312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.922800 0.000000 0.000000 }, { 0.000000 17.554200 0.000000 }, { 0.000000 -0.801494 23.908870 }] Co 6.825200 12.825439 15.118057 0.548106 Co 1.863800 12.303620 20.745248 0.548055 Co 3.097600 3.927267 8.790813 0.548020 Co 8.059000 4.449086 3.163622 0.548052 H 6.441882 10.098475 11.586238 0.107181 H 6.188850 8.452368 10.001080 0.109299 H 6.972752 16.271569 12.654965 0.115711 H 2.978825 16.184279 12.640620 0.110895 H 6.915199 11.835446 18.106187 0.093415 H 7.408362 9.969093 19.320758 0.138778 H 8.858084 8.321089 16.011770 0.127461 H 8.372859 10.249346 14.888053 0.099462 H 8.561392 8.377884 20.391875 0.115259 H 9.191490 6.452985 21.467774 0.125379 H 9.065470 4.464773 17.991425 0.122314 H 8.449264 6.400045 16.920307 0.108990 H 5.880251 15.535224 16.030897 0.089500 H 6.414098 -0.150108 17.202432 0.116269 H 9.620155 15.489278 18.605883 0.127661 H 8.985095 13.667813 17.381748 0.083606 H 6.646291 1.216960 18.837799 0.102143 H 7.238683 3.171868 19.851535 0.119911 H 1.091508 1.946553 20.061933 0.121099 H 0.492171 -0.047695 19.069715 0.111574 H 7.231737 4.704559 0.313206 0.096646 H 5.470440 4.075228 22.804280 0.120201 H 3.033400 4.741403 2.041817 0.140444 H 4.856218 4.483000 3.361587 0.082348 H 1.546965 3.904376 0.514041 0.122279 H 9.703506 3.106693 22.947733 0.125679 H 1.965707 5.229462 20.367966 0.120629 H 3.720058 5.211447 21.847925 0.111461 H 1.480482 15.832078 0.368197 0.107181 H 1.227450 -0.076015 1.953355 0.109299 H 2.011352 8.857490 23.208340 0.115711 H 7.940225 8.944780 23.222685 0.110895 H 1.953799 13.293613 17.757118 0.093418 H 2.446962 15.159966 16.542547 0.138779 H 3.896684 16.807970 19.851535 0.127462 H 3.411459 14.879713 20.975252 0.099466 H 3.599992 16.751175 15.471430 0.115259 H 4.230090 1.121874 14.395531 0.125380 H 4.104070 3.110086 17.871880 0.122313 H 3.487864 1.174814 18.942998 0.108989 H 0.918851 9.593835 19.832408 0.089502 H 1.452698 7.724967 18.660873 0.116270 H 4.658755 9.639781 17.257422 0.127663 H 4.023695 11.461246 18.481557 0.083608 H 1.684891 6.357899 17.025506 0.102143 H 2.277283 4.402991 16.011770 0.119912 H 6.052908 5.628306 15.801372 0.121100 H 5.453571 7.622554 16.793590 0.111574 H 2.270337 3.671794 11.641229 0.096644 H 0.509040 3.499631 13.059025 0.120199 H 7.994800 3.634950 9.912618 0.140443 H 9.817618 3.893353 8.592848 0.082347 H 6.508365 4.471977 11.440394 0.122279 H 4.742106 4.468166 12.915572 0.125679 H 6.927107 2.345397 15.495339 0.120628 H 8.681458 2.363412 14.015380 0.111461 H 3.480918 6.654231 12.322632 0.107181 H 3.733950 8.300338 13.907790 0.109299 H 2.950048 0.481137 11.253905 0.115711 H 6.943975 0.568427 11.268250 0.110895 H 3.007601 4.917260 5.802683 0.093417 H 2.514438 6.783613 4.588112 0.138779 H 1.064716 8.431617 7.897100 0.127462 H 1.549941 6.503360 9.020817 0.099464 H 1.361408 8.374822 3.516995 0.115259 H 0.731310 10.299721 2.441096 0.125379 H 0.857330 12.287933 5.917445 0.122314 H 1.473536 10.352661 6.988563 0.108990 H 4.042549 1.217482 7.877973 0.089502 H 3.508702 16.902814 6.706438 0.116270 H 0.302645 1.263428 5.302987 0.127663 H 0.937705 3.084893 6.527122 0.083608 H 3.276509 15.535746 5.071071 0.102144 H 2.684117 13.580838 4.057335 0.119912 H 8.831292 14.806153 3.846937 0.121100 H 9.430629 16.800401 4.839155 0.111575 H 2.691063 12.048147 23.595664 0.096647 H 4.452360 12.677478 1.104590 0.120201 H 6.889400 12.011303 21.867053 0.140443 H 5.066582 12.269706 20.547283 0.082347 H 8.375835 12.848330 23.394829 0.122278 H 0.219294 13.646013 0.961137 0.125679 H 7.957093 11.523244 3.540904 0.120630 H 6.202742 11.541259 2.060945 0.111461 H 8.442318 0.920628 23.540673 0.107180 H 8.695350 -0.725479 21.955515 0.109299 H 7.911448 7.895216 0.700530 0.115711 H 1.982575 7.807926 0.686185 0.110895 H 7.969001 3.459093 6.151752 0.093414 H 7.475838 1.592740 7.366323 0.138777 H 6.026116 -0.055264 4.057335 0.127459 H 6.511341 1.872993 2.933618 0.099459 H 6.322808 0.001531 8.437440 0.115259 H 5.692710 15.630832 9.513339 0.125379 H 5.818730 13.642620 6.036990 0.122313 H 6.434936 15.577892 4.965872 0.108989 H 9.003949 7.158871 4.076462 0.089498 H 8.470102 9.027739 5.247997 0.116268 H 5.264045 7.112925 6.651448 0.127661 H 5.899105 5.291460 5.427313 0.083605 H 8.237909 10.394807 6.883364 0.102143 H 7.645517 12.349715 7.897100 0.119911 H 3.869892 11.124400 8.107498 0.121099 H 4.469229 9.130152 7.115280 0.111574 H 7.652463 13.080912 12.267641 0.096646 H 9.413760 13.253075 10.849845 0.120200 H 1.928000 13.117756 13.996252 0.140443 H 0.105182 12.859353 15.316022 0.082346 H 3.414435 12.280729 12.468476 0.122277 H 5.180694 12.284540 10.993298 0.125679 H 2.995693 14.407309 8.413531 0.120629 H 1.241342 14.389294 9.893490 0.111461 C 5.239238 10.488594 13.930264 0.563633 C 5.111234 9.398073 12.900270 -0.014321 C 5.838576 9.407160 11.739016 -0.130574 C 5.695687 8.415450 10.788160 -0.114541 C 5.014983 14.853843 13.724648 0.559328 C 6.159082 16.623182 12.372123 -0.127050 C 4.979261 16.030794 12.783834 -0.015545 C 3.779595 16.568956 12.366385 -0.111188 C 7.313104 11.117033 17.669133 0.074098 C 7.597888 9.987174 18.409591 -0.175682 C 8.164480 8.876811 17.798719 0.114545 C 8.454226 9.022694 16.468430 -0.194481 C 8.156542 10.192073 15.790135 0.093560 C 8.473079 7.620117 18.526266 0.032411 C 8.674512 7.596292 19.901982 -0.108646 C 9.038679 6.438759 20.551586 -0.185393 C 9.179582 5.250724 19.848905 0.200756 C 8.966242 5.250490 18.478687 -0.196982 C 8.607037 6.416696 17.837452 -0.129609 C 6.660183 15.530488 16.538722 0.081101 C 6.968782 16.659651 17.253836 -0.194026 C 8.101966 16.703033 18.054305 0.119213 C 8.855107 15.534973 18.080605 -0.166212 C 8.468118 14.438994 17.323411 0.076297 C 8.473079 0.369594 18.791415 0.054482 C 7.536367 1.358333 19.066367 -0.123776 C 7.892595 2.537662 19.667436 -0.186305 C 9.201412 2.798818 20.004073 0.207651 C 0.210363 1.810555 19.798696 -0.191113 C 9.769989 0.609930 19.199301 -0.110793 C 6.372422 4.696095 0.670405 0.098259 C 5.314652 4.011242 23.718077 -0.204129 C 4.015757 4.836435 0.285711 0.118753 C 3.879815 4.722702 1.657124 -0.175003 C 4.986207 4.580387 2.446356 0.062327 C 2.841890 4.114836 23.287957 0.054974 C 1.645200 3.518554 23.595903 -0.095275 C 0.581476 3.518343 22.711992 -0.163966 C 0.711465 4.129086 21.480446 0.193190 C 1.881363 4.779291 21.176803 -0.188532 C 2.932187 4.768705 22.068604 -0.132241 C 0.277838 14.640465 21.933041 0.563631 C 0.149834 15.730986 22.963035 -0.014324 C 0.877176 16.523393 0.215419 -0.130578 C 0.734287 -0.039097 1.166275 -0.114540 C 0.053583 10.275216 22.138657 0.559328 C 1.197682 8.505877 23.491182 -0.127053 C 0.017861 9.098265 23.079471 -0.015549 C 8.740995 8.560103 23.496920 -0.111186 C 2.351704 14.012026 18.194172 0.074101 C 2.636488 15.141885 17.453714 -0.175670 C 3.203080 16.252248 