492 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 22.787400 0.000000 0.000000 }, { 11.393700 19.734467 0.000000 }, { 11.393700 6.578156 18.605834 }] Ni 19.838710 18.032041 16.116373 0.759328 Ni 20.039240 4.991505 7.140919 0.759288 Ni 25.535560 8.396358 2.325729 0.759305 Ni 25.736090 21.205343 11.628646 0.759271 Ni 17.090550 19.618692 7.140919 0.759341 Ni 28.484250 13.272087 16.116373 0.759271 Ni 28.283721 6.578156 11.628646 0.759323 Ni 17.291079 13.156311 2.325729 0.759290 Ni 14.342390 11.685436 11.628646 0.759353 Ni 25.535560 17.916265 2.325729 0.759244 Ni 31.232410 14.858738 7.140919 0.759344 Ni 20.039240 8.164807 16.116373 0.759280 H 39.827818 21.050098 17.608561 0.118033 H 40.595753 18.372789 18.380703 0.110751 H 28.951392 11.381525 1.994545 0.152973 H 8.654655 9.843552 4.074678 0.152168 H 7.111948 9.631736 3.877456 0.179890 H 30.455360 11.052617 4.240270 0.183440 H 9.876059 9.880390 2.024315 0.120515 H 21.452058 17.040055 18.417915 0.089094 H 31.957050 20.394914 7.505593 0.118032 H 29.780853 22.259163 7.883292 0.110752 H 27.729987 21.343484 7.542805 0.152974 H 13.749917 3.091733 5.540817 0.152168 H 13.788656 2.435233 6.966024 0.179890 H 25.706466 21.372428 5.721294 0.183440 H 15.445300 4.738903 5.209634 0.120515 H 17.587315 5.499338 5.524072 0.089094 H 36.405150 13.874646 16.726645 0.118032 H 38.581347 14.852160 18.358376 0.110752 H 17.844813 14.225920 17.608561 0.152973 H 9.037483 6.254510 1.067975 0.152167 H 8.998744 7.379375 -0.026048 0.179890 H 19.868334 12.518231 18.243020 0.183440 H 7.342100 6.491324 2.731336 0.120515 H 27.987485 7.041258 3.343468 0.089094 H 28.534382 23.618210 13.976703 0.118033 H 27.766447 23.453756 11.195130 0.110753 H 16.623408 5.674317 10.065756 0.152973 H 14.132745 7.122827 7.922364 0.152168 H 15.675452 6.866279 7.788402 0.179890 H 15.119440 7.681970 9.007084 0.183440 H 12.911341 5.202006 8.640549 0.120515 H 24.122742 23.044595 9.926212 0.089094 H 35.865089 21.330328 7.505593 0.118032 H 38.567675 22.282845 7.883292 0.110752 H 27.406406 4.782319 7.542805 0.152973 H 7.196261 6.280823 5.540817 0.152167 H 6.608346 6.575525 6.966024 0.179890 H 28.443233 6.520268 5.721294 0.183440 H 7.775061 3.988994 5.209634 0.120515 H 18.756309 21.488203 5.524072 0.089095 H 32.497111 14.186451 17.608561 0.118033 H 29.794526 14.860054 18.380703 0.110753 H 18.168394 8.705531 1.994545 0.152974 H 15.591139 7.317540 4.074678 0.152168 H 16.179054 8.759472 3.877456 0.179891 H 17.131567 7.567510 4.240270 0.183440 H 15.012339 6.241354 2.024315 0.120515 H 26.818491 12.370880 18.417915 0.089094 H 40.367879 22.682797 13.976703 0.118032 H 40.609426 23.430075 11.195130 0.110751 H 19.389799 22.235482 10.065756 0.152974 H 10.495876 3.933737 7.922364 0.152168 H 9.502346 2.725988 7.788402 0.179890 H 21.880461 22.534130 9.007084 0.183440 H 9.443099 5.951915 8.640549 0.120515 H 30.683234 7.055730 9.926212 0.089094 H 27.994321 20.738294 16.726645 0.118032 H 27.752774 18.364895 18.358376 0.110752 H 26.185001 16.901913 17.608561 0.152973 H 12.291524 8.780522 1.067975 0.152168 H 13.285054 8.251638 -0.026048 0.179890 H 23.694339 16.003337 18.243020 0.183440 H 13.344301 10.130360 2.731336 0.120515 H 14.891566 11.710433 3.343468 0.089094 H 33.641039 12.902395 13.976703 0.118033 H 34.167428 12.319570 11.195130 0.110752 H 32.348993 11.559135 10.065756 0.152974 H 9.552478 8.677903 7.922364 0.152168 H 9.003302 10.142201 7.788402 0.179890 H 31.362299 9.252834 9.007084 0.183440 H 11.826661 8.580546 8.640549 0.120515 H 13.556224 9.368609 9.926212 0.089094 H 38.143829 24.590462 16.726645 0.118032 H 36.209179 25.986346 18.358376 0.110751 H 24.332386 8.341102 17.608561 0.152973 H 12.852094 4.699434 1.067975 0.152168 H 11.897302 4.103454 -0.026048 0.179890 H 24.799527 10.947367 18.243020 0.183440 H 13.494698 3.112783 2.731336 0.120515 H 25.483149 20.717244 3.343468 0.089094 H 34.721161 17.478160 7.505593 0.118033 H 34.194772 14.661393 7.883292 0.110753 H 13.225807 13.343131 7.542805 0.152973 H 13.234922 10.361911 5.540817 0.152168 H 13.784098 10.723709 6.966024 0.179891 H 14.212501 11.576238 5.721294 0.183440 H 10.960739 11.006570 5.209634 0.120515 H 32.018576 12.481393 5.524072 0.089094 H 30.218371 23.966853 17.608561 0.118032 H 32.153021 25.970559 18.380703 0.110752 H 21.242414 19.381878 1.994545 0.152973 H 9.935306 2.573375 4.074678 0.152167 H 10.890098 1.343259 3.877456 0.179890 H 20.775273 20.848807 4.240270 0.183440 H 9.292702 3.612723 2.024315 0.120515 H 20.091651 10.058000 18.417915 0.089094 H 18.824671 8.923926 5.648731 0.118032 H 20.759321 6.920220 4.876589 0.110751 H 21.242414 6.930745 2.656913 0.152973 H 21.329006 4.004781 0.576781 0.152168 H 22.283798 5.234896 0.774003 0.179890 H 20.775273 5.463816 0.411189 0.183440 H 20.686402 2.965433 2.627144 0.120516 H 20.091651 3.098311 4.839377 0.089094 H 23.327461 15.412619 15.751699 0.118033 H 22.801072 18.229385 15.374001 0.110752 H 24.619507 19.547648 15.714487 0.152974 H 24.628622 22.528868 17.716475 0.152168 H 25.177798 22.167069 16.291268 0.179890 H 25.606201 21.314540 17.535999 0.183440 H 22.354439 21.884209 18.047659 0.120515 H 20.624876 20.409386 17.733220 0.089094 H 26.750129 8.300317 6.530648 0.118032 H 24.815479 6.904432 4.898916 0.110752 H 24.332386 4.815210 5.648731 0.152973 H 24.245794 1.878721 3.583484 0.152168 H 23.291002 2.474702 4.677507 0.179890 H 24.799527 2.208945 5.014272 0.183440 H 24.888398 3.465372 1.920122 0.120515 H 25.483149 5.595379 1.307990 0.089095 H 22.247339 19.988384 9.280590 0.118033 H 22.773728 20.571209 12.062162 0.110753 H 20.955293 21.331643 13.191536 0.152974 H 20.946178 24.212876 15.334928 0.152168 H 20.397002 22.748578 15.468890 0.179891 H 19.968599 23.637945 14.250208 0.183440 H 23.220361 24.310232 14.616743 0.120515 H 24.949924 23.522169 13.331080 0.089094 H 20.563350 12.495865 15.751699 0.118032 H 18.387153 10.631615 15.374001 0.110752 H 16.336287 11.547295 15.714487 0.152974 H 13.749917 10.064578 17.716475 0.152168 H 13.788656 10.721078 16.291268 0.179890 H 14.312766 11.518351 17.535999 0.183440 H 15.445300 8.417408 18.047659 0.120515 H 17.587315 7.656974 17.733220 0.089094 H 28.434118 11.840680 5.648731 0.118033 H 29.202053 14.517990 4.876589 0.110753 H 28.951392 14.931098 2.656913 0.152973 H 31.442055 16.469071 0.576781 0.152168 H 29.899348 16.680887 0.774003 0.179890 H 30.455360 15.260006 0.411189 0.183440 H 32.663459 16.432233 2.627144 0.120515 H 32.845758 15.850724 4.839377 0.089094 H 17.140682 9.272568 9.280590 0.118033 H 16.372747 9.437022 12.062162 0.110751 H 16.623408 7.481994 13.191536 0.152973 H 14.132745 6.033485 15.334928 0.152168 H 15.675452 6.290033 15.468890 0.179890 H 15.119440 5.474341 14.250208 0.183440 H 12.911341 7.954306 14.616743 0.120515 H 12.729042 9.846184 13.331080 0.089094 H 25.011450 19.016133 6.530648 0.118032 H 27.187647 18.038619 4.898916 0.110752 H 29.238513 18.664859 5.648731 0.152974 H 31.824883 20.058112 3.583484 0.152168 H 31.786144 18.933248 4.677507 0.179890 H 31.262034 20.372548 5.014272 0.183440 H 30.129500 19.821299 1.920122 0.120515 H 27.987485 19.271365 1.307990 0.089094 H 28.974179 10.207982 9.280590 0.118032 H 29.215726 9.460704 12.062162 0.110752 H 30.783499 10.655297 13.191536 0.152974 H 33.283276 9.222575 15.334928 0.152168 H 32.289746 10.430324 15.468890 0.179890 H 33.274161 10.356649 14.250208 0.183440 H 32.230499 7.204396 14.616743 0.120515 H 30.683234 6.100582 13.331080 