0.000009 181 O 3.443301 -0.342553 13.894710 -0.565664 47.490475 0.62394259E+03 0.15581601E+05 10.527622 7.801948 0.063525 2.069264 0.995243 28.175715 75.700407 0.670418 0.365841 -1.132645 -0.000727 0.006930 0.026081 0.026996 0.006465 -0.051484 0.013803 0.022171 -0.154792 -0.077750 0.017225 0.060525 13.313720 23.400523 -2.659750 -3.916185 6.242031 1.137842 10.298607 -0.000001 182 O 2.262014 8.878940 0.409344 -0.552477 39.009304 0.57477565E+03 0.14016225E+05 9.108213 7.413399 0.438302 2.206798 0.994053 27.253396 71.585942 0.700496 0.358565 -1.142084 0.000464 -0.012812 -0.013305 0.018477 0.006955 -0.039348 0.005689 -0.065914 0.077772 -0.064168 0.020635 0.043533 10.990616 10.620158 -1.151274 -1.240216 5.523146 1.154005 16.828543 -0.000001 183 O 6.971599 3.352948 8.680553 -0.566810 47.502566 0.62402725E+03 0.15583891E+05 10.528631 7.802019 0.067981 2.070576 0.995258 28.178699 75.703242 0.670490 0.365798 -1.132704 0.000565 0.018573 -0.017911 0.025809 -0.047641 0.019182 0.021328 0.080997 0.028278 -0.076083 0.016644 0.059439 13.316251 23.407244 -2.062440 4.262683 8.299983 -2.325334 8.241526 -0.000001 184 O 5.790313 4.766533 7.437188 -0.551395 39.078454 0.57595251E+03 0.14053853E+05 9.123919 7.425261 0.425258 2.202694 0.994000 27.268628 71.677794 0.699245 0.358978 -1.141614 0.000138 -0.006174 0.018494 0.019498 -0.037676 0.013823 -0.005467 -0.067261 0.077234 -0.064582 0.020444 0.044138 11.011044 10.643772 -0.499296 1.621292 13.025601 -5.482302 9.363758 -0.000001 185 O 10.500002 -3.010395 8.087233 -0.565467 47.423987 0.62284745E+03 0.15546931E+05 10.516992 7.794399 0.067108 2.070727 0.995239 28.154665 75.618230 0.670854 0.365776 -1.132732 0.000002 -0.025729 -0.007453 0.026786 0.041535 0.031659 -0.034722 0.059419 -0.040086 -0.077190 0.016665 0.060524 13.299925 23.375873 4.717236 -0.344193 10.259420 1.186022 6.264481 -0.000001 186 O 9.318716 12.909028 7.484715 -0.550219 39.002659 0.57461367E+03 0.14012534E+05 9.111145 7.415452 0.429437 2.204224 0.994073 27.243677 71.581866 0.699898 0.358865 -1.141744 0.000530 0.019969 -0.003839 0.020341 0.030611 0.025942 -0.000164 -0.077147 0.047130 -0.064661 0.020192 0.044469 10.994589 10.624815 1.649119 -0.377960 15.006522 4.320485 7.352431 -0.000001 187 O 8.735801 9.194053 1.436538 -0.565664 47.490469 0.62394262E+03 0.15581602E+05 10.527621 7.801948 0.063525 2.069264 0.995243 28.175716 75.700410 0.670418 0.365841 -1.132645 -0.000727 -0.006930 -0.026081 0.026996 -0.006465 0.051484 0.013803 0.022171 -0.154792 -0.077750 0.017225 0.060525 13.313718 23.400516 2.659749 3.916184 6.242031 1.137842 10.298607 -0.000001 188 O 7.554515 -0.027440 14.921904 -0.552477 39.009302 0.57477568E+03 0.14016226E+05 9.108213 7.413399 0.438302 2.206798 0.994053 27.253397 71.585944 0.700496 0.358565 -1.142084 0.000464 0.012812 0.013305 0.018477 -0.006955 0.039348 0.005689 -0.065914 0.077772 -0.064168 0.020635 0.043533 10.990615 10.620157 1.151274 1.240207 5.523146 1.154004 16.828544 -0.000001 189 O 1.679099 5.498552 6.650695 -0.566810 47.502570 0.62402729E+03 0.15583892E+05 10.528631 7.802019 0.067981 2.070576 0.995258 28.178700 75.703244 0.670490 0.365798 -1.132704 0.000565 -0.018573 0.017911 0.025809 0.047641 -0.019182 0.021328 0.080997 0.028278 -0.076083 0.016644 0.059439 13.316252 23.407245 2.062440 -4.262684 8.299984 -2.325334 8.241527 -0.000001 190 O 0.497813 4.084967 7.894060 -0.551395 39.078456 0.57595252E+03 0.14053854E+05 9.123919 7.425261 0.425258 2.202694 0.994000 27.268628 71.677796 0.699245 0.358978 -1.141614 0.000138 0.006174 -0.018494 0.019498 0.037676 -0.013823 -0.005467 -0.067261 0.077233 -0.064582 0.020444 0.044138 11.011045 10.643773 0.499297 -1.621292 13.025602 -5.482302 9.363759 -0.000001 191 O 5.207502 11.861895 7.244015 -0.565467 47.423987 0.62284747E+03 0.15546932E+05 10.516992 7.794398 0.067108 2.070727 0.995239 28.154666 75.618230 0.670855 0.365776 -1.132732 0.000002 0.025729 0.007453 0.026786 -0.041535 -0.031659 -0.034722 0.059419 -0.040086 -0.077190 0.016665 0.060524 13.299924 23.375871 -4.717235 0.344193 10.259420 1.186022 6.264481 -0.000001 192 O 4.026216 -4.057528 7.846533 -0.550219 39.002661 0.57461370E+03 0.14012535E+05 9.111145 7.415452 0.429438 2.204224 0.994073 27.243678 71.581868 0.699898 0.358865 -1.141744 0.000530 -0.019969 0.003839 0.020341 -0.030611 -0.025942 -0.000164 -0.077147 0.047130 -0.064661 0.020192 0.044469 10.994589 10.624814 -1.649119 0.377960 15.006522 4.320485 7.352431 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000161 The total net atomic charge of the unit cell is -0.000002 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= 206314 The rms potential error without charges in kcal/mol is= 4.51838 The rms potential error with partial charges in kcal/mol is= 0.55444 The RRMSE value at monopole order= 0.12271 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55380 The RRMSE value at monopole order with cloud penetration is= 0.12257 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21271 The RRMSE value at dipole order= 0.04708 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21193 The RRMSE value at dipole order with cloud penetration= 0.04690 ****************************************************** 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.