18.064586 0.114554 C 3.492826 16.106365 19.394875 -0.194478 C 3.195142 14.936986 20.073170 0.093552 C 3.511679 -0.045258 17.337039 0.032411 C 3.713112 -0.021433 15.961323 -0.108639 C 4.077279 1.136100 15.311719 -0.185389 C 4.218182 2.324135 16.014400 0.200758 C 4.004842 2.324369 17.384618 -0.196985 C 3.645637 1.158163 18.025853 -0.129612 C 1.698783 9.598571 19.324583 0.081097 C 2.007382 8.469408 18.609469 -0.194024 C 3.140566 8.426026 17.809000 0.119218 C 3.893707 9.594086 17.782700 -0.166205 C 3.506718 10.690065 18.539894 0.076298 C 3.511679 7.205265 17.071890 0.054479 C 2.574967 6.216526 16.796938 -0.123777 C 2.931195 5.037197 16.195869 -0.186304 C 4.240012 4.776041 15.859232 0.207654 C 5.171763 5.764304 16.064609 -0.191111 C 4.808589 6.964929 16.664004 -0.110793 C 1.411022 3.680258 11.284030 0.098255 C 0.353252 3.563617 12.145228 -0.204129 C 8.977157 3.539918 11.668724 0.118745 C 8.841215 3.653651 10.297311 -0.175005 C 0.024807 3.795966 9.508079 0.062314 C 7.803290 3.460023 12.575348 0.054977 C 6.606600 4.056305 12.267402 -0.095279 C 5.542876 4.056516 13.151313 -0.163966 C 5.672865 3.445773 14.382859 0.193188 C 6.842763 2.795568 14.686502 -0.188533 C 7.893587 2.806154 13.794701 -0.132242 C 4.683562 6.264112 9.978606 0.563628 C 4.811566 7.354633 11.008600 -0.014310 C 4.084224 7.345546 12.169854 -0.130575 C 4.227113 8.337256 13.120710 -0.114541 C 4.907817 1.898863 10.184222 0.559325 C 3.763718 0.129524 11.536747 -0.127049 C 4.943539 0.721912 11.125036 -0.015537 C 6.143205 0.183750 11.542485 -0.111186 C 2.609696 5.635673 6.239737 0.074100 C 2.324912 6.765532 5.499279 -0.175679 C 1.758320 7.875895 6.110151 0.114547 C 1.468574 7.730012 7.440440 -0.194482 C 1.766258 6.560633 8.118735 0.093557 C 1.449721 9.132589 5.382604 0.032417 C 1.248288 9.156414 4.006888 -0.108638 C 0.884121 10.313947 3.357284 -0.185395 C 0.743218 11.501982 4.059965 0.200751 C 0.956558 11.502216 5.430183 -0.196985 C 1.315763 10.336010 6.071418 -0.129607 C 3.262617 1.222218 7.370148 0.081099 C 2.954018 0.093055 6.655034 -0.194029 C 1.820834 0.049673 5.854565 0.119208 C 1.067693 1.217733 5.828265 -0.166209 C 1.454682 2.313712 6.585459 0.076297 C 1.449721 16.383112 5.117455 0.054484 C 2.386433 15.394373 4.842503 -0.123776 C 2.030205 14.215044 4.241434 -0.186308 C 0.721388 13.953888 3.904797 0.207646 C 9.712437 14.942151 4.110174 -0.191113 C 0.152811 16.142776 4.709569 -0.110791 C 3.550378 12.056611 23.238465 0.098255 C 4.608148 12.741464 0.190793 -0.204123 C 5.907043 11.916271 23.623159 0.118756 C 6.042985 12.030004 22.251746 -0.174998 C 4.936593 12.172319 21.462514 0.062318 C 7.080910 12.637870 0.620913 0.054977 C 8.277600 13.234152 0.312967 -0.095279 C 9.341324 13.234363 1.196878 -0.163973 C 9.211335 12.623620 2.428424 0.193189 C 8.041437 11.973415 2.732067 -0.188529 C 6.990613 11.984001 1.840266 -0.132234 C 9.644962 2.112241 1.975829 0.563634 C 9.772966 1.021720 0.945835 -0.014310 C 9.045624 0.229313 23.693451 -0.130573 C 9.188513 -0.762397 22.742595 -0.114540 C 9.869217 6.477490 1.770213 0.559328 C 8.725118 8.246829 0.417688 -0.127047 C -0.017861 7.654441 0.829399 -0.015538 C 1.181805 8.192603 0.411950 -0.111186 C 7.571096 2.740680 5.714698 0.074104 C 7.286312 1.610821 6.455156 -0.175677 C 6.719720 0.500458 5.844284 0.114546 C 6.429974 0.646341 4.513995 -0.194485 C 6.727658 1.815720 3.835700 0.093557 C 6.411121 16.797964 6.571831 0.032414 C 6.209688 16.774139 7.947547 -0.108641 C 5.845521 15.616606 8.597151 -0.185392 C 5.704618 14.428571 7.894470 0.200755 C 5.917958 14.428337 6.524252 -0.196986 C 6.277163 15.594543 5.883017 -0.129613 C 8.224017 7.154135 4.584287 0.081101 C 7.915418 8.283298 5.299401 -0.194029 C 6.782234 8.326680 6.099870 0.119213 C 6.029093 7.158620 6.126170 -0.166211 C 6.416082 6.062641 5.368976 0.076301 C 6.411121 9.547441 6.836980 0.054483 C 7.347833 10.536180 7.111932 -0.123777 C 6.991605 11.715509 7.713001 -0.186307 C 5.682788 11.976665 8.049638 0.207650 C 4.751037 10.988402 7.844261 -0.191114 C 5.114211 9.787777 7.244866 -0.110792 C 8.511778 13.072448 12.624840 0.098261 C 9.569548 13.189089 11.763642 -0.204125 C 0.945643 13.212788 12.240146 0.118755 C 1.081585 13.099055 13.611559 -0.175004 C -0.024807 12.956740 14.400791 0.062318 C 2.119510 13.292683 11.333522 0.054976 C 3.316200 12.696401 11.641468 -0.095276 C 4.379924 12.696190 10.757557 -0.163967 C 4.249935 13.306933 9.526011 0.193189 C 3.080037 13.957138 9.222368 -0.188532 C 2.029213 13.946552 10.114169 -0.132239 N 7.573081 11.242085 16.373751 -0.198089 N 7.416301 14.417075 16.526767 -0.207350 N 6.240449 4.570641 1.988262 -0.189203 N 9.559626 4.062449 20.535807 -0.187493 N 2.611681 13.886974 19.489554 -0.198095 N 2.454901 10.711984 19.336538 -0.207353 N 1.279049 3.805712 9.966173 -0.189198 N 4.598226 3.512410 15.327498 -0.187489 N 2.349719 5.510621 7.535119 -0.198045 N 2.506499 2.335631 7.382103 -0.207313 N 3.682351 12.182065 21.920608 -0.189228 N 0.363174 12.690257 3.373063 -0.187500 N 7.311119 2.865732 4.419316 -0.198082 N 7.467899 6.040722 4.572332 -0.207349 N 8.643751 12.946994 13.942697 -0.189216 N 5.324574 13.240296 8.581372 -0.187495 O 4.408700 10.516879 14.845974 -0.587516 O 6.184881 11.311406 13.777008 -0.516368 O 6.119490 14.269113 13.829369 -0.504151 O 3.979737 14.574116 14.371383 -0.592723 O 9.370100 14.612180 21.017331 -0.587499 O 1.223481 13.817653 22.086297 -0.516396 O 1.158090 10.859946 22.033936 -0.504171 O 8.941137 10.554943 21.491922 -0.592708 O 5.514100 6.235827 9.062896 -0.587515 O 3.737919 5.441300 10.131862 -0.516317 O 3.803310 2.483593 10.079501 -0.504106 O 5.943063 2.178590 9.537487 -0.592723 O 0.552700 2.140526 2.891539 -0.587523 O 8.699319 2.935053 1.822573 -0.516347 O 8.764710 5.892760 1.874934 -0.504146 O 0.981663 6.197763 2.416948 -0.592725 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 Co 6.825200 12.825439 15.118057 0.548106 161.420045 0.33244348E+04 0.12057088E+06 22.067036 17.283573 0.677766 2.001729 0.995173 55.221552 154.306030 0.501188 0.336962 -1.209506 -0.156209 0.001647 -0.070491 0.171386 -0.005388 -0.025620 0.006389 0.008626 0.008205 -0.022814 -0.007570 0.030384 27.823913 20.838571 -0.227506 5.505569 37.708112 -1.943656 24.925056 1.143273 2 Co 1.863800 12.303620 20.745248 0.548055 161.425678 0.33245739E+04 0.12057710E+06 22.067379 17.283803 0.677801 2.001731 0.995173 55.222960 154.310330 0.501191 0.336957 -1.209511 -0.156206 -0.001644 0.070492 0.171383 0.005386 0.025563 0.006380 0.008586 0.008271 -0.022759 -0.007562 0.030322 27.824381 20.838903 0.227515 -5.505673 37.708785 -1.943687 24.925454 1.142752 3 Co 3.097600 3.927267 8.790813 0.548020 161.428287 0.33246640E+04 0.12058139E+06 22.067805 17.284213 0.677701 2.001699 0.995174 55.223089 154.312237 0.501177 0.336963 -1.209503 0.156209 -0.001641 0.070483 0.171382 -0.005382 -0.025548 0.006362 0.008615 0.008286 -0.022735 -0.007573 0.030308 27.824824 20.839306 -0.227497 5.505683 37.709318 -1.943690 24.925848 1.142869 4 Co 8.059000 4.449086 3.163622 0.548052 161.423431 0.33245263E+04 0.12057521E+06 22.067477 17.283932 0.677689 2.001703 0.995174 55.221882 154.308340 0.501177 0.336966 -1.209500 0.156221 0.001645 -0.070476 0.171390 0.005388 0.025682 0.006400 0.008674 0.008165 -0.022867 -0.007585 0.030453 27.824454 20.838964 0.227516 -5.505659 37.708875 -1.943687 24.925523 1.143431 5 H 6.441882 10.098475 11.586238 0.107181 1.162427 0.87082521E+01 0.87015168E+02 1.801088 1.707126 -1.028558 2.384284 0.997796 3.544525 9.896151 0.488439 1.254965 -0.714923 0.024704 0.025257 -0.007398 0.036096 0.008925 -0.011756 -0.000141 0.000171 0.000618 -0.014672 -0.000180 0.014852 1.827329 1.760123 0.464523 -0.044244 2.132857 -0.021439 1.589009 -0.000381 6 H 6.188850 8.452368 10.001080 0.109299 1.205585 0.91208054E+01 0.92261043E+02 1.842833 1.745035 -1.212107 2.298427 0.995686 3.643847 10.258757 0.483631 1.252006 -0.714858 0.022729 0.003008 -0.030372 0.038054 0.011290 -0.010103 -0.000473 0.005426 0.004164 -0.014848 -0.001132 0.015981 1.864975 1.628504 0.061183 -0.415153 1.597348 -0.000703 2.369074 -0.000037 7 H 6.972752 16.271569 12.654965 0.115711 1.097210 0.81202251E+01 0.79155134E+02 1.686129 1.612838 -1.008124 2.397781 0.998405 3.345230 9.008002 0.523058 1.201282 -0.728062 0.034427 -0.013873 0.010402 0.038547 0.000742 0.002783 -0.007634 0.025013 -0.023985 -0.016078 -0.000738 0.016817 1.711328 1.985184 -0.329682 0.259762 1.630397 -0.201624 1.518403 -0.000217 8 H 2.978825 16.184279 12.640620 0.110895 1.162712 0.88301443E+01 0.88391315E+02 1.790019 1.712173 -1.046304 2.377588 0.997777 3.509811 9.754205 0.491480 1.244969 -0.717561 -0.033906 -0.012246 0.011158 0.037737 -0.001047 -0.000971 -0.005773 0.022962 -0.037066 -0.015650 -0.002074 0.017724 1.802152 2.076357 0.356229 -0.165298 1.732532 -0.136713 1.597566 -0.000033 9 H 6.915199 11.835446 18.106187 0.093415 1.065927 0.75805474E+01 0.73385672E+02 1.722228 1.608199 -0.820021 2.485037 0.999238 3.462379 9.608749 0.494521 1.279412 -0.709349 -0.018283 0.033894 0.026086 0.046514 -0.009880 -0.007083 0.007360 -0.015009 0.030262 -0.017841 -0.000869 0.018711 1.781092 1.578570 -0.298793 -0.204654 2.133880 0.266973 1.630824 0.000068 10 H 7.408362 9.969093 19.320758 0.138778 1.028026 0.74518256E+01 0.72400602E+02 1.733592 1.637301 -1.070090 2.391189 0.997246 3.457553 9.863789 0.467305 1.349043 -0.694509 -0.004107 -0.000981 0.038689 0.038919 -0.006799 -0.009103 -0.000994 -0.018581 0.024916 -0.018659 0.006681 0.011978 1.773451 1.487863 -0.099162 -0.065931 1.524323 -0.070594 2.308168 -0.000087 11 H 8.858084 8.321089 16.011770 0.127461 1.017982 0.73877460E+01 0.69951308E+02 1.574113 1.516041 -0.854086 2.479600 0.999479 3.136596 8.177650 0.554474 1.166652 -0.737407 0.015679 -0.024782 -0.017765 0.034287 -0.008088 -0.007924 0.002262 -0.010732 0.026706 -0.015677 0.001737 0.013940 1.579088 1.442390 -0.262298 -0.119141 1.824120 0.120447 1.470755 -0.000001 12 H 8.372859 10.249346 14.888053 0.099462 1.250894 0.92247411E+01 0.92921571E+02 1.854664 1.728235 -1.029936 2.386889 0.997734 3.470104 9.527807 0.500796 1.214179 -0.725444 0.011686 -0.002458 -0.048972 0.050407 -0.008865 -0.013938 0.005974 -0.012866 0.043314 -0.021281 -0.002268 0.023549 1.912849 1.540169 0.034405 -0.166784 1.619578 -0.281250 2.578801 -0.000280 13 H 8.561392 8.377884 20.391875 0.115259 1.074319 0.78158188E+01 0.77127130E+02 1.789551 1.676250 -1.304583 2.257142 0.994062 3.805955 11.072882 0.460404 1.348139 -0.692111 -0.006474 0.028731 0.019928 0.035560 -0.004649 0.000429 -0.002466 -0.006055 0.009257 -0.007156 0.001175 0.005982 1.838596 1.430896 -0.099946 0.022618 2.235594 0.368019 1.849297 -0.000047 14 H 9.191490 6.452985 21.467774 0.125379 1.008473 0.73740040E+01 0.71949788E+02 1.742107 1.648738 -1.350161 2.246490 0.993097 3.748716 10.960644 0.454097 1.382391 -0.685552 0.005006 0.002020 0.034325 0.034747 -0.000141 0.003085 -0.002344 -0.014553 0.023648 -0.011707 0.002420 0.009287 1.783922 1.367326 -0.053830 0.154244 1.569766 0.036259 2.414675 0.000007 15 H 9.065470 4.464773 17.991425 0.122314 1.041806 0.76551343E+01 0.74085497E+02 1.678925 1.604349 -0.990541 2.411824 0.998590 3.373042 9.275785 0.501938 1.260886 -0.713900 0.004484 -0.027956 -0.023950 0.037085 -0.006674 0.002152 0.006689 -0.017107 0.031549 -0.016792 0.002187 0.014604 1.700817 1.366681 -0.051197 0.004714 2.127110 0.257651 1.608660 0.000005 16 H 8.449264 6.400045 16.920307 0.108990 1.065373 0.77777331E+01 0.75310025E+02 1.682915 1.600699 -0.795692 2.497471 0.999507 3.354980 9.124525 0.512046 1.235372 -0.720050 -0.009110 -0.003900 -0.036619 0.037937 -0.005441 0.005238 0.002965 -0.017871 0.032934 -0.017168 0.004711 0.012457 1.702725 1.478979 -0.014842 0.249960 1.530928 -0.070763 2.098268 -0.000019 17 H 5.880251 15.535224 16.030897 0.089500 1.058774 0.75115953E+01 0.73905799E+02 1.819842 1.675871 -1.387451 2.209836 0.992885 3.999612 11.886397 0.443996 1.402105 -0.680597 -0.036756 0.001937 -0.024154 0.044025 -0.005263 0.009492 0.000692 0.004699 -0.017006 -0.012068 -0.000186 0.012254 1.908619 2.266764 -0.037334 0.624351 1.526705 0.102457 1.932389 0.000048 18 H 6.414098 -0.150108 17.202432 0.116269 0.984681 0.71671808E+01 0.69611397E+02 1.725068 1.633259 -1.359572 2.234117 0.993129 3.849898 11.323511 0.451836 1.395703 -0.682190 -0.016363 0.028167 -0.002235 0.032651 -0.005130 0.006684 0.002594 -0.012109 -0.012018 -0.012203 0.002262 0.009941 1.759614 1.812565 -0.402473 0.141485 2.032651 0.037948 1.433626 -0.000050 19 H 9.620155 15.489278 18.605883 0.127661 0.948735 0.67505063E+01 0.64883231E+02 1.715647 1.610873 -1.369679 2.238948 0.993061 3.814126 11.326209 0.442071 1.441510 -0.673646 0.023909 -0.001205 0.027598 0.036534 -0.001322 0.013649 0.005453 0.000096 -0.018940 -0.017346 0.003982 0.013364 1.767804 2.027041 -0.032666 0.458743 1.539198 0.035538 1.737171 -0.000004 20 H 8.985095 13.667813 17.381748 0.083606 1.157545 0.83599745E+01 0.83526943E+02 1.861451 1.718575 -1.114891 2.340221 0.995212 3.767205 10.870348 0.462723 1.324840 -0.698212 0.023353 -0.036121 0.008385 0.043822 -0.012270 0.010073 0.002934 -0.004069 -0.018847 -0.017724 0.001195 0.016528 1.942411 1.851489 -0.451242 0.058938 2.418642 0.052496 1.557102 -0.000202 21 H 6.646291 1.216960 18.837799 0.102143 1.074853 0.76402040E+01 0.74160898E+02 1.720549 1.603453 -1.092973 2.348258 0.996691 3.612456 10.061929 0.500032 1.261940 -0.711287 -0.033072 -0.004387 -0.005997 0.033897 -0.000857 -0.000479 0.009378 0.001032 -0.030584 -0.014745 0.005359 0.009386 1.772212 2.296678 0.218076 0.339590 1.539415 0.173535 1.480544 -0.000016 22 H 7.238683 3.171868 19.851535 0.119911 1.042538 0.76542383E+01 