0.089094 H 16.600621 12.152485 6.530648 0.118033 H 16.359074 14.525883 4.898916 0.110751 H 14.791301 15.988865 5.648731 0.152973 H 12.291524 17.532101 3.583484 0.152168 H 13.285054 18.060984 4.677507 0.179890 H 12.300639 16.887441 5.014272 0.183440 H 13.344301 16.182263 1.920122 0.120515 H 14.891566 14.602190 1.307990 0.089094 H 24.471389 11.560451 15.751699 0.118033 H 27.173975 10.607934 15.374001 0.110753 H 27.406406 8.373992 15.714487 0.152973 H 29.983661 6.875489 17.716475 0.152168 H 29.395746 6.580787 16.291268 0.179891 H 28.443233 6.636044 17.535999 0.183439 H 30.562461 9.167318 18.047659 0.120515 H 30.150009 11.402575 17.733220 0.089094 H 21.103411 18.704328 5.648731 0.118032 H 18.400826 18.030725 4.876589 0.110752 H 18.168394 17.607092 2.656913 0.152973 H 15.591139 18.995082 0.576781 0.152168 H 16.179054 17.553151 0.774003 0.179890 H 17.131567 18.745112 0.411189 0.183440 H 15.012339 20.071269 2.627144 0.120515 H 15.424791 20.519899 4.839377 0.089095 C 18.329273 20.521215 15.339580 0.577282 C 40.224546 21.681996 15.726395 -0.017907 C 39.672180 21.740147 17.003872 -0.134800 C 7.125164 11.407311 0.234992 0.095600 C 29.749862 11.152605 1.572565 -0.195425 C 7.983793 10.555309 2.301170 0.250318 C 7.840916 10.242057 3.751122 -0.528647 C 9.156661 10.283631 1.593590 -0.243676 C 9.251001 10.611223 0.250062 0.083811 C 22.110614 2.826765 7.458893 0.577281 C 33.858658 21.089962 7.511175 -0.017907 C 32.849176 20.130077 7.508942 -0.134800 C 17.787844 2.976221 7.332373 0.095599 C 27.942366 22.156018 7.139431 -0.195425 C 15.608913 3.065947 6.344217 0.250319 C 14.244176 2.508777 6.125227 -0.528646 C 16.029797 4.257777 5.750505 -0.243674 C 17.315917 4.727194 5.966891 0.083810 C 23.464186 7.974567 0.178802 0.577282 C 34.503542 14.111591 17.380082 -0.017907 C 35.513024 13.789525 16.475838 -0.134800 C 4.999556 7.905101 0.361883 0.095600 C 17.632434 14.116459 18.509084 -0.195426 C 7.178487 7.003368 0.775863 0.250318 C 8.543224 6.611178 0.323555 -0.528647 C 6.757603 6.840887 2.097436 -0.243672 C 5.471483 7.201370 2.467878 0.083811 C 27.245527 21.302700 14.234393 0.577281 C 28.137654 22.054320 15.199850 -0.017907 C 28.690020 23.278120 14.828850 -0.134800 C 15.662236 4.023990 10.676586 0.095599 C 15.824938 5.200164 9.990589 -0.195425 C 14.803607 5.688000 9.184584 0.250319 C 14.946484 6.950611 8.405930 -0.528646 C 13.630739 4.930328 9.164304 -0.243673 C 13.536399 3.772836 9.921003 0.083810 C 14.180143 18.907198 7.458893 0.577282 C 35.516214 19.335962 7.511175 -0.017907 C 35.189670 20.690142 7.508942 -0.134799 C 5.077261 2.841632 7.332373 0.095600 C 28.003892 4.192127 7.139431 -0.195426 C 6.244431 4.683779 6.344217 0.250317 C 6.444277 6.144261 6.125227 -0.528647 C 7.066145 3.723368 5.750505 -0.243673 C 6.829612 2.374846 5.966891 0.083811 C 31.394657 13.334711 15.339580 0.577281 C 32.845986 13.526925 15.726395 -0.017907 C 33.172530 13.976213 17.003872 -0.134800 C 17.710139 7.860238 0.234992 0.095599 C 17.570908 8.128495 1.572565 -0.195425 C 16.542969 7.542645 2.301170 0.250319 C 16.343123 7.823006 3.751122 -0.528646 C 15.721255 6.662751 1.593590 -0.243674 C 15.957788 6.417254 0.250062 0.083810 C 27.613316 5.222266 14.234393 0.577282 C 39.211874 23.808319 15.199850 -0.017907 C 39.995533 22.718056 14.828850 -0.134800 C 7.047459 4.158579 10.676586 0.095601 C 19.378405 23.164054 9.990589 -0.195425 C 8.917849 4.070168 9.184584 0.250318 C 9.939864 3.315127 8.405930 -0.528647 C 8.848120 5.464737 9.164304 -0.243676 C 7.892872 6.125184 9.921003 0.083811 C 17.961484 15.161070 0.178802 0.577281 C 29.150326 22.266663 17.380082 -0.017907 C 28.366667 21.553459 16.475838 -0.134800 C 15.739941 11.452174 0.361883 0.095599 C 26.196395 17.140569 18.509084 -0.195425 C 13.869551 10.016031 0.775863 0.250319 C 12.847536 9.030229 0.323555 -0.528647 C 13.939280 10.461767 2.097436 -0.243674 C 14.894528 11.395339 2.467878 0.083810 C 13.503357 12.943969 14.234393 0.577282 C 35.193772 13.340763 15.199850 -0.017908 C 33.857747 13.207227 14.828850 -0.134799 C 11.471405 11.551899 10.676586 0.095600 C 33.158857 11.104716 9.990589 -0.195425 C 10.459644 9.976299 9.184584 0.250318 C 9.294753 9.468729 8.405930 -0.528647 C 11.702241 9.339402 9.164304 -0.243675 C 12.751829 9.836448 9.921003 0.083811 C 26.936530 16.333297 0.178802 0.577280 C 38.889433 22.825148 17.380082 -0.017907 C 38.663609 23.860418 16.475838 -0.134801 C 13.441604 0.377191 0.361883 0.095600 C 24.533371 8.211907 18.509084 -0.195425 C 13.133062 2.715068 0.775863 0.250319 C 12.790340 4.093060 0.323555 -0.528647 C 13.484216 2.431813 2.097436 -0.243675 C 13.815089 1.137758 2.467878 0.083810 C 32.071443 17.734971 7.458893 0.577283 C 33.168428 18.777477 7.511175 -0.017908 C 34.504453 18.383182 7.508942 -0.134799 C 11.315995 13.916615 7.332373 0.095600 C 12.415943 13.120789 7.139431 -0.195425 C 12.327756 11.984742 6.344217 0.250318 C 13.492647 11.081430 6.125227 -0.528646 C 11.085159 11.753322 5.750505 -0.243674 C 10.035571 12.632427 5.966891 0.083811 C 18.638270 5.613009 15.339580 0.577281 C 29.472767 23.994481 15.726395 -0.017907 C 29.698591 23.487042 17.003872 -0.134800 C 9.345796 0.466917 0.234992 0.095599 C 21.041429 20.187834 1.572565 -0.195426 C 9.654338 1.636514 2.301170 0.250318 C 9.997060 1.669404 3.751122 -0.528646 C 9.303184 2.788086 1.593590 -0.243672 C 8.972311 2.705990 0.250062 0.083810 C 18.638270 7.543303 7.917713 0.577281 C 18.079067 8.896298 7.530897 -0.017907 C 18.304891 9.403737 6.253421 -0.134801 C 20.739496 6.111238 4.416467 0.095600 C 21.041429 6.124789 3.078893 -0.195425 C 21.048038 4.941642 2.350289 0.250319 C 21.390760 4.908751 0.900336 -0.528647 C 20.696884 3.790070 3.057869 -0.243675 C 20.366011 3.872166 4.401396 0.083810 C 20.677743 15.155808 15.798400 0.577282 C 21.774728 14.113302 15.746117 -0.017907 C 23.110753 14.507596 15.748350 -0.134799 C 22.709695 18.974164 15.924919 0.095600 C 23.809643 19.769989 16.117862 -0.195425 C 23.721456 20.906037 16.913075 0.250318 C 24.886347 21.809349 17.132066 -0.528646 C 22.478859 21.137456 17.506787 -0.243674 C 21.429271 20.258352 17.290402 0.083811 C 26.936530 9.979325 4.472656 0.577281 C 27.495733 10.065631 5.877211 -0.017907 C 27.269909 9.030361 6.781454 -0.134799 C 24.835304 6.200964 4.289575 0.095599 C 24.533371 4.944405 4.748209 -0.195426 C 24.526762 3.863088 3.875595 0.250318 C 24.184040 2.485096 4.327903 -0.528647 C 24.877916 4.146343 2.554023 -0.243672 C 25.208789 5.440398 2.183581 0.083811 C 24.897057 19.946810 9.022899 0.577281 C 23.800072 19.550016 8.057442 -0.017907 C 22.464047 19.683552 8.428443 -0.134800 C 22.865105 21.338879 12.580707 0.095599 C 21.765157 21.786062 13.266704 -0.195424 C 21.853344 22.914479 14.072709 0.250319 C 20.688453 23.422050 14.851363 -0.528646 C 23.095941 23.551376 14.092989 -0.243674 C 24.145529 23.054331 13.336290 0.083810 C 22.110614 10.329547 15.798400 0.577281 C 22.464958 11.800817 15.746117 -0.017907 C 21.455476 12.760701 15.748350 -0.134800 C 17.787844 10.180091 15.924919 0.095599 C 16.548666 10.734761 16.117862 -0.195425 C 15.608913 10.090365 16.913075 0.250318 C 14.244176 10.647535 17.132066 -0.528646 C 16.029797 8.898535 17.506787 -0.243672 C 17.315917 8.429117 17.290402 0.083810 C 29.722973 12.369564 7.917713 0.577283 C 28.830846 11.208783 7.530897 -0.017908 C 28.278480 11.150632 6.253421 -0.134799 C 29.912564 14.905311 4.416467 0.095600 C 29.749862 15.160018 3.078893 -0.195426 