0.73676752E+02 1.646298 1.578782 -0.885640 2.461725 0.998982 3.291394 8.869354 0.521079 1.221164 -0.723522 -0.027782 0.022175 0.007760 0.036384 -0.004898 0.001337 0.010001 0.009876 -0.036545 -0.017963 0.004567 0.013396 1.657154 1.783592 -0.299548 -0.081999 1.810049 0.159372 1.377821 0.000008 23 H 1.091508 1.946553 20.061933 0.121099 1.032941 0.77249329E+01 0.75321505E+02 1.699034 1.634642 -1.037573 2.388611 0.997836 3.489334 9.796489 0.484284 1.297125 -0.705184 0.033210 0.000531 0.011408 0.035119 -0.004514 0.007559 0.001516 0.010118 -0.042064 -0.016442 0.001142 0.015300 1.712498 2.128550 0.125504 0.184806 1.538748 0.158598 1.470198 0.000002 24 H 0.492171 -0.047695 19.069715 0.111574 0.972756 0.69634840E+01 0.66838559E+02 1.690663 1.595273 -1.042479 2.384810 0.996562 3.649885 10.512572 0.465619 1.370486 -0.688471 0.022684 -0.025800 -0.000157 0.034354 -0.003359 0.004895 0.006863 -0.000918 -0.027365 -0.013791 0.005378 0.008413 1.727320 1.857882 -0.380873 -0.093978 1.959569 0.176487 1.364509 -0.000032 25 H 7.231737 4.704559 0.313206 0.096646 1.108731 0.75966783E+01 0.73976668E+02 1.797465 1.627498 -1.080072 2.361715 0.996908 3.631579 10.286728 0.481046 1.307520 -0.701732 0.043130 0.001363 -0.018323 0.046881 -0.001724 -0.008973 -0.003450 0.028187 0.038018 -0.021047 0.001456 0.019592 1.911033 2.698623 0.001631 -0.328834 1.427863 -0.003132 1.606611 0.000297 26 H 5.470440 4.075228 22.804280 0.120201 1.034577 0.74481760E+01 0.70983175E+02 1.608932 1.534329 -0.919966 2.441645 0.998844 3.285215 8.719108 0.542228 1.185273 -0.731224 0.006934 0.002002 -0.032237 0.033035 0.000083 -0.003977 -0.001386 0.024073 0.026934 -0.016601 0.004254 0.012347 1.620542 1.537619 -0.035724 -0.078550 1.237757 -0.042828 2.086249 0.000280 27 H 3.033400 4.741403 2.041817 0.140444 0.988347 0.69230825E+01 0.66242272E+02 1.701036 1.585106 -1.153826 2.350775 0.996340 3.513531 10.048398 0.470351 1.360970 -0.690837 -0.034029 0.000696 0.015914 0.037573 0.001323 -0.002235 -0.001653 0.018723 0.036092 -0.015551 0.002848 0.012704 1.760146 2.340487 -0.100600 -0.210277 1.337834 0.043816 1.602116 0.000233 28 H 4.856218 4.483000 3.361587 0.082348 1.147754 0.81811676E+01 0.80743608E+02 1.806748 1.666721 -0.953520 2.413684 0.997562 3.608643 10.119644 0.487384 1.273333 -0.710025 -0.012098 -0.005519 0.040978 0.043081 -0.000080 -0.007689 -0.005079 0.027787 0.030251 -0.019868 0.002308 0.017560 1.879695 1.579364 -0.026837 -0.015571 1.437543 -0.056688 2.622179 0.000199 29 H 1.546965 3.904376 0.514041 0.122279 0.965000 0.69853968E+01 0.67186958E+02 1.694984 1.609363 -1.083033 2.378349 0.995994 3.593088 10.402754 0.457999 1.390426 -0.685118 -0.007831 -0.015202 0.036385 0.040203 0.003470 0.001315 -0.009661 0.011865 0.016117 -0.014325 0.003995 0.010330 1.729953 1.532189 0.121371 -0.038005 1.558208 -0.329186 2.099460 -0.000030 30 H 9.703506 3.106693 22.947733 0.125679 0.944341 0.68229633E+01 0.65234336E+02 1.669733 1.588573 -1.097467 2.370149 0.996121 3.584576 10.344387 0.461881 1.386988 -0.685599 -0.031594 -0.013679 0.014844 0.037492 0.006147 0.001367 -0.005607 0.021436 0.001406 -0.014774 0.002651 0.012123 1.705416 1.958485 0.358481 -0.189861 1.596202 -0.149855 1.561562 -0.000024 31 H 1.965707 5.229462 20.367966 0.120629 0.977867 0.70397300E+01 0.67144149E+02 1.645012 1.564709 -0.974705 2.419434 0.998294 3.435950 9.577739 0.492393 1.304195 -0.703395 0.006792 0.019460 -0.027985 0.034756 0.011146 0.001552 -0.008725 0.009026 0.011560 -0.017150 0.004874 0.012275 1.673956 1.427765 0.030298 -0.010837 1.540792 -0.405363 2.053311 0.000000 32 H 3.720058 5.211447 21.847925 0.111461 1.085388 0.79000017E+01 0.75941294E+02 1.629870 1.556867 -0.855245 2.469470 0.999163 3.230788 8.441828 0.553794 1.150554 -0.741187 0.028421 0.020799 -0.009720 0.036536 0.010465 0.001167 -0.010904 0.010653 0.008791 -0.018063 0.004571 0.013492 1.640538 2.041088 0.268140 -0.060012 1.438317 -0.112476 1.442208 0.000006 33 H 1.480482 15.832078 0.368197 0.107181 1.162416 0.87081447E+01 0.87013813E+02 1.801076 1.707116 -1.028539 2.384294 0.997796 3.544505 9.896074 0.488441 1.254965 -0.714923 0.024704 -0.025257 0.007398 0.036096 -0.008925 0.011756 -0.000141 0.000171 0.000619 -0.014672 -0.000180 0.014852 1.827317 1.760111 -0.464517 0.044243 2.132841 -0.021439 1.588999 -0.000381 34 H 1.227450 -0.076015 1.953355 0.109299 1.205588 0.91208295E+01 0.92261341E+02 1.842835 1.745037 -1.212108 2.298426 0.995686 3.643851 10.258769 0.483631 1.252005 -0.714858 0.022729 -0.003007 0.030372 0.038054 -0.011290 0.010103 -0.000472 0.005426 0.004164 -0.014848 -0.001132 0.015980 1.864977 1.628506 -0.061183 0.415154 1.597349 -0.000704 2.369077 -0.000036 35 H 2.011352 8.857490 23.208340 0.115711 1.097200 0.81201362E+01 0.79154040E+02 1.686119 1.612829 -1.008104 2.397791 0.998405 3.345215 9.007945 0.523060 1.201281 -0.728062 0.034427 0.013873 -0.010402 0.038547 -0.000742 -0.002783 -0.007635 0.025012 -0.023985 -0.016078 -0.000738 0.016816 1.711317 1.985170 0.329679 -0.259759 1.630388 -0.201622 1.518394 -0.000217 36 H 7.940225 8.944780 23.222685 0.110895 1.162715 0.88301769E+01 0.88391731E+02 1.790023 1.712176 -1.046305 2.377587 0.997777 3.509816 9.754227 0.491479 1.244970 -0.717561 -0.033906 0.012246 -0.011158 0.037737 0.001047 0.000971 -0.005773 0.022962 -0.037066 -0.015649 -0.002075 0.017724 1.802156 2.076362 -0.356230 0.165299 1.732536 -0.136713 1.597569 -0.000034 37 H 1.953799 13.293613 17.757118 0.093418 1.065912 0.75804073E+01 0.73383973E+02 1.722212 1.608185 -0.820004 2.485048 0.999238 3.462344 9.608628 0.494523 1.279413 -0.709349 -0.018283 -0.033894 -0.026087 0.046515 0.009880 0.007083 0.007360 -0.015009 0.030262 -0.017842 -0.000869 0.018711 1.781074 1.578556 0.298789 0.204651 2.133858 0.266970 1.630809 0.000068 38 H 2.446962 15.159966 16.542547 0.138779 1.028023 0.74517894E+01 0.72400150E+02 1.733587 1.637297 -1.070092 2.391189 0.997246 3.457541 9.863743 0.467306 1.349042 -0.694509 -0.004107 0.000982 -0.038689 0.038919 0.006799 0.009104 -0.000994 -0.018580 0.024916 -0.018659 0.006680 0.011978 1.773446 1.487859 0.099161 0.065931 1.524318 -0.070594 2.308163 -0.000086 39 H 3.896684 16.807970 19.851535 0.127462 1.017980 0.73877240E+01 0.69951043E+02 1.574110 1.516038 -0.854088 2.479599 0.999479 3.136590 8.177629 0.554474 1.166651 -0.737407 0.015679 0.024782 0.017765 0.034287 0.008088 0.007924 0.002262 -0.010732 0.026705 -0.015677 0.001737 0.013940 1.579085 1.442387 0.262298 0.119140 1.824117 0.120447 1.470752 -0.000001 40 H 3.411459 14.879713 20.975252 0.099466 1.250868 0.92245067E+01 0.92918622E+02 1.854639 1.728214 -1.029914 2.386902 0.997734 3.470065 9.527671 0.500799 1.214181 -0.725444 0.011686 0.002459 0.048973 0.050408 0.008865 0.013938 0.005974 -0.012866 0.043315 -0.021280 -0.002268 0.023549 1.912823 1.540151 -0.034405 0.166780 1.619558 -0.281243 2.578759 -0.000280 41 H 3.599992 16.751175 15.471430 0.115259 1.074321 0.78158363E+01 0.77127335E+02 1.789552 1.676251 -1.304582 2.257142 0.994062 3.805957 11.072885 0.460404 1.348137 -0.692111 -0.006473 -0.028731 -0.019928 0.035560 0.004649 -0.000429 -0.002466 -0.006054 0.009257 -0.007156 0.001175 0.005982 1.838597 1.430897 0.099946 -0.022618 2.235596 0.368020 1.849298 -0.000047 42 H 4.230090 1.121874 14.395531 0.125380 1.008470 0.73739757E+01 0.71949433E+02 1.742103 1.648734 -1.350157 2.246493 0.993097 3.748707 10.960607 0.454098 1.382390 -0.685552 0.005007 -0.002020 -0.034325 0.034747 0.000141 -0.003085 -0.002344 -0.014553 0.023648 -0.011707 0.002420 0.009287 1.783918 1.367323 0.053830 -0.154243 1.569761 0.036259 2.414669 0.000007 43 H 4.104070 3.110086 17.871880 0.122313 1.041809 0.76551643E+01 0.74085858E+02 1.678928 1.604351 -0.990547 2.411820 0.998590 3.373049 9.275808 0.501937 1.260886 -0.713900 0.004484 0.027956 0.023950 0.037084 0.006674 -0.002152 0.006689 -0.017107 0.031549 -0.016792 0.002187 0.014605 1.700820 1.366684 0.051197 -0.004715 2.127114 0.257651 1.608663 0.000005 44 H 3.487864 1.174814 18.942998 0.108989 1.065378 0.77777769E+01 0.75310539E+02 1.682919 1.600702 -0.795693 2.497469 0.999507 3.354989 9.124549 0.512046 1.235369 -0.720050 -0.009110 0.003900 0.036619 0.037936 0.005441 -0.005238 0.002965 -0.017871 0.032934 -0.017168 0.004711 0.012457 1.702728 1.478982 0.014842 -0.249961 1.530931 -0.070763 2.098272 -0.000019 45 H 0.918851 9.593835 19.832408 0.089502 1.058765 0.75115161E+01 0.73904829E+02 1.819832 1.675863 -1.387450 2.209839 0.992885 3.999591 11.886322 0.443997 1.402106 -0.680597 -0.036757 -0.001937 0.024154 0.044025 0.005264 -0.009492 0.000691 0.004699 -0.017004 -0.012067 -0.000187 0.012254 1.908609 2.266750 0.037334 -0.624345 1.526698 0.102457 1.932378 0.000049 46 H 1.452698 7.724967 18.660873 0.116270 0.984677 0.71671479E+01 0.69611017E+02 1.725066 1.633257 -1.359574 2.234117 0.993129 3.849891 11.323496 0.451835 1.395707 -0.682189 -0.016363 -0.028167 0.002234 0.032651 0.005130 -0.006684 0.002594 -0.012109 -0.012018 -0.012203 0.002262 0.009941 1.759612 1.812562 0.402473 -0.141484 2.032648 0.037948 1.433625 -0.000050 47 H 4.658755 9.639781 17.257422 0.127663 0.948726 0.67504238E+01 0.64882246E+02 1.715637 1.610865 -1.369676 2.238951 0.993061 3.814102 11.326125 0.442072 1.441512 -0.673646 0.023909 0.001205 -0.027599 0.036534 0.001322 -0.013649 0.005453 0.000096 -0.018941 -0.017346 0.003982 0.013364 1.767793 2.027030 0.032666 -0.458740 1.539189 0.035537 1.737162 -0.000004 48 H 4.023695 11.461246 18.481557 0.083608 1.157531 0.83598486E+01 0.83525352E+02 1.861436 1.718562 -1.114877 2.340230 0.995212 3.767172 10.870224 0.462725 1.324840 -0.698212 0.023354 0.036121 -0.008386 0.043823 0.012270 -0.010073 0.002934 -0.004069 -0.018847 -0.017724 0.001195 0.016529 1.942394 1.851474 0.451237 -0.058938 2.418619 0.052494 1.557090 -0.000202 49 H 1.684891 6.357899 17.025506 0.102143 1.074850 0.76401776E+01 0.74160581E+02 1.720546 1.603450 -1.092969 2.348260 0.996691 3.612450 10.061910 0.500032 1.261941 -0.711287 -0.033073 0.004387 0.005997 0.033897 0.000857 0.000479 0.009378 0.001032 -0.030583 -0.014745 0.005359 0.009386 1.772210 2.296674 -0.218075 -0.339589 1.539413 0.173535 1.480542 -0.000016 50 H 2.277283 4.402991 16.011770 0.119912 1.042535 0.76542059E+01 0.73676362E+02 1.646294 1.578779 -0.885637 2.461727 0.998982 3.291387 8.869330 0.521080 1.221164 -0.723522 -0.027782 -0.022175 -0.007761 0.036384 0.004898 -0.001337 0.010001 0.009876 -0.036545 -0.017962 0.004567 0.013396 1.657150 1.783588 0.299547 0.081999 1.810045 0.159372 1.377819 0.000008 51 H 6.052908 5.628306 15.801372 0.121100 1.032940 0.77249268E+01 0.75321439E+02 1.699034 1.634642 -1.037574 2.388611 0.997836 3.489333 9.796489 0.484284 1.297125 -0.705184 0.033210 -0.000530 -0.011409 0.035119 0.004514 -0.007559 0.001516 0.010118 -0.042064 -0.016442 0.001142 0.015300 1.712498 2.128550 -0.125504 -0.184806 1.538747 0.158598 1.470198 0.000002 52 H 5.453571 7.622554 16.793590 0.111574 0.972754 0.69634630E+01 0.66838310E+02 1.690661 1.595271 -1.042478 2.384811 0.996562 3.649880 10.512555 0.465619 1.370487 -0.688471 0.022684 0.025801 0.000157 0.034355 0.003359 -0.004895 0.006863 -0.000918 -0.027365 -0.013792 0.005379 0.008413 1.727317 1.857879 0.380873 0.093978 1.959566 0.176486 1.364507 -0.000031 53 H 2.270337 3.671794 11.641229 0.096644 1.108744 0.75967949E+01 0.73978093E+02 1.797479 1.627509 -1.080083 2.361708 0.996908 3.631611 10.286841 0.481045 1.307518 -0.701732 0.043130 -0.001362 0.018322 0.046880 0.001725 0.008973 -0.003450 0.028188 0.038022 -0.021049 0.001456 0.019592 1.911048 2.698648 -0.001631 0.328837 1.427873 -0.003132 1.606624 0.000297 54 H 0.509040 3.499631 13.059025 0.120199 1.034586 0.74482567E+01 0.70984144E+02 1.608941 1.534338 -0.919972 2.441641 0.998844 3.285234 8.719173 0.542227 1.185273 -0.731224 0.006934 -0.002002 0.032237 0.033035 -0.000083 0.003978 -0.001386 0.024073 0.026934 -0.016601 0.004254 0.012347 1.620551 1.537628 0.035724 0.078550 1.237763 -0.042828 2.086262 0.000279 55 H 7.994800 3.634950 9.912618 0.140443 0.988345 0.69230698E+01 0.66242128E+02 1.701035 1.585106 -1.153816 2.350779 0.996340 3.513531 10.048400 0.470351 1.360971 -0.690836 -0.034029 -0.000696 -0.015914 0.037573 -0.001323 0.002235 -0.001653 0.018723 0.036092 -0.015552 0.002848 0.012704 1.760145 2.340486 0.100600 0.210276 1.337834 0.043816 1.602116 0.000233 56 H 9.817618 3.893353 8.592848 0.082347 1.147763 0.81812504E+01 0.80744638E+02 1.806757 1.666730 -0.953525 2.413680 0.997562 3.608666 10.119725 0.487383 1.273333 -0.710025 -0.012097 0.005518 -0.040977 0.043080 0.000080 0.007689 -0.005079 0.027789 0.030250 -0.019869 0.002309 0.017560 1.879705 1.579373 0.026837 0.015570 1.437550 -0.056688 2.622192 0.000200 57 H 6.508365 4.471977 11.440394 0.122279 0.964998 0.69853734E+01 0.67186669E+02 1.694981 1.609360 -1.083028 2.378352 0.995995 3.593082 10.402728 0.457999 1.390426 -0.685118 -0.007831 0.015202 -0.036385 0.040203 -0.003470 -0.001315 -0.009661 0.011865 0.016118 -0.014325 0.003995 0.010330 1.729949 1.532186 -0.121370 0.038005 1.558205 -0.329184 2.099455 -0.000030 58 H 4.742106 4.468166 12.915572 0.125679 0.944339 0.68229492E+01 0.65234160E+02 1.669731 1.588571 -1.097461 2.370151 0.996122 3.584572 10.344368 0.461882 1.386987 -0.685599 -0.031594 0.013679 -0.014844 0.037492 -0.006147 -0.001367 -0.005607 0.021436 0.001406 -0.014774 0.002652 0.012123 1.705414 1.958483 -0.358480 0.189861 1.596200 -0.149855 1.561560 -0.000024 59 H 6.927107 2.345397 15.495339 0.120628 0.977870 0.70397563E+01 0.67144458E+02 1.645015 1.564711 -0.974707 2.419432 0.998294 3.435957 9.577761 0.492392 1.304194 -0.703396 0.006792 -0.019460 0.027985 