C 30.771193 15.757314 2.350289 0.250318 C 30.628316 16.070566 0.900336 -0.528646 C 31.944061 16.028992 3.057869 -0.243674 C 32.038401 15.701400 4.401396 0.083812 C 15.851827 11.588079 9.022899 0.577282 C 16.743954 10.836459 8.057442 -0.017907 C 17.296320 9.612659 8.428443 -0.134800 C 15.662236 9.132322 12.580707 0.095601 C 15.824938 7.956148 13.266704 -0.195425 C 14.803607 7.468312 14.072709 0.250317 C 14.946484 6.205701 14.851363 -0.528647 C 13.630739 8.225984 14.092989 -0.243676 C 13.536399 9.383476 13.336290 0.083811 C 23.464186 18.338056 4.472656 0.577281 C 23.109842 18.779187 5.877211 -0.017907 C 24.119324 19.101254 6.781454 -0.134799 C 27.786956 18.407522 4.289575 0.095599 C 29.026134 18.774319 4.748209 -0.195424 C 29.965887 19.309255 3.875595 0.250319 C 31.330624 19.701445 4.327903 -0.528646 C 29.545003 19.471736 2.554023 -0.243674 C 28.258883 19.111253 2.183581 0.083810 C 27.613316 7.934045 9.022899 0.577282 C 27.818174 9.082460 8.057442 -0.017907 C 28.601833 10.172723 8.428443 -0.134799 C 29.834859 8.997733 12.580707 0.095600 C 30.772105 9.726724 13.266704 -0.195425 C 31.705249 9.086144 14.072709 0.250318 C 32.727264 9.841184 14.851363 -0.528647 C 31.635520 7.691575 14.092989 -0.243674 C 30.680272 7.031128 13.336290 0.083811 C 17.961484 11.151553 4.472656 0.577281 C 17.756626 10.624116 5.877211 -0.017907 C 16.972967 11.337320 6.781454 -0.134800 C 15.739941 14.860448 4.289575 0.095600 C 14.802695 15.750210 4.748209 -0.195424 C 13.869551 16.296591 3.875595 0.250319 C 12.847536 17.282394 4.327903 -0.528647 C 13.939280 15.850856 2.554023 -0.243675 C 14.894528 14.917284 2.183581 0.083810 C 25.573843 13.983580 15.798400 0.577282 C 24.122514 13.554816 15.746117 -0.017907 C 23.795970 12.200637 15.748350 -0.134800 C 27.864661 10.314680 15.924919 0.095599 C 28.003892 8.964185 16.117862 -0.195425 C 29.031831 8.472533 16.913075 0.250319 C 29.231677 7.012051 17.132066 -0.528646 C 29.853545 9.432944 17.506787 -0.243674 C 29.617012 10.781466 17.290402 0.083810 C 20.000957 19.556068 7.917713 0.577282 C 21.452286 19.363854 7.530897 -0.017907 C 21.778830 18.914566 6.253421 -0.134799 C 17.710139 18.452385 4.416467 0.095600 C 17.570908 18.184127 3.078893 -0.195426 C 16.542969 18.769978 2.350289 0.250317 C 16.343123 18.489617 0.900336 -0.528647 C 15.721255 19.649872 3.057869 -0.243673 C 15.957788 19.895369 4.401396 0.083811 N 19.634535 17.710237 18.157247 -0.205069 N 18.187080 4.126082 6.779036 -0.205061 N 27.387720 7.766697 1.630429 -0.205064 N 25.940265 23.022229 10.644956 -0.205058 N 17.267152 21.655420 6.779036 -0.205071 N 28.307648 13.609810 18.157247 -0.205058 N 29.755103 5.492892 10.644956 -0.205068 N 15.819697 11.867124 1.630429 -0.205061 N 12.666832 10.953813 10.644956 -0.205073 N 25.154783 19.835113 1.630429 -0.205053 N 32.907968 13.687432 6.779036 -0.205072 N 20.420017 8.148888 18.157247 -0.205060 N 20.420017 5.007424 5.100045 -0.205062 N 21.514268 19.203347 16.478257 -0.205068 N 25.154783 6.477510 3.021029 -0.205064 N 24.060532 21.936965 12.612337 -0.205058 N 18.187080 9.030229 16.478257 -0.205060 N 31.028235 15.180541 5.100045 -0.205072 N 14.546565 9.868549 12.612337 -0.205074 N 27.387720 18.545926 3.021029 -0.205052 N 29.755103 7.663420 12.612337 -0.205067 N 15.819697 14.445498 3.021029 -0.205062 N 28.660852 11.235359 16.478257 -0.205058 N 16.913948 19.280969 5.100045 -0.205071 O 18.623003 19.700392 16.239172 -0.581603 O 18.741269 20.472799 14.153272 -0.586415 O 20.902198 3.119493 7.306139 -0.581594 O 23.051278 3.656139 7.540758 -0.586411 O 24.672602 7.928125 0.505707 -0.581596 O 22.523522 8.328208 0.933455 -0.586415 O 26.951797 21.877236 13.160651 -0.581589 O 26.833531 20.168099 14.584183 -0.586412 O 15.037861 19.807353 7.306139 -0.581604 O 14.428070 17.677873 7.540758 -0.586417 O 30.536939 13.490745 16.239172 -0.581589 O 31.146730 13.002120 14.153272 -0.586413 O 28.257743 5.189376 13.160651 -0.581602 O 26.836721 6.146366 14.584183 -0.586415 O 17.317057 14.137772 0.505707 -0.581594 O 18.738079 15.798888 0.933455 -0.586411 O 13.152659 12.402323 13.160651 -0.581607 O 14.691948 13.154470 14.584183 -0.586416 O 26.372542 17.403037 0.505707 -0.581586 O 27.100599 15.341838 0.933455 -0.586410 O 32.422141 16.542088 7.306139 -0.581605 O 30.882852 18.134923 7.540758 -0.586419 O 19.202258 6.277797 16.239172 -0.581591 O 18.474201 5.994016 14.153272 -0.586412 O 19.202258 6.878514 7.018121 -0.581595 O 18.474201 7.162296 9.104021 -0.586412 O 21.028441 16.348691 15.951154 -0.581602 O 19.489152 14.755856 15.716534 -0.586414 O 26.372542 8.909586 4.145752 -0.581597 O 27.100599 10.970785 3.718004 -0.586414 O 24.546359 20.488455 10.096642 -0.581589 O 26.085648 19.736309 8.673110 -0.586413 O 20.902198 10.036819 15.951154 -0.581591 O 23.051278 9.500173 15.716534 -0.586412 O 30.016703 13.190386 7.018121 -0.581605 O 30.134969 12.417979 9.104021 -0.586418 O 15.558097 11.013543 10.096642 -0.581609 O 15.439831 12.722679 8.673110 -0.586418 O 24.672602 18.384498 4.145752 -0.581585 O 22.523522 17.984415 3.718004 -0.586407 O 28.257743 7.966936 10.096642 -0.581601 O 26.836721 7.009946 8.673110 -0.586414 O 17.317057 12.174851 4.145752 -0.581595 O 18.738079 10.513735 3.718004 -0.586413 O 26.431561 13.083426 15.951154 -0.581589 O 25.821770 15.212906 15.716534 -0.586413 O 19.143239 19.400034 7.018121 -0.581604 O 19.753030 19.888659 9.104021 -0.586417 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 Ni 19.838710 18.032041 16.116373 0.759328 115.736852 0.23184082E+04 0.76909755E+05 18.108284 14.684346 0.387182 1.988943 0.995109 47.343671 126.903226 0.529376 0.348779 -1.198027 -0.098327 -0.056769 -0.160560 0.196648 0.015162 -0.008352 0.033155 0.124918 0.101918 -0.090509 0.040583 0.049926 22.833843 15.686067 -3.705228 1.022157 36.381853 -5.214349 16.433608 1.788085 2 Ni 20.039240 4.991505 7.140919 0.759288 115.739089 0.23184670E+04 0.76912260E+05 18.108589 14.684602 0.387127 1.988924 0.995109 47.343923 126.904714 0.529367 0.348783 -1.198023 0.098331 0.056771 0.160568 0.196657 0.061680 0.024541 -0.023810 -0.036192 0.101932 -0.090518 0.040591 0.049927 22.834216 27.999575 -10.814309 -4.004761 24.069179 3.492450 16.433894 1.788064 3 Ni 25.535560 8.396358 2.325729 0.759305 115.732969 0.23183372E+04 0.76906722E+05 18.107775 14.684053 0.387152 1.988932 0.995109 47.343406 126.901462 0.529385 0.348776 -1.198031 -0.098329 0.170311 -0.000001 0.196658 -0.043708 -0.049972 -0.028851 -0.050467 0.059166 -0.090529 0.040608 0.049922 22.832990 27.998054 7.379960 8.860160 19.476413 5.115415 21.024504 1.788069 4 Ni 25.736090 21.205343 11.628646 0.759271 115.735300 0.23184034E+04 0.76909522E+05 18.108075 14.684323 0.387098 1.988913 0.995109 47.343743 126.903160 0.529377 0.348779 -1.198028 0.098330 -0.170313 -0.000000 0.196660 0.002813 -0.017086 -0.009865 0.003248 -0.263079 -0.090521 0.040598 0.049923 22.833302 15.685799 0.271292 3.833541 15.372546 2.213288 37.441562 1.788053 5 Ni 17.090550 19.618692 7.140919 0.759341 115.730479 0.23182736E+04 0.76904018E+05 18.107445 14.683785 0.387201 1.988950 0.995109 47.343109 126.899813 0.529394 0.348773 -1.198035 -0.000000 -0.113536 0.160565 0.196651 -0.046516 -0.032892 -0.009356 -0.088730 0.101959 -0.090524 0.040602 0.049922 22.832575 34.414397 7.108441 5.026422 17.650451 1.721896 16.432877 1.788094 6 Ni 28.484250 13.272087 16.116373 0.759271 115.735397 0.23184049E+04 0.76909580E+05 18.108081 14.684324 0.387101 1.988914 