0.034756 -0.011146 -0.001552 -0.008725 0.009026 0.011560 -0.017150 0.004874 0.012275 1.673958 1.427767 -0.030298 0.010837 1.540794 -0.405364 2.053314 0.000000 60 H 8.681458 2.363412 14.015380 0.111461 1.085392 0.79000386E+01 0.75941747E+02 1.629875 1.556871 -0.855251 2.469466 0.999163 3.230795 8.441855 0.553793 1.150554 -0.741186 0.028421 -0.020799 0.009719 0.036535 -0.010465 -0.001167 -0.010904 0.010654 0.008791 -0.018063 0.004571 0.013492 1.640542 2.041094 -0.268141 0.060012 1.438321 -0.112476 1.442212 0.000006 61 H 3.480918 6.654231 12.322632 0.107181 1.162435 0.87083273E+01 0.87016112E+02 1.801096 1.707134 -1.028579 2.384274 0.997795 3.544540 9.896206 0.488438 1.254965 -0.714923 -0.024704 -0.025257 0.007398 0.036096 0.008925 -0.011757 -0.000142 0.000172 0.000618 -0.014671 -0.000181 0.014852 1.827338 1.760131 0.464526 -0.044244 2.132867 -0.021439 1.589015 -0.000381 62 H 3.733950 8.300338 13.907790 0.109299 1.205587 0.91208202E+01 0.92261222E+02 1.842834 1.745036 -1.212104 2.298428 0.995686 3.643850 10.258764 0.483632 1.252005 -0.714858 -0.022729 -0.003008 0.030372 0.038054 0.011290 -0.010103 -0.000473 0.005425 0.004163 -0.014848 -0.001132 0.015980 1.864976 1.628505 0.061183 -0.415153 1.597348 -0.000703 2.369074 -0.000036 63 H 2.950048 0.481137 11.253905 0.115711 1.097216 0.81202876E+01 0.79155901E+02 1.686136 1.612845 -1.008139 2.397774 0.998404 3.345241 9.008043 0.523057 1.201282 -0.728061 -0.034427 0.013873 -0.010402 0.038547 0.000742 0.002783 -0.007634 0.025014 -0.023985 -0.016078 -0.000739 0.016817 1.711335 1.985193 -0.329684 0.259764 1.630404 -0.201625 1.518409 -0.000217 64 H 6.943975 0.568427 11.268250 0.110895 1.162710 0.88301303E+01 0.88391145E+02 1.790018 1.712172 -1.046302 2.377589 0.997777 3.509808 9.754197 0.491480 1.244970 -0.717561 0.033906 0.012246 -0.011158 0.037737 -0.001046 -0.000971 -0.005773 0.022962 -0.037066 -0.015649 -0.002075 0.017724 1.802151 2.076357 0.356229 -0.165298 1.732532 -0.136713 1.597565 -0.000033 65 H 3.007601 4.917260 5.802683 0.093417 1.065917 0.75804538E+01 0.73384513E+02 1.722216 1.608188 -0.820008 2.485045 0.999238 3.462350 9.608641 0.494524 1.279410 -0.709350 0.018284 -0.033894 -0.026086 0.046514 -0.009881 -0.007082 0.007359 -0.015009 0.030263 -0.017842 -0.000869 0.018710 1.781079 1.578560 -0.298791 -0.204652 2.133864 0.266971 1.630813 0.000068 66 H 2.514438 6.783613 4.588112 0.138779 1.028024 0.74518025E+01 0.72400308E+02 1.733588 1.637298 -1.070090 2.391189 0.997246 3.457545 9.863756 0.467306 1.349042 -0.694510 0.004108 0.000982 -0.038689 0.038919 -0.006799 -0.009104 -0.000994 -0.018580 0.024916 -0.018659 0.006680 0.011978 1.773447 1.487860 -0.099162 -0.065931 1.524319 -0.070593 2.308162 -0.000086 67 H 1.064716 8.431617 7.897100 0.127462 1.017978 0.73877077E+01 0.69950847E+02 1.574108 1.516036 -0.854082 2.479602 0.999479 3.136589 8.177623 0.554475 1.166651 -0.737407 -0.015679 0.024782 0.017765 0.034287 -0.008088 -0.007924 0.002262 -0.010732 0.026705 -0.015677 0.001737 0.013940 1.579083 1.442385 -0.262296 -0.119140 1.824113 0.120446 1.470750 -0.000001 68 H 1.549941 6.503360 9.020817 0.099464 1.250899 0.92247883E+01 0.92922158E+02 1.854668 1.728239 -1.029959 2.386878 0.997734 3.470109 9.527824 0.500796 1.214178 -0.725444 -0.011686 0.002458 0.048972 0.050407 -0.008865 -0.013938 0.005974 -0.012867 0.043313 -0.021281 -0.002268 0.023549 1.912854 1.540172 0.034405 -0.166784 1.619582 -0.281251 2.578807 -0.000280 69 H 1.361408 8.374822 3.516995 0.115259 1.074320 0.78158250E+01 0.77127197E+02 1.789551 1.676250 -1.304583 2.257142 0.994062 3.805954 11.072875 0.460404 1.348137 -0.692111 0.006473 -0.028731 -0.019928 0.035560 -0.004649 0.000429 -0.002466 -0.006054 0.009257 -0.007156 0.001175 0.005982 1.838596 1.430896 -0.099946 0.022618 2.235594 0.368020 1.849297 -0.000047 70 H 0.731310 10.299721 2.441096 0.125379 1.008473 0.73739989E+01 0.71949712E+02 1.742105 1.648736 -1.350160 2.246491 0.993097 3.748713 10.960626 0.454098 1.382389 -0.685552 -0.005007 -0.002021 -0.034325 0.034747 -0.000141 0.003085 -0.002344 -0.014553 0.023648 -0.011707 0.002420 0.009287 1.783920 1.367324 -0.053830 0.154243 1.569764 0.036259 2.414672 0.000007 71 H 0.857330 12.287933 5.917445 0.122314 1.041800 0.76550836E+01 0.74084881E+02 1.678919 1.604344 -0.990534 2.411828 0.998590 3.373031 9.275746 0.501938 1.260887 -0.713900 -0.004484 0.027956 0.023950 0.037085 -0.006674 0.002152 0.006689 -0.017107 0.031549 -0.016792 0.002187 0.014604 1.700811 1.366678 -0.051197 0.004715 2.127101 0.257649 1.608655 0.000005 72 H 1.473536 10.352661 6.988563 0.108990 1.065375 0.77777530E+01 0.75310254E+02 1.682917 1.600700 -0.795691 2.497471 0.999507 3.354983 9.124531 0.512046 1.235370 -0.720050 0.009110 0.003900 0.036619 0.037936 -0.005441 0.005238 0.002964 -0.017871 0.032934 -0.017168 0.004711 0.012457 1.702726 1.478980 -0.014842 0.249961 1.530929 -0.070763 2.098270 -0.000019 73 H 4.042549 1.217482 7.877973 0.089502 1.058766 0.75115266E+01 0.73904964E+02 1.819834 1.675865 -1.387453 2.209837 0.992885 3.999594 11.886336 0.443997 1.402107 -0.680596 0.036757 -0.001936 0.024154 0.044025 -0.005263 0.009492 0.000692 0.004699 -0.017006 -0.012068 -0.000186 0.012254 1.908611 2.266753 -0.037334 0.624346 1.526700 0.102457 1.932380 0.000048 74 H 3.508702 16.902814 6.706438 0.116270 0.984676 0.71671417E+01 0.69610940E+02 1.725065 1.633257 -1.359572 2.234118 0.993129 3.849890 11.323491 0.451836 1.395707 -0.682189 0.016363 -0.028167 0.002235 0.032651 -0.005130 0.006684 0.002594 -0.012109 -0.012018 -0.012203 0.002262 0.009940 1.759610 1.812561 -0.402472 0.141484 2.032646 0.037948 1.433624 -0.000050 75 H 0.302645 1.263428 5.302987 0.127663 0.948725 0.67504213E+01 0.64882212E+02 1.715637 1.610864 -1.369676 2.238951 0.993061 3.814100 11.326116 0.442072 1.441512 -0.673646 -0.023909 0.001205 -0.027598 0.036534 -0.001322 0.013649 0.005453 0.000096 -0.018940 -0.017346 0.003982 0.013364 1.767792 2.027027 -0.032666 0.458738 1.539189 0.035537 1.737160 -0.000004 76 H 0.937705 3.084893 6.527122 0.083608 1.157540 0.83599288E+01 0.83526361E+02 1.861445 1.718570 -1.114892 2.340222 0.995212 3.767188 10.870286 0.462724 1.324839 -0.698212 -0.023354 0.036121 -0.008385 0.043822 -0.012270 0.010074 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34.076706 0.42746844E+03 0.10024969E+05 9.161291 6.920043 0.097110 2.001622 0.999736 29.404531 84.913740 0.621702 0.420092 -1.060008 0.015137 -0.017171 -0.022176 0.031872 -0.010122 -0.010891 -0.000854 0.035171 -0.002186 -0.020687 -0.004164 0.024851 10.608743 10.148271 -1.248003 -1.960159 14.432979 4.620686 7.244980 -0.000818 184 C 2.931195 5.037197 16.195869 -0.186304 34.770776 0.44050664E+03 0.10394809E+05 9.223026 6.979812 0.097658 1.994689 0.999686 29.933440 86.333253 0.625858 0.414731 -1.064831 -0.012653 