0.995109 47.343772 126.903236 0.529377 0.348779 -1.198028 -0.000000 0.113542 -0.160572 0.196660 0.046511 0.032888 -0.009349 -0.088743 0.101958 -0.090522 0.040597 0.049925 22.833318 34.415311 -7.108755 -5.026648 17.651123 1.721949 16.433518 1.788052 7 Ni 28.283721 6.578156 11.628646 0.759323 115.737200 0.23184167E+04 0.76910118E+05 18.108329 14.684382 0.387176 1.988941 0.995109 47.343715 126.903454 0.529375 0.348780 -1.198026 -0.196648 -0.000002 -0.000003 0.196648 0.000003 0.000004 0.019719 -0.006516 -0.263048 -0.090508 0.040583 0.049925 22.833902 15.216027 0.000018 -0.000043 15.842770 -4.427140 37.442909 1.788083 8 Ni 17.291079 13.156311 2.325729 0.759290 115.739043 0.23184654E+04 0.76912196E+05 18.108584 14.684597 0.387128 1.988924 0.995109 47.343911 126.904674 0.529367 0.348782 -1.198023 0.196657 0.000004 0.000002 0.196657 0.000004 0.000002 0.057702 0.100905 0.059177 -0.090517 0.040590 0.049927 22.834210 15.216244 -0.000031 0.000031 32.260718 -10.231716 21.025669 1.788063 9 Ni 14.342390 11.685436 11.628646 0.759353 115.735479 0.23183723E+04 0.76908228E+05 18.108097 14.684191 0.387217 1.988955 0.995109 47.343514 126.902303 0.529381 0.348777 -1.198029 0.098324 0.170295 0.000002 0.196642 -0.002823 0.017077 -0.009854 0.003267 -0.263036 -0.090504 0.040578 0.049925 22.833616 15.685915 -0.271380 -3.834018 15.372501 2.213518 37.442432 1.788100 10 Ni 25.535560 17.916265 2.325729 0.759244 115.742501 0.23185535E+04 0.76915935E+05 18.109032 14.684959 0.387067 1.988902 0.995109 47.344356 126.907014 0.529355 0.348786 -1.198018 -0.098335 -0.170315 -0.000001 0.196665 0.043700 0.049974 -0.028851 -0.050448 0.059164 -0.090522 0.040597 0.049925 22.834778 28.000304 -7.380704 -8.861129 19.477885 5.116011 21.026144 1.788027 11 Ni 31.232410 14.858738 7.140919 0.759344 115.731097 0.23182929E+04 0.76904815E+05 18.107500 14.683842 0.387201 1.988948 0.995109 47.343275 126.900366 0.529393 0.348773 -1.198035 -0.098321 0.056765 0.160558 0.196643 -0.015161 0.008352 0.033152 0.124915 0.101931 -0.090507 0.040583 0.049924 22.832604 15.685343 3.704686 -1.022042 36.379488 -5.213986 16.432981 1.788097 12 Ni 20.039240 8.164807 16.116373 0.759280 115.734027 0.23183674E+04 0.76908013E+05 18.107932 14.684194 0.387114 1.988920 0.995109 47.343500 126.902169 0.529380 0.348778 -1.198029 0.098333 -0.056773 -0.160577 0.196666 -0.061689 -0.024552 -0.023806 -0.036195 0.101989 -0.090537 0.040615 0.049922 22.833166 27.998279 10.813479 4.004543 24.067885 3.492167 16.433335 1.788057 13 H 39.827818 21.050098 17.608561 0.118033 1.174865 0.86699978E+01 0.86857021E+02 1.825766 1.709360 -1.380197 2.222882 0.994251 3.690200 10.441080 0.483772 1.263803 -0.711045 0.000513 -0.030896 0.021887 0.037867 -0.000846 0.002692 -0.008459 -0.015283 -0.000486 -0.008792 -0.004547 0.013338 1.900795 1.570450 -0.263531 0.064045 2.193474 -0.418379 1.938461 -0.000000 14 H 40.595753 18.372789 18.380703 0.110751 1.139065 0.81070957E+01 0.78969371E+02 1.743571 1.621992 -0.855184 2.483320 0.999293 3.241311 8.715669 0.516713 1.216924 -0.725948 -0.042220 0.021859 -0.020451 0.051755 -0.012008 0.002092 -0.000863 0.029815 -0.002700 -0.018693 -0.001146 0.019838 1.801181 1.876822 -0.325275 0.350994 1.780478 -0.378340 1.746243 0.000714 15 H 28.951392 11.381525 1.994545 0.152973 0.948691 0.68318184E+01 0.64902770E+02 1.639359 1.565230 -0.995998 2.432444 0.998729 3.322403 9.349803 0.479433 1.344781 -0.695573 -0.032165 0.010721 0.016465 0.037691 -0.014640 0.001911 -0.003537 0.010291 0.017919 -0.018636 0.004495 0.014141 1.649061 1.895498 -0.085139 -0.361203 1.434960 -0.002668 1.616724 0.000351 16 H 8.654655 9.843552 4.074678 0.152168 1.012669 0.76289085E+01 0.73051774E+02 1.599107 1.561063 -0.785464 2.507552 0.999925 3.149623 8.345138 0.533984 1.197870 -0.730202 0.008052 -0.002330 -0.000422 0.008393 -0.002009 -0.002127 -0.000585 0.005250 0.009648 -0.005109 0.000561 0.004548 1.593348 1.814717 -0.154248 0.262011 1.417276 -0.103742 1.548052 0.000046 17 H 7.111948 9.631736 3.877456 0.179890 0.888779 0.64267550E+01 0.60582894E+02 1.620629 1.551848 -1.110835 2.382161 0.997038 3.383871 9.721937 0.462392 1.405199 -0.682816 -0.015963 -0.005667 -0.000710 0.016954 0.005316 0.002706 -0.004223 0.005433 -0.006254 -0.008718 0.001705 0.007014 1.665548 1.831631 0.526531 -0.131040 1.754807 -0.097369 1.410206 -0.000239 18 H 30.455360 11.052617 4.240270 0.183440 0.807365 0.57219197E+01 0.52344703E+02 1.517637 1.463526 -0.868691 2.501694 0.998977 3.230099 9.113523 0.476963 1.403751 -0.683644 -0.006958 0.015590 0.005694 0.017996 -0.002886 0.002066 0.003110 -0.009155 -0.005016 -0.006453 -0.000528 0.006981 1.531949 1.266857 -0.012788 -0.048100 1.752238 0.365212 1.576751 -0.000206 19 H 9.876059 9.880390 2.024315 0.120515 1.083174 0.81521036E+01 0.79830486E+02 1.695311 1.636193 -0.972424 2.414993 0.998874 3.374517 9.215365 0.507898 1.231490 -0.720956 0.021399 -0.014405 0.013464 0.029099 -0.006819 -0.001885 -0.006576 0.015009 0.018308 -0.015356 0.006849 0.008507 1.689461 1.951694 -0.259515 0.228920 1.502492 -0.145488 1.614196 0.000477 20 H 21.452058 17.040055 18.417915 0.089094 1.080585 0.78640575E+01 0.77664899E+02 1.797063 1.681671 -1.208600 2.296081 0.995222 3.805617 11.049457 0.459898 1.348549 -0.692572 0.039805 -0.007510 -0.021142 0.045692 -0.004006 -0.003936 -0.004421 0.025225 -0.002065 -0.014701 0.000391 0.014310 1.834657 2.247224 -0.168829 -0.442115 1.532812 0.030572 1.723934 0.000463 21 H 31.957050 20.394914 7.505593 0.118032 1.174825 0.86695867E+01 0.86851246E+02 1.825664 1.709271 -1.380204 2.222878 0.994251 3.690127 10.440528 0.483809 1.263731 -0.711061 -0.035708 0.010575 0.006851 0.037866 -0.006888 -0.001581 0.002494 0.015696 -0.015548 -0.008792 -0.004544 0.013336 1.900682 2.417760 -0.330027 0.017003 1.834055 0.008280 1.450232 -0.000000 22 H 29.780853 22.259163 7.883292 0.110752 1.139007 0.81065677E+01 0.78962595E+02 1.743479 1.621913 -0.855166 2.483329 0.999293 3.241219 8.715206 0.516740 1.216885 -0.725957 0.029319 -0.029307 0.030986 0.051756 -0.000005 0.010580 -0.015173 -0.010661 -0.004345 -0.018693 -0.001146 0.019839 1.801081 2.114225 -0.389999 0.305177 1.626439 -0.239908 1.662578 0.000714 23 H 27.729987 21.343484 7.542805 0.152974 0.948687 0.68317822E+01 0.64902359E+02 1.639358 1.565229 -0.995982 2.432452 0.998729 3.322392 9.349777 0.479432 1.344785 -0.695572 -0.007254 -0.033480 0.015720 0.037691 -0.001315 0.011333 -0.007823 -0.001834 -0.033131 -0.018634 0.004494 0.014141 1.649060 1.558648 0.211128 -0.151710 1.889343 -0.282410 1.499188 0.000351 24 H 13.749917 3.091733 5.540817 0.152168 1.012682 0.76290259E+01 0.73053120E+02 1.599114 1.561070 -0.785470 2.507549 0.999925 3.149640 8.345174 0.533986 1.197862 -0.730204 -0.001001 0.006401 -0.005336 0.008393 0.003041 0.001444 -0.002521 -0.000225 -0.008378 -0.005109 0.000561 0.004548 1.593355 1.602274 -0.152830 0.263016 1.489737 -0.204472 1.688053 0.000045 25 H 13.788656 2.435233 6.966024 0.179890 0.888798 0.64269222E+01 0.60584748E+02 1.620637 1.551855 -1.110843 2.382157 0.997038 3.383906 9.721999 0.462397 1.405175 -0.682820 -0.002692 -0.005104 0.015942 0.016954 -0.000811 -0.001626 -0.002535 0.010206 0.018424 -0.008718 0.001704 0.007015 1.665556 1.616880 0.078146 -0.448100 1.308647 -0.015555 2.071142 -0.000239 26 H 25.706466 21.372428 5.721294 0.183440 0.807373 0.57219892E+01 0.52345444E+02 1.517640 1.463528 -0.868690 2.501694 0.998977 3.230113 9.113541 0.476967 1.403739 -0.683647 0.004352 -0.017094 -0.003566 0.017996 -0.003817 0.001408 0.004197 -0.006082 -0.004789 -0.006453 -0.000528 0.006981 1.531952 1.290922 0.050264 -0.003516 1.817031 0.350817 1.487904 -0.000206 27 H 15.445300 4.738903 5.209634 0.120515 1.083175 0.81521101E+01 0.79830514E+02 1.695308 1.636190 -0.972421 2.414995 0.998874 3.374510 9.215324 0.507900 1.231484 -0.720958 -0.019310 0.015611 -0.015170 0.029098 0.003237 0.005226 -0.009598 0.006459 -0.021120 -0.015355 0.006849 0.008506 1.689457 1.714125 -0.191021 0.277352 1.660766 -0.285440 1.693479 0.000477 28 H 17.587315 5.499338 5.524072 0.089094 1.080587 0.78640805E+01 0.77665174E+02 1.797064 1.681673 -1.208603 2.296079 0.995222 3.805621 11.049468 0.459898 1.348548 -0.692573 0.012926 0.037954 -0.021913 0.045692 0.003774 0.001565 -0.013885 -0.001542 -0.002342 -0.014700 0.000390 0.014311 1.834659 1.631405 0.234025 -0.157257 2.203262 -0.424192 1.669310 0.000463 29 H 36.405150 13.874646 16.726645 0.118032 1.174536 0.86670593E+01 0.86820530E+02 1.825422 1.709063 -1.380213 2.222873 0.994251 3.690146 10.440623 0.483815 1.263792 -0.711044 0.035708 0.009984 0.007687 0.037866 0.003786 0.005967 0.001917 0.014062 -0.020447 -0.008792 -0.004544 0.013335 1.900420 2.417380 0.093957 0.316747 1.497914 0.127034 1.785965 -0.000000 30 H 38.581347 14.852160 18.358376 0.110752 1.139021 0.81066996E+01 0.78964274E+02 1.743500 1.621932 -0.855174 2.483325 0.999293 3.241239 8.715308 0.516734 1.216893 -0.725955 -0.029319 0.019446 -0.037959 0.051756 -0.009975 0.003531 -0.009443 0.005545 0.044270 -0.018693 -0.001144 0.019837 1.801102 2.114252 -0.157726 0.469426 1.507788 -0.197956 1.781266 0.000714 31 H 17.844813 14.225920 17.608561 0.152973 0.948692 0.68318356E+01 0.64903043E+02 1.639369 1.565239 -0.995991 2.432448 0.998729 3.322410 9.349863 0.479428 1.344792 -0.695571 0.007254 0.003661 -0.036805 0.037692 -0.010247 0.005017 -0.000590 0.018624 0.028244 -0.018636 0.004495 0.014140 1.649070 1.558658 0.072659 -0.249626 1.365042 -0.097040 2.023511 0.000351 32 H 9.037483 6.254510 1.067975 0.152167 1.012691 0.76291083E+01 0.73054102E+02 1.599124 1.561078 -0.785472 2.507547 0.999925 3.149647 8.345202 0.533984 1.197862 -0.730204 0.001001 -0.002896 0.007813 0.008393 -0.002375 -0.002386 -0.000609 0.005183 0.007845 -0.005109 0.000560 0.004548 1.593365 1.602285 -0.197033 0.231765 1.537507 -0.221361 1.640302 0.000046 33 H 8.998744 7.379375 -0.026048 0.179890 0.888792 0.64268613E+01 0.60584014E+02 1.620628 1.551847 -1.110829 2.382165 0.997038 3.383889 9.721929 0.462399 1.405173 -0.682820 0.002692 0.013329 -0.010126 0.016954 0.001803 0.000222 -0.006471 -0.000925 -0.014969 -0.008718 0.001704 0.007014 1.665547 1.616870 0.396421 -0.223040 1.976634 -0.251725 1.403137 -0.000239 34 H 19.868334 12.518231 18.243020 0.183440 0.807373 0.57219842E+01 0.52345388E+02 1.517639 1.463528 -0.868692 2.501693 0.998977 3.230111 9.113535 0.476967 1.403739 -0.683646 -0.004352 -0.009060 -0.014928 0.017996 -0.000056 0.004068 0.004972 -0.003888 0.001792 -0.006452 -0.000528 0.006980 1.531952 1.290922 -0.013439 -0.048560 1.744975 0.376292 1.559958 -0.000206 35 H 7.342100 6.491324 2.731336 0.120515 1.083151 0.81518096E+01 0.79826256E+02 1.695228 1.636116 -0.972420 2.414995 0.998874 3.374431 9.214814 0.507936 1.231418 -0.720972 0.019310 -0.009099 0.019775 0.029098 -0.006005 -0.001311 -0.005162 0.019005 0.016524 -0.015353 0.006848 0.008505 1.689377 1.714043 -0.197802 0.272529 1.510367 -0.232273 1.843720 0.000477 36 H 27.987485 7.041258 3.343468 0.089094 1.080592 0.78640997E+01 0.77665206E+02 1.797051 1.681659 -1.208603 2.296079 0.995222 3.805595 11.049286 0.459908 1.348522 -0.692578 -0.012926 -0.008009 0.043087 0.045692 -0.002735 -0.003037 -0.010188 0.008908 0.029015 -0.014700 0.000390 0.014310 1.834645 1.631390 0.070256 -0.273057 1.462005 -0.162123 2.410538 0.000463 37 H 28.534382 23.618210 13.976703 0.118033 1.174819 0.86695154E+01 0.86850126E+02 1.825638 1.709247 -1.380201 2.222879 0.994251 3.690093 10.440318 0.483820 1.263707 -0.711066 -0.000512 0.010336 -0.036425 0.037866 -0.002259 0.001692 -0.004100 -0.002956 0.036487 -0.008793 -0.004543 0.013336 1.900654 1.570345 0.027454 0.269773 1.703711 -0.245242 2.427907 -0.000000 38 H 27.766447 23.453756 11.195130 0.110753 1.138958 0.81061132E+01 0.78956743E+02 1.743399 1.621845 -0.855162 2.483331 0.999293 3.241131 8.714776 0.516764 1.216850 -0.725965 0.042222 -0.011998 0.027425 0.051757 0.002026 0.012018 -0.004933 0.018305 -0.037236 -0.018695 -0.001144 0.019839 1.800995 1.876628 -0.222462 0.423600 1.512106 -0.283457 2.014251 0.000714 39 H 16.623408 5.674317 10.065756 0.152973 0.948680 0.68317159E+01 0.64901533E+02 1.639348 1.565219 -0.995996 2.432445 0.998729 3.322369 9.349679 0.479435 1.344781 -0.695573 0.032165 0.019097 0.004619 0.037692 0.003077 0.014440 -0.007184 -0.000023 -0.013029 -0.018635 0.004494 0.014141 1.649049 1.895486 0.368921 -0.040131 1.594839 -0.059196 1.456822 0.000351 40 H 14.132745 7.122827 7.922364 0.152168 1.012670 0.76289162E+01 0.73051830E+02 1.599105 1.561061 -0.785463 2.507552 0.999925 3.149618 8.345111 0.533985 1.197867 -0.730203 -0.008052 -0.001174 -0.002057 0.008393 0.002674 0.001185 -0.002796 -0.001004 -0.009113 -0.005109 0.000561 0.004548 1.593345 1.814715 -0.195609 0.232763 1.468312 -0.121786 1.497009 0.000046 41 H 15.675452 6.866279 7.788402 0.179890 0.888790 0.64268468E+01 0.60583829E+02 1.620624 1.551844 -1.110833 2.382163 0.997038 3.383883 9.721900 0.462400 1.405171 -0.682821 0.015963 -0.002558 -0.005107 0.016954 -0.004324 -0.004110 -0.003155 0.008452 0.002803 -0.008719 0.001705 0.007014 1.665542 1.831626 -0.051965 -0.540096 1.387290 0.032567 1.777711 -0.000239 42 H 15.119440 7.681970 9.007084 0.183440 0.807361 0.57218901E+01 0.52344370E+02 1.517633 1.463523 -0.868689 2.501695 0.998977 3.230092 9.113501 0.476963 1.403753 -0.683644 0.006958 0.010565 0.012800 0.017997 -0.000987 0.003410 0.004646 -0.004812 0.008016 -0.006453 -0.000528 0.006981 1.531946 1.266855 0.049614 -0.003976 1.825796 0.339205 1.503186 -0.000206 43 H 12.911341 5.202006 8.640549 0.120515 1.083177 0.81521364E+01 0.79830887E+02 1.695315 1.636197 -0.972427 2.414991 0.998874 3.374516 9.215366 0.507897 1.231490 -0.720956 -0.021399 0.007893 -0.018069 0.029098 0.004049 0.005800 -0.010350 0.004334 -0.013713 -0.015355 0.006849 0.008507 1.689463 1.951698 -0.129323 0.320980 1.510341 -0.148263 1.606351 0.000477 44 H 24.122742 23.044595 9.926212 0.089094 1.080587 0.78640860E+01 0.77665307E+02 1.797072 1.681679 -1.208610 2.296075 0.995222 3.805624 11.049512 0.459894 1.348556 -0.692571 -0.039805 -0.022435 -0.000033 0.045692 0.005046 0.002465 -0.007078 0.017710 -0.024609 -0.014701 0.000391 0.014310 1.834666 2.247235 0.473111 0.011800 1.721924 -0.036286 1.534839 0.000463 45 H 35.865089 21.330328 7.505593 0.118032 1.174536 0.86670640E+01 0.86820593E+02 1.825423 1.709064 -1.380212 2.222874 0.994251 3.690145 10.440623 0.483815 1.263793 -0.711044 0.027013 0.025636 0.006850 0.037866 0.010240 0.002950 0.000121 0.004083 -0.015548 -0.008792 -0.004544 0.013335 1.900421 2.265447 0.417671 -0.001329 1.985742 -0.018860 1.450074 -0.000000 46 H 38.567675 22.282845 7.883292 0.110752 1.139022 0.81067105E+01 0.78964420E+02 1.743502 1.621934 -0.855174 2.483325 0.999293 3.241242 8.715323 0.516733 1.216894 -0.725955 -0.040040 -0.010738 0.030987 0.051756 -0.004613 -0.018430 -0.001578 0.005337 -0.004345 -0.018693 -0.001144 0.019837 1.801104 2.086161 0.406224 -0.360361 1.654552 -0.144339 1.662600 0.000714 47 H 27.406406 4.782319 7.542805 0.152973 0.948693 0.68318441E+01 0.64903141E+02 1.639369 1.565239 -0.995992 2.432447 0.998729 3.322413 9.349872 0.479428 1.344791 -0.695571 -0.025367 0.023022 0.015720 0.037691 -0.000138 -0.012442 -0.005903 0.003193 -0.033134 -0.018636 0.004495 0.014140 1.649071 1.623837 -0.248761 -0.168720 1.824176 0.272593 1.499199 0.000351 48 H 7.196261 6.280823 5.540817 0.152167 1.012690 0.76291015E+01 0.73054025E+02 1.599123 1.561078 -0.785471 2.507548 0.999925 3.149646 8.345200 0.533984 1.197863 -0.730204 0.006044 -0.002334 -0.005335 0.008393 -0.001618 -0.002905 0.000009 -0.005155 -0.008378 -0.005109 0.000561 0.004548 1.593364 1.650237 0.125147 -0.308590 1.441793 -0.125544 1.688063 0.000046 49 H 6.608346 6.575525 6.966024 0.179890 0.888792 0.64268636E+01 0.60584042E+02 1.620629 1.551847 -1.110831 2.382164 0.997038 3.383890 9.721933 0.462399 1.405174 -0.682820 -0.003074 0.004884 0.015942 0.016954 0.004825 -0.001383 0.002676 -0.003699 0.018424 -0.008718 0.001704 0.007014 1.665547 1.318022 0.094396 0.210578 1.607488 0.395840 2.071131 -0.000239 50 H 28.443233 6.520268 5.721294 0.183440 0.807372 0.57219798E+01 0.52345332E+02 1.517638 1.463527 -0.868691 2.501694 0.998977 3.230109 9.113525 0.476967 1.403738 -0.683647 -0.016980 0.004778 -0.003566 0.017996 -0.000725 0.002930 -0.003318 0.009651 -0.004788 -0.006452 -0.000528 0.006980 1.531950 1.641973 -0.252942 0.305574 1.465976 -0.172364 1.487902 -0.000206 51 H 7.775061 3.988994 5.209634 0.120515 1.083152 0.81518158E+01 0.79826331E+02 1.695228 1.636117 -0.972421 2.414994 0.998874 3.374432 9.214817 0.507936 1.231418 -0.720973 0.023174 0.008918 -0.015170 0.029098 0.001178 -0.010924 0.000274 -0.008837 -0.021116 -0.015353 0.006848 0.008505 1.689377 1.839446 0.118607 -0.385847 1.535287 -0.097467 1.693399 0.000477 52 H 18.756309 21.488203 5.524072 0.089095 1.080591 0.78640872E+01 0.77665058E+02 1.797049 1.681658 -1.208602 2.296080 0.995222 3.805592 11.049278 0.459907 1.348523 -0.692578 0.026406 -0.030171 -0.021913 0.045692 -0.002555 -0.012806 0.005585 -0.005767 -0.002338 -0.014699 0.000390 0.014310 1.834643 1.857611 -0.364631 -0.288732 1.977021 0.348284 1.669298 0.000463 53 H 32.497111 14.186451 17.608561 0.118033 1.174819 0.86695152E+01 0.86850110E+02 1.825636 1.709246 -1.380201 2.222879 0.994251 3.690093 10.440312 0.483821 1.263705 -0.711066 -0.027013 0.015005 0.021887 0.037866 -0.006196 -0.008671 0.001896 0.009100 -0.000490 -0.008793 -0.004543 0.013336 1.900652 2.265750 -0.137998 -0.394310 1.497888 0.153708 1.938319 -0.000000 54 H 29.794526 14.860054 18.380703 0.110753 1.138957 0.81061068E+01 0.78956662E+02 1.743398 1.621844 -0.855160 2.483332 0.999293 3.241128 8.714766 0.516764 1.216851 -0.725965 0.040040 0.025636 -0.020453 0.051757 0.018915 -0.001795 -0.001384 0.005885 -0.002693 -0.018695 -0.001144 0.019839 1.800994 2.086026 0.204324 -0.503065 1.570895 -0.114784 1.746062 0.000714 55 H 18.168394 8.705531 1.994545 0.152974 0.948681 0.68317203E+01 0.64901579E+02 1.639347 1.565219 -0.995996 2.432445 0.998729 3.322369 9.349677 0.479435 1.344780 -0.695573 0.025367 0.022496 0.016465 0.037692 0.011777 -0.004019 0.000112 0.020210 0.017919 -0.018635 0.004494 0.014141 1.649049 1.623816 0.241987 0.178290 1.706620 0.314141 1.616710 0.000351 56 H 15.591139 7.317540 4.074678 0.152168 1.012670 0.76289119E+01 0.73051779E+02 1.599104 1.561061 -0.785463 2.507552 0.999925 3.149618 8.345110 0.533986 1.197866 -0.730203 -0.006044 -0.005808 -0.000422 0.008393 0.003278 0.000557 0.002134 0.000855 0.009649 -0.005109 0.000561 0.004548 1.593345 1.650216 0.249221 -0.220847 1.581771 -0.175036 1.548047 0.000045 57 H 16.179054 8.759472 3.877456 0.179891 0.888790 0.64268448E+01 0.60583802E+02 1.620623 1.551843 -1.110833 2.382163 0.997038 3.383882 9.721895 0.462401 1.405170 -0.682821 0.003074 0.016658 -0.000710 0.016954 -0.000306 -0.005010 -0.000233 -0.011925 -0.006254 -0.008719 0.001705 0.007014 1.665542 1.318018 -0.229997 -0.018804 2.268406 0.162167 1.410200 -0.000239 58 H 17.131567 7.567510 4.240270 0.183440 0.807363 0.57219067E+01 0.52344557E+02 1.517635 1.463525 -0.868691 2.501694 0.998977 3.230095 9.113511 0.476963 1.403752 -0.683644 0.016980 -0.001770 0.005694 0.017997 -0.002522 0.001660 -0.003345 0.009576 -0.005016 -0.006453 -0.000528 0.006980 1.531947 1.641968 -0.203781 0.340334 1.377126 -0.140949 1.576749 -0.000206 59 H 15.012339 6.241354 2.024315 0.120515 1.083177 0.81521348E+01 0.79830867E+02 1.695314 1.636197 -0.972427 2.414991 0.998874 3.374516 9.215366 0.507897 1.231490 -0.720956 -0.023175 -0.011330 0.013464 0.029098 0.009908 -0.004753 0.004920 0.004306 0.018308 -0.015355 0.006849 0.008507 1.689463 1.839542 0.324269 -0.240456 1.614650 -0.125507 1.614197 0.000477 60 H 26.818491 12.370880 18.417915 0.089094 1.080586 0.78640766E+01 0.77665191E+02 1.797071 1.681678 -1.208609 2.296076 0.995222 3.805622 11.049505 0.459895 1.348557 -0.692571 -0.026406 -0.030717 -0.021141 0.045692 0.012926 -0.001861 0.005619 -0.005674 -0.002064 -0.014701 0.000391 0.014310 1.834665 1.857632 0.393766 0.247536 1.922421 0.367600 1.723943 0.000463 61 H 40.367879 22.682797 13.976703 0.118032 1.174859 0.86699492E+01 0.86856402E+02 1.825760 1.709354 -1.380193 2.222884 0.994251 3.690194 10.441051 0.483773 1.263802 -0.711046 0.009208 -0.004725 -0.036425 0.037867 -0.000153 -0.004400 0.000583 0.005387 0.036490 -0.008792 -0.004547 0.013338 1.900788 1.646696 -0.071485 -0.347306 1.627572 -0.111028 2.428096 -0.000000 62 H 40.609426 23.430075 11.195130 0.110751 1.139063 0.81070749E+01 0.78969113E+02 1.743569 1.621989 -0.855184 2.483320 0.999293 3.241308 8.715656 0.516714 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0.576781 0.152168 1.012666 0.76288812E+01 0.73051445E+02 1.599104 1.561060 -0.785461 2.507554 0.999925 3.149619 8.345123 0.533984 1.197870 -0.730202 -0.002008 -0.008139 0.000422 0.008393 0.001269 -0.001570 -0.001549 -0.006106 0.009648 -0.005109 0.000561 0.004548 1.593345 1.383051 0.094973 0.041162 1.848936 0.278778 1.548049 0.000046 113 H 22.283798 5.234896 0.774003 0.179890 0.888779 0.64267563E+01 0.60582909E+02 1.620630 1.551848 -1.110835 2.382161 0.997038 3.383870 9.721934 0.462391 1.405199 -0.682816 0.012890 0.010991 0.000710 0.016954 0.005011 -0.002304 0.004455 0.006490 -0.006254 -0.008718 0.001705 0.007014 1.665548 2.230003 0.296532 -0.149844 1.356436 -0.064799 1.410206 -0.000239 114 H 20.775273 5.463816 0.411189 0.183440 0.807365 0.57219228E+01 0.52344741E+02 1.517637 1.463526 -0.868693 2.501693 0.998977 3.230100 9.113528 0.476963 1.403752 -0.683644 -0.010022 0.013820 -0.005694 0.017996 -0.005407 0.003726 0.000234 -0.000422 -0.005016 -0.006453 -0.000528 0.006981 1.531949 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2.507550 0.999925 3.149637 8.345160 0.533987 1.197861 -0.730204 -0.005043 0.004067 0.005336 0.008393 0.001423 -0.001461 0.002511 0.005379 -0.008378 -0.005109 0.000561 0.004548 1.593352 1.385515 -0.027685 -0.045570 1.706492 0.330014 1.688049 0.000046 121 H 25.177798 22.167069 16.291268 0.179890 0.888798 0.64269228E+01 0.60584749E+02 1.620637 1.551854 -1.110841 2.382158 0.997038 3.383904 9.721990 0.462398 1.405174 -0.682820 0.005766 -0.000220 -0.015942 0.016954 0.004014 -0.003009 -0.000141 -0.006509 0.018424 -0.008718 0.001704 0.007015 1.665556 1.453381 0.172542 -0.237521 1.472144 -0.380289 2.071141 -0.000239 122 H 25.606201 21.314540 17.535999 0.183440 0.807372 0.57219750E+01 0.52345280E+02 1.517638 1.463526 -0.868687 2.501696 0.998977 3.230108 9.113523 0.476967 1.403739 -0.683647 0.012628 -0.012316 0.003566 0.017997 -0.004542 0.004338 -0.000879 -0.003571 -0.004789 -0.006453 -0.000528 0.006981 1.531950 1.729032 -0.202679 0.302058 1.378918 -0.178453 1.487902 -0.000206 123 H 22.354439 21.884209 18.047659 0.120515 1.083176 0.81521165E+01 0.79830587E+02 1.695308 1.636191 -0.972420 2.414995 0.998874 3.374509 9.215320 0.507900 1.231484 -0.720958 -0.003864 0.024529 0.015170 0.029098 0.004415 -0.005700 0.009325 0.002377 -0.021120 -0.015355 0.006849 0.008506 1.689457 1.508677 -0.072406 -0.108522 1.866214 0.382914 1.693479 0.000477 124 H 20.624876 20.409386 17.733220 0.089094 1.080585 0.78640601E+01 0.77664923E+02 1.797062 1.681671 -1.208601 2.296080 0.995222 3.805618 11.049456 0.459898 1.348548 -0.692573 -0.039332 0.007782 0.021913 0.045692 0.001219 -0.011242 0.008298 0.007307 -0.002342 -0.014700 0.000390 0.014310 1.834656 2.262966 -0.130609 -0.445988 1.571695 0.075907 1.669307 0.000463 125 H 26.750129 8.300317 6.530648 0.118032 1.174534 0.86670481E+01 0.86820398E+02 1.825422 1.709063 -1.380212 2.222873 0.994251 3.690146 10.440625 0.483815 1.263793 -0.711044 -0.026500 -0.025932 -0.007687 0.037866 0.007982 0.004643 0.004209 -0.000474 -0.020447 -0.008792 -0.004544 0.013335 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29.238513 18.664859 5.648731 0.152974 0.948683 0.68317495E+01 0.64901982E+02 1.639355 1.565226 -0.995978 2.432455 0.998729 3.322387 9.349763 0.479432 1.344787 -0.695572 0.007254 -0.003661 0.036805 0.037691 0.010247 -0.005017 -0.000591 0.018624 0.028241 -0.018634 0.004494 0.014141 1.649057 1.558645 -0.072658 0.249623 1.365031 -0.097038 2.023494 0.000351 168 H 31.824883 20.058112 3.583484 0.152168 1.012679 0.76289912E+01 0.73052695E+02 1.599110 1.561065 -0.785465 2.507551 0.999925 3.149634 8.345149 0.533987 1.197861 -0.730204 0.001001 0.002897 -0.007814 0.008393 0.002375 0.002385 -0.000609 0.005183 0.007846 -0.005109 0.000561 0.004548 1.593350 1.602270 0.197030 -0.231761 1.537494 -0.221357 1.640287 0.000045 169 H 31.786144 18.933248 4.677507 0.179890 0.888796 0.64268980E+01 0.60584453E+02 1.620633 1.551851 -1.110837 2.382160 0.997038 3.383897 9.721963 0.462398 1.405174 -0.682820 0.002692 -0.013329 0.010126 0.016954 -0.001804 -0.000223 -0.006471 -0.000925 -0.014969 -0.008718 0.001704 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0.014141 1.649050 1.623817 0.248756 0.168718 1.824152 0.272588 1.499181 0.000351 192 H 29.983661 6.875489 17.716475 0.152168 1.012667 0.76288836E+01 0.73051438E+02 1.599101 1.561058 -0.785460 2.507554 0.999925 3.149613 8.345092 0.533986 1.197866 -0.730203 0.006044 0.002334 0.005335 0.008393 0.001617 0.002905 0.000009 -0.005155 -0.008379 -0.005109 0.000561 0.004548 1.593342 1.650213 -0.125142 0.308582 1.441775 -0.125540 1.688038 0.000046 193 H 29.395746 6.580787 16.291268 0.179891 0.888790 0.64268439E+01 0.60583783E+02 1.620622 1.551842 -1.110830 2.382164 0.997038 3.383880 9.721884 0.462401 1.405169 -0.682821 -0.003074 -0.004884 -0.015942 0.016954 -0.004826 0.001382 0.002676 -0.003699 0.018424 -0.008719 0.001705 0.007014 1.665541 1.318018 -0.094394 -0.210576 1.607483 0.395838 2.071121 -0.000239 194 H 28.443233 6.636044 17.535999 0.183439 0.807363 0.57219063E+01 0.52344559E+02 1.517636 1.463525 -0.868692 2.501693 0.998977 3.230096 9.113518 0.476963 1.403754 -0.683644 -0.016980 -0.004778 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15.591139 18.995082 0.576781 0.152168 1.012689 0.76290861E+01 0.73053838E+02 1.599121 1.561076 -0.785471 2.507548 0.999925 3.149644 8.345192 0.533985 1.197862 -0.730204 -0.006044 0.005808 0.000422 0.008393 -0.003278 -0.000557 0.002134 0.000854 0.009649 -0.005109 0.000560 0.004548 1.593362 1.650236 -0.249226 0.220853 1.581788 -0.175040 1.548064 0.000046 201 H 16.179054 17.553151 0.774003 0.179890 0.888793 0.64268701E+01 0.60584114E+02 1.620629 1.551847 -1.110830 2.382164 0.997038 3.383891 9.721934 0.462399 1.405173 -0.682820 0.003074 -0.016658 0.000710 0.016954 0.000305 0.005010 -0.000233 -0.011925 -0.006255 -0.008718 0.001704 0.007014 1.665547 1.318022 0.230000 0.018804 2.268417 0.162166 1.410203 -0.000239 202 H 17.131567 18.745112 0.411189 0.183440 0.807372 0.57219830E+01 0.52345375E+02 1.517639 1.463528 -0.868693 2.501693 0.998977 3.230111 9.113536 0.476966 1.403740 -0.683646 0.016980 0.001769 -0.005694 0.017996 0.002521 -0.001660 -0.003345 0.009575 -0.005016 -0.006452 -0.000528 0.006980 1.531952 1.641975 0.203784 -0.340334 1.377129 -0.140951 1.576751 -0.000206 203 H 15.012339 20.071269 2.627144 0.120515 1.083152 0.81518205E+01 0.79826384E+02 1.695229 1.636117 -0.972420 2.414994 0.998874 3.374432 9.214816 0.507936 1.231417 -0.720973 -0.023174 0.011330 -0.013464 0.029098 -0.009907 0.004752 0.004919 0.004303 0.018304 -0.015353 0.006848 0.008505 1.689378 1.839447 -0.324245 0.240439 1.614570 -0.125498 1.614117 0.000477 204 H 15.424791 20.519899 4.839377 0.089095 1.080590 0.78640804E+01 0.77664974E+02 1.797049 1.681657 -1.208601 2.296080 0.995222 3.805591 11.049274 0.459908 1.348523 -0.692578 -0.026406 0.030717 0.021141 0.045692 -0.012926 0.001859 0.005618 -0.005675 -0.002063 -0.014700 0.000390 0.014310 1.834643 1.857610 -0.393763 -0.247533 1.922399 0.367595 1.723919 0.000462 205 C 18.329273 20.521215 15.339580 0.577282 26.040300 0.26690401E+03 0.56198554E+04 8.101545 5.807282 -0.165293 1.990075 0.999421 23.034449 65.114153 0.613923 0.473829 -1.018384 0.013920 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11.315995 13.916615 7.332373 0.095600 24.887489 0.32092142E+03 0.70074426E+04 7.442648 6.016799 0.283127 2.109028 0.999761 25.657810 71.552982 0.663104 0.423023 -1.057904 -0.026846 -0.021234 -0.025561 0.042719 0.029502 0.007322 -0.003603 -0.028494 0.056871 -0.043299 0.019815 0.023484 8.047274 9.456904 -2.108217 1.274881 9.155557 1.295587 5.529361 -0.000790 299 C 12.415943 13.120789 7.139431 -0.195425 29.706296 0.43899233E+03 0.10339389E+05 8.316392 7.010798 0.206215 2.056121 0.998770 29.033911 83.375158 0.619383 0.419865 -1.062667 0.000377 0.012582 0.016128 0.020459 -0.005175 0.004892 -0.003142 0.015045 -0.032899 -0.012403 -0.003390 0.015793 8.793335 10.181550 -2.791716 0.818315 10.009432 1.508811 6.189021 0.004573 300 C 12.327756 11.984742 6.344217 0.250318 26.775732 0.36452091E+03 0.81796475E+04 7.988740 6.529572 0.057885 2.051712 0.999031 24.497743 68.232830 0.622323 0.438610 -1.053167 0.052955 -0.038405 -0.003585 0.065513 -0.023097 -0.004890 0.004698 0.026283 -0.041373 -0.020142 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38.723554 0.43446261E+03 0.10128634E+05 9.851575 6.874409 0.066937 2.023914 0.999322 27.147452 75.651501 0.644107 0.407896 -1.078575 -0.041720 -0.007415 -0.029881 0.051850 -0.005411 -0.002952 -0.004623 -0.017609 0.015654 -0.013854 0.003271 0.010583 12.390194 19.090548 -0.058339 0.403209 13.083234 0.103945 4.996800 0.003782 405 C 23.795970 12.200637 15.748350 -0.134800 36.694390 0.46079377E+03 0.11052565E+05 9.752836 7.285936 -0.202036 1.895906 0.999308 30.611599 90.500831 0.591091 0.432012 -1.048684 -0.016043 0.010891 -0.034266 0.039372 -0.028428 -0.008742 0.005997 0.007982 0.132932 -0.050878 0.003815 0.047064 11.620527 15.934822 2.851662 0.080409 