0.026288 0.011831 0.031483 0.027780 0.014826 -0.001841 -0.003191 -0.037925 -0.030316 -0.005531 0.035847 10.738478 11.106721 -2.934985 -2.398103 14.004930 4.271827 7.103785 0.000053 185 C 4.240012 4.776041 15.859232 0.207654 33.466562 0.36949026E+03 0.83417443E+04 9.241109 6.542792 -0.071292 1.998865 0.999620 25.448265 71.725468 0.624450 0.434465 -1.052826 0.012540 -0.039007 -0.021450 0.046248 -0.015845 -0.019647 0.007656 -0.056763 -0.003024 -0.039928 0.002463 0.037465 11.500647 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0.10271077E+05 9.394898 7.016123 0.072449 2.005541 0.999232 29.365176 85.011780 0.613638 0.423547 -1.057820 0.006889 -0.000712 0.002659 0.007418 -0.006929 0.017689 0.005457 -0.006617 -0.049323 -0.028116 0.010667 0.017448 11.063438 15.042077 1.127216 -3.668770 4.876112 -0.585616 13.272124 0.002682 192 C 0.024807 3.795966 9.508079 0.062314 28.717044 0.33588230E+03 0.74195486E+04 8.173797 6.117788 0.258432 2.087510 0.999844 26.416091 74.141373 0.663564 0.417862 -1.060954 0.027701 -0.004964 0.034810 0.044763 -0.004152 0.031133 0.000817 -0.046524 0.027609 -0.045812 0.018692 0.027120 9.555869 13.411127 0.853203 -1.992940 4.446634 -0.587283 10.809846 -0.003139 193 C 7.803290 3.460023 12.575348 0.054977 36.658139 0.41053207E+03 0.94731003E+04 9.679921 6.791810 -0.099268 1.982959 0.999391 26.514003 74.453186 0.629950 0.421362 -1.065678 -0.006711 -0.009151 -0.004543 0.012223 0.005550 -0.006719 -0.000511 0.033659 0.044371 -0.025124 0.005485 0.019639 12.230879 17.346777 -0.779050 -6.267268 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4.227113 8.337256 13.120710 -0.114541 33.244553 0.43959597E+03 0.10415062E+05 9.080692 7.073258 -0.046319 1.951139 0.999633 29.990336 87.964183 0.605733 0.426792 -1.052445 0.007669 -0.004153 -0.026020 0.027443 -0.003728 -0.018353 -0.011859 0.025184 0.017222 -0.024971 -0.001901 0.026872 10.190062 6.587856 2.917559 -0.763933 12.627999 3.576035 11.354330 -0.000563 203 C 4.907817 1.898863 10.184222 0.559325 23.758520 0.26372086E+03 0.55548332E+04 7.660286 5.793811 -0.129800 2.003774 0.999343 23.278602 66.542475 0.609206 0.477326 -1.013104 -0.013045 0.056681 -0.030195 0.065533 0.020449 0.033837 0.067156 -0.039073 0.034208 -0.058749 -0.033583 0.092332 8.944091 9.341296 -2.109286 0.242526 9.553399 -3.359358 7.937577 -0.000988 204 C 3.763718 0.129524 11.536747 -0.127049 31.043415 0.43025373E+03 0.10103731E+05 8.567014 6.928684 0.170688 2.021952 0.999652 29.479882 85.106704 0.623363 0.418416 -1.061378 0.016363 -0.015382 0.011374 0.025174 -0.014385 0.009161 0.008845 0.038660 -0.006702 -0.028036 0.001489 0.026547 9.422207 8.562043 -0.228500 0.327552 10.964577 -4.770646 8.740000 -0.000559 205 C 4.943539 0.721912 11.125036 -0.015537 34.685893 0.45712218E+03 0.10839489E+05 9.304747 7.172444 -0.007990 2.002945 0.999441 27.578951 78.600364 0.612063 0.422020 -1.064870 0.001367 -0.034235 0.024797 0.042294 -0.005808 -0.007971 0.011963 0.000819 0.012805 -0.011581 -0.006604 0.018185 10.868972 9.691514 -1.247299 1.167645 12.644583 -5.970317 10.270817 -0.004418 206 C 6.143205 0.183750 11.542485 -0.111186 31.261188 0.43724448E+03 0.10349287E+05 8.737957 7.086440 -0.018460 1.967676 0.999479 29.725068 87.248890 0.600837 0.430688 -1.049669 -0.016632 -0.016402 0.007703 0.024596 0.008376 -0.011322 0.016726 0.035169 -0.006479 -0.031089 0.007424 0.023665 9.642403 9.120059 -0.737491 1.067428 10.955050 -4.400927 8.852099 -0.000610 207 C 2.609696 5.635673 6.239737 0.074100 27.486006 0.34094486E+03 0.75755848E+04 8.042720 6.245388 0.263371 2.097908 0.999799 26.351201 74.689570 0.642552 0.429009 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0.10001685E+05 8.778037 6.866878 0.293192 2.066296 0.999780 29.290148 83.436841 0.634188 0.413221 -1.068289 0.003846 -0.004052 0.002838 0.006266 -0.009010 -0.003004 0.026084 -0.003280 -0.027360 -0.028940 0.000066 0.028874 10.110030 6.008091 -2.433309 0.415352 12.679131 -4.500034 11.642867 -0.000011 211 C 1.766258 6.560633 8.118735 0.093557 26.215270 0.32997616E+03 0.72699652E+04 7.789581 6.133881 0.077960 2.039185 0.999644 26.097434 73.584369 0.650185 0.427582 -1.052966 0.032570 -0.018593 -0.033750 0.050454 0.015721 -0.001293 0.026076 0.056097 0.037216 -0.049051 0.019381 0.029669 8.888438 5.402416 -2.101781 -0.030653 11.101093 -3.057731 10.161805 -0.005374 212 C 1.449721 9.132589 5.382604 0.032417 37.279052 0.42945123E+03 0.10022450E+05 9.765477 6.938477 -0.011922 2.005403 0.999431 26.970715 76.178788 0.624310 0.420384 -1.066241 -0.001957 0.003407 -0.007073 0.008091 -0.013508 0.000365 -0.007535 -0.049385 0.031293 -0.033415 0.007048 0.026366 12.222844 6.580884 -3.172459 2.661980 17.456691 -4.643656 12.630956 -0.000054 213 C 1.248288 9.156414 4.006888 -0.108638 34.136197 0.43861052E+03 0.10416007E+05 9.388934 7.160516 -0.179320 1.925454 0.997838 29.762015 88.227142 0.588360 0.438370 -1.042403 -0.008331 0.029843 -0.007154 0.031799 0.005793 -0.010686 0.012096 0.017413 -0.066216 -0.029992 0.007211 0.022781 10.869899 5.861571 -2.075902 1.981818 13.966966 -2.979216 12.781161 -0.001146 214 C 0.884121 10.313947 3.357284 -0.185395 35.966886 0.46459904E+03 0.11162208E+05 9.583524 7.267279 -0.085764 1.941147 0.998940 30.584012 90.372967 0.598050 0.426282 -1.052621 0.003720 -0.032529 0.012343 0.034990 0.004309 -0.003293 -0.009572 0.023772 0.049965 -0.022995 0.002906 0.020088 11.133815 5.639474 -2.454488 1.351004 16.513059 -1.619681 11.248911 0.000127 215 C 0.743218 11.501982 4.059965 0.200751 33.628105 0.37925450E+03 0.86133601E+04 9.250754 6.617298 -0.026147 2.008503 0.999591 25.675832 72.449746 0.622877 0.432974 -1.054323 -0.007857 0.037667 -0.021290 0.043975 -0.009393 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5.828265 -0.166209 36.010042 0.47291078E+03 0.11410032E+05 9.673581 7.398471 -0.169351 1.924231 0.998281 30.192714 89.345411 0.584874 0.434046 -1.048097 0.026413 0.011352 -0.019451 0.034711 0.020612 0.001912 -0.015574 0.007483 0.074948 -0.036350 0.005440 0.030910 11.178425 9.653804 -0.505924 3.296808 14.658701 3.839019 9.222770 0.000329 222 C 1.454682 2.313712 6.585459 0.076297 28.238309 0.34279815E+03 0.76451885E+04 8.223854 6.280984 0.078856 2.036990 0.999448 26.675312 76.337787 0.636368 0.431567 -1.047722 0.047917 -0.017946 0.008754 0.051911 -0.022999 -0.023323 -0.031660 0.004475 0.056882 -0.053714 0.013218 0.040496 9.493471 8.788062 -0.132118 3.255584 11.399513 3.041928 8.292839 -0.003101 223 C 1.449721 16.383112 5.117455 0.054484 35.637598 0.40696312E+03 0.93589321E+04 9.434587 6.734086 -0.020060 2.008052 0.999390 26.355459 73.590910 0.637384 0.417863 -1.069196 0.002037 -0.001640 -0.012576 0.012846 -0.001372 0.015614 0.009535 -0.027564 -0.030878 -0.026490 0.004318 0.022172 11.631121 10.432122 2.237592 2.809208 15.968101 6.018879 8.493141 -0.000118 224 C 2.386433 15.394373 4.842503 -0.123776 34.076684 0.42746799E+03 0.10024956E+05 9.161287 6.920040 0.097108 2.001622 0.999736 29.404510 84.913668 0.621702 0.420092 -1.060008 -0.015138 -0.017173 -0.022173 0.031870 0.010123 0.010890 -0.000855 0.035169 -0.002186 -0.020686 -0.004164 0.024850 10.608739 10.148267 1.248006 1.960161 14.432971 4.620686 7.244979 -0.000823 225 C 2.030205 14.215044 4.241434 -0.186308 34.770911 0.44050857E+03 0.10394867E+05 9.223049 6.979827 0.097653 1.994687 0.999686 29.933518 86.333541 0.625857 0.414731 -1.064831 0.012653 0.026287 0.011836 0.031483 -0.027781 -0.014825 -0.001841 -0.003189 -0.037929 -0.030316 -0.005532 0.035848 10.738507 11.106752 2.935004 2.398116 14.004964 4.271843 7.103806 0.000055 226 C 0.721388 13.953888 3.904797 0.207646 33.466641 0.36949116E+03 0.83417687E+04 9.241113 6.542793 -0.071287 1.998866 0.999620 25.448317 71.725603 0.624451 0.434464 -1.052826 -0.012541 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8.175198 6.152422 0.044645 2.030449 0.999662 26.005739 73.353721 0.648482 0.428245 -1.052609 0.019994 0.000699 -0.048562 0.052521 0.003677 -0.022357 0.007208 -0.043125 -0.059394 -0.039335 0.006869 0.032466 9.530163 13.847845 -0.414521 1.676285 4.428919 -0.597681 10.313724 -0.003862 230 C 4.608148 12.741464 0.190793 -0.204123 35.003678 0.43082037E+03 0.10083539E+05 9.210652 6.862791 0.222045 2.036372 0.999810 29.628006 84.381736 0.638341 0.409955 -1.070709 -0.001012 0.001621 -0.007316 0.007561 0.001479 -0.010415 -0.004872 -0.008681 0.078082 -0.019737 -0.009344 0.029081 10.860269 17.389480 -0.804754 2.803537 4.634017 -0.430846 10.557309 0.002629 231 C 5.907043 11.916271 23.623159 0.118756 36.818049 0.39344708E+03 0.89754645E+04 9.723351 6.654734 -0.089462 1.988034 0.999251 25.876348 72.052697 0.636105 0.422091 -1.066099 0.001392 0.000669 -0.003252 0.003600 0.005951 0.001403 -0.013398 -0.010066 -0.021401 -0.016051 -0.001310 0.017361 12.508286 19.057519 -0.894736 5.728902 4.834361 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0.369275 -1.128932 -0.046068 -0.014038 -0.038363 0.061571 -0.035252 -0.035131 0.002509 -0.032027 -0.092780 -0.057857 -0.001836 0.059692 12.083886 12.546543 -7.000319 -2.257735 15.240207 2.035438 8.464908 -0.040591 303 O 1.158090 10.859946 22.033936 -0.504171 45.494058 0.61526321E+03 0.15348847E+05 10.318941 7.809628 -0.008746 2.046584 0.996898 27.969266 75.712485 0.660481 0.371733 -1.125359 -0.040975 0.027728 -0.025046 0.055454 0.035270 -0.029037 0.006327 -0.029007 -0.047080 -0.052041 0.003861 0.048180 12.588277 14.987350 7.280845 -3.249697 13.813390 -3.047725 8.964092 -0.024614 304 O 8.941137 10.554943 21.491922 -0.592708 35.479620 0.58155585E+03 0.14215043E+05 8.459469 7.434806 0.777086 2.282928 0.997510 28.311149 74.312611 0.703024 0.356434 -1.144444 0.020478 0.005813 0.025773 0.033427 -0.060137 0.041206 0.082965 0.065860 0.024250 -0.133138 0.060514 0.072625 8.997462 11.007992 -1.474451 2.342016 7.109532 -0.342014 8.874863 -0.000615 305 O 5.514100 6.235827 9.062896 -0.587515 32.631772 0.53112723E+03 0.12715741E+05 7.974613 7.085950 0.816751 2.285865 0.999285 28.322992 74.039500 0.721663 0.354510 -1.143793 -0.015394 0.004754 0.027178 0.031594 -0.057238 -0.026256 -0.077266 0.072504 0.098764 -0.125314 0.045775 0.079539 8.394255 7.740715 0.232796 -3.126239 6.439637 -0.014386 11.002414 -0.000710 306 O 3.737919 5.441300 10.131862 -0.516317 44.037156 0.61951304E+03 0.15458068E+05 10.080439 7.810537 0.123452 2.085552 0.996905 28.059628 75.590259 0.664751 0.369269 -1.128939 0.046074 -0.014042 -0.038375 0.061584 0.035255 0.035132 0.002518 -0.032033 -0.092764 -0.057855 -0.001843 0.059697 12.083340 12.546014 6.999964 2.257582 15.239480 2.035279 8.464527 -0.040562 307 O 3.803310 2.483593 10.079501 -0.504106 45.491995 0.61523229E+03 0.15347857E+05 10.318560 7.809376 -0.008651 2.046621 0.996898 27.968675 75.709920 0.660500 0.371728 -1.125365 0.040979 0.027735 -0.025054 0.055464 -0.035275 0.029037 0.006320 -0.029010 -0.047076 -0.052040 0.003854 0.048186 12.587765 14.986781 -7.280504 3.249515 13.812782 -3.047539 8.963731 -0.024579 308 O 5.943063 2.178590 9.537487 -0.592723 35.479449 0.58155238E+03 0.14214937E+05 8.459448 7.434789 0.777067 2.282925 0.997510 28.311063 74.312335 0.703024 0.356435 -1.144444 -0.020483 0.005820 0.025770 0.033430 0.060135 -0.041205 0.082958 0.065854 0.024248 -0.133129 0.060511 0.072618 8.997438 11.007941 1.474458 -2.342007 7.109525 -0.342019 8.874848 -0.000617 309 O 0.552700 2.140526 2.891539 -0.587523 32.631929 0.53113054E+03 0.12715841E+05 7.974638 7.085971 0.816754 2.285863 0.999285 28.323076 74.039784 0.721661 0.354510 -1.143793 -0.015393 -0.004759 -0.027177 0.031594 0.057238 0.026254 -0.077269 0.072508 0.098768 -0.125317 0.045775 0.079542 8.394281 7.740740 -0.232799 3.126250 6.439656 -0.014387 11.002447 -0.000716 310 O 8.699319 2.935053 1.822573 -0.516347 44.037993 0.61952728E+03 0.15458511E+05 10.080556 7.810621 0.123450 2.085547 0.996904 28.059949 75.591327 0.664748 0.369268 -1.128939 0.046068 0.014031 0.038362 0.061570 -0.035252 -0.035128 0.002512 -0.032022 -0.092791 -0.057854 -0.001840 0.059693 12.083492 12.546152 -7.000055 -2.257630 15.239682 2.035327 8.464641 -0.040820 311 O 8.764710 5.892760 1.874934 -0.504146 45.492949 0.61524750E+03 0.15348329E+05 10.318690 7.809464 -0.008612 2.046628 0.996898 27.969029 75.711079 0.660497 0.371727 -1.125365 0.040976 -0.027725 0.025045 0.055452 0.035272 -0.029034 0.006327 -0.028998 -0.047072 -0.052038 0.003859 0.048179 12.587940 14.986961 7.280616 -3.249582 13.812994 -3.047609 8.963864 -0.024805 312 O 0.981663 6.197763 2.416948 -0.592725 35.479619 0.58155594E+03 0.14215044E+05 8.459463 7.434803 0.777093 2.282930 0.997510 28.311180 74.312658 0.703025 0.356434 -1.144445 -0.020485 -0.005816 -0.025773 0.033432 -0.060135 0.041204 0.082961 0.065858 0.024248 -0.133132 0.060511 0.072621 8.997454 11.007962 -1.474456 2.342010 7.109537 -0.342018 8.874863 -0.000627 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.156654 The total net atomic charge of the unit cell is -0.000001 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= 57260 The rms potential error without charges in kcal/mol is= 3.89803 The rms potential error with partial charges in kcal/mol is= 0.60010 The RRMSE value at monopole order= 0.15395 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62272 The RRMSE value at monopole order with cloud penetration is= 0.15975 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31091 The RRMSE value at dipole order= 0.07976 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30286 The RRMSE value at dipole order with cloud penetration= 0.07770 ****************************************************** 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.