13.823695 -0.155944 5.103063 -0.000103 406 C 27.864661 10.314680 15.924919 0.095599 24.887474 0.32092119E+03 0.70074343E+04 7.442638 6.016792 0.283144 2.109033 0.999761 25.657791 71.552838 0.663105 0.423022 -1.057905 0.031812 0.012632 0.025560 0.042719 0.002414 0.000542 0.008142 0.065345 0.056870 -0.043298 0.019814 0.023484 8.047261 7.405111 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-0.165290 1.990076 0.999421 23.034158 65.112072 0.613944 0.473815 -1.018397 -0.061642 -0.019517 -0.000546 0.064661 0.010578 0.016391 -0.034921 -0.172704 -0.096935 -0.079249 -0.031995 0.111244 10.019896 14.917325 -0.078609 1.779070 5.011495 1.514788 10.130868 0.001011 413 C 21.452286 19.363854 7.530897 -0.017907 38.723750 0.43446361E+03 0.10128671E+05 9.851636 6.874434 0.066945 2.023918 0.999322 27.147484 75.651855 0.644103 0.407898 -1.078573 0.041720 -0.030644 0.002969 0.051850 0.004584 0.004116 -0.003289 -0.013834 0.026979 -0.013851 0.003268 0.010583 12.390306 19.090888 -0.360743 0.189282 5.960653 2.622144 12.119377 0.003783 414 C 21.778830 18.914566 6.253421 -0.134799 36.695555 0.46081251E+03 0.11053136E+05 9.753140 7.286158 -0.202042 1.895904 0.999308 30.611669 90.501786 0.591072 0.432020 -1.048678 0.016043 -0.028676 0.021690 0.039371 0.017709 0.023885 -0.017478 -0.058411 -0.066257 -0.050870 0.003813 0.047058 11.620931 15.935464 -1.026497 -2.662186 5.974193 2.619411 12.953137 -0.000103 415 C 17.710139 18.452385 4.416467 0.095600 24.887622 0.32092277E+03 0.70074861E+04 7.442681 6.016809 0.283125 2.109027 0.999761 25.657953 71.553672 0.663103 0.423022 -1.057903 -0.031812 0.028310 0.003389 0.042719 -0.001316 -0.002099 -0.012870 0.005913 -0.121439 -0.043299 0.019813 0.023486 8.047315 7.405184 -1.350978 1.457310 6.447063 2.139294 10.289697 -0.000791 416 C 17.570908 18.184127 3.078893 -0.195426 29.706510 0.43899574E+03 0.10339484E+05 8.316398 7.010794 0.206208 2.056119 0.998770 29.034087 83.375584 0.619387 0.419861 -1.062670 0.011084 -0.013216 0.011000 0.020458 -0.001054 -0.003800 0.012279 0.001818 0.021996 -0.012406 -0.003390 0.015796 8.793344 7.634776 -1.177247 1.817723 6.867735 1.965438 11.877521 0.004573 417 C 16.542969 18.769978 2.350289 0.250317 26.775778 0.36452189E+03 0.81796654E+04 7.988710 6.529554 0.057875 2.051708 0.999031 24.497770 68.232629 0.622328 0.438606 -1.053170 -0.006782 -0.018308 -0.062537 0.065513 -0.001479 0.000696 0.009731 -0.007003 0.097063 -0.020144 -0.014226 0.034370 8.666332 6.608003 -1.371549 1.098364 6.472761 2.236270 12.918231 -0.006076 418 C 16.343123 18.489617 0.900336 -0.528647 28.189912 0.44868534E+03 0.10635473E+05 7.856985 6.832876 0.179656 2.022167 0.997272 32.074997 92.685477 0.662208 0.390208 -1.081296 0.020264 0.004407 0.053259 0.057153 -0.022824 0.013734 0.006600 0.012371 0.078867 -0.039633 0.008344 0.031289 8.418857 6.028563 0.645724 0.369287 7.806421 0.810408 11.421588 0.000015 419 C 15.721255 19.649872 3.057869 -0.243673 30.855614 0.45954401E+03 0.10933409E+05 8.408627 7.074001 0.356813 2.077504 0.999805 30.291307 87.048197 0.630439 0.408352 -1.071502 -0.012537 0.003008 0.019848 0.023668 -0.008437 0.020007 -0.007863 0.020125 0.041716 -0.020102 -0.011777 0.031879 8.772041 7.340407 -1.971511 0.437194 7.367509 2.372004 11.608207 0.003962 420 C 15.957788 19.895369 4.401396 0.083811 25.720808 0.35726994E+03 0.80634926E+04 7.786268 6.481157 0.011322 2.011265 0.999597 27.027696 78.211969 0.615516 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-0.001061 -0.012562 0.047950 0.041692 -0.007249 -0.020357 0.046215 0.052252 -0.058986 0.010596 0.048391 13.882254 21.976538 8.669267 -1.504661 12.921508 -1.120653 6.748715 0.032910 478 O 23.051278 9.500173 15.716534 -0.586412 30.608568 0.47198095E+03 0.10982743E+05 7.618349 6.624331 0.749007 2.257826 0.999459 28.277766 73.130643 0.754969 0.348651 -1.147348 0.000410 0.031578 -0.020167 0.037471 -0.101215 0.015850 -0.000172 0.085802 0.207018 -0.144783 0.058750 0.086033 8.275532 10.812310 -2.991670 -0.164975 8.482986 0.205691 5.531299 0.008561 479 O 30.016703 13.190386 7.018121 -0.581605 47.144351 0.58874104E+03 0.14517796E+05 10.517531 7.555154 0.224145 2.097812 0.997966 28.837154 77.462066 0.683181 0.363575 -1.132282 -0.009646 -0.020082 0.042457 0.047947 0.003897 -0.033970 -0.033056 0.010324 -0.090255 -0.058996 0.010605 0.048390 13.882337 9.862940 6.280008 -3.194193 19.718385 -7.806585 12.065685 0.032908 480 O 30.134969 12.417979 9.104021 -0.586418 30.609187 0.47199337E+03 0.10983123E+05 7.618501 6.624461 0.748966 2.257812 0.999459 28.278028 73.132018 0.754953 0.348655 -1.147343 -0.034697 -0.011781 -0.007830 0.037470 -0.097519 0.018465 0.006979 0.106029 0.195886 -0.144783 0.058748 0.086035 8.275693 6.321379 0.160674 2.064087 6.340122 -0.624508 12.165579 0.008560 481 O 15.558097 11.013543 10.096642 -0.581609 47.148806 0.58879643E+03 0.14519569E+05 10.518395 7.555653 0.224103 2.097799 0.997965 28.837842 77.466139 0.683136 0.363588 -1.132266 0.009643 0.033334 -0.033088 0.047947 0.030722 -0.015010 -0.013152 0.066610 0.078662 -0.058987 0.010590 0.048397 13.883683 9.863855 0.918231 -6.986473 8.009841 -3.667054 23.777353 0.032908 482 O 15.439831 12.722679 8.673110 -0.586418 30.610896 0.47202468E+03 0.10984039E+05 7.618843 6.624729 0.748987 2.257820 0.999459 28.278127 73.133013 0.754929 0.348661 -1.147338 0.034697 -0.011307 -0.008500 0.037470 0.015090 0.098093 -0.042021 -0.032549 -0.219841 -0.144784 0.058747 0.086037 8.276093 6.321642 -1.999713 0.536552 11.126341 -2.316637 7.380295 0.008560 483 O 24.672602 18.384498 4.145752 -0.581585 47.144210 0.58873640E+03 0.14517665E+05 10.517557 7.555153 0.224179 2.097832 0.997965 28.836890 77.461510 0.683177 0.363577 -1.132279 -0.046263 -0.012196 0.003186 0.047950 -0.007066 -0.041728 -0.031303 0.015253 -0.040645 -0.058988 0.010595 0.048393 13.882424 21.976786 -1.471161 -8.675185 6.730264 1.068331 12.940221 0.032912 484 O 22.523522 17.984415 3.718004 -0.586407 30.608724 0.47198305E+03 0.10982797E+05 7.618366 6.624342 0.749044 2.257840 0.999459 28.277649 73.130210 0.754969 0.348651 -1.147349 -0.000409 -0.008489 0.036492 0.037469 0.018790 0.100708 -0.046140 -0.044235 -0.183081 -0.144777 0.058746 0.086031 8.275550 10.812363 1.152772 2.765570 5.988558 1.087601 8.025728 0.008562 485 O 28.257743 7.966936 10.096642 -0.581601 47.145642 0.58875601E+03 0.14518280E+05 10.517795 7.555300 0.224143 2.097815 0.997965 28.837293 77.463130 0.683167 0.363579 -1.132276 -0.033691 -0.008316 -0.033087 0.047948 -0.044210 0.018888 -0.006421 0.019906 0.078657 -0.058992 0.010598 0.048394 13.882775 9.268036 -1.261824 6.668503 8.604627 -4.216565 23.775661 0.032909 486 O 26.836721 7.009946 8.673110 -0.586414 30.609031 0.47198886E+03 0.10982970E+05 7.618431 6.624394 0.749014 2.257829 0.999459 28.277731 73.130618 0.754964 0.348652 -1.147348 -0.007558 0.035701 -0.008496 0.037468 0.006548 -0.012667 0.105959 0.042421 -0.219825 -0.144782 0.058750 0.086032 8.275625 8.192920 3.080146 1.737866 9.254097 1.622899 7.379856 0.008560 487 O 17.317057 12.174851 4.145752 -0.581595 47.147444 0.58877778E+03 0.14518984E+05 10.518167 7.555512 0.224137 2.097815 0.997965 28.837476 77.464640 0.683146 0.363586 -1.132268 0.033691 -0.033968 0.003187 0.047949 -0.003079 0.047971 -0.020487 -0.019866 -0.040645 -0.058985 0.010588 0.048396 13.883345 9.268356 -5.866792 3.412655 19.440562 -8.047765 12.941119 0.032910 488 O 18.738079 10.513735 3.718004 -0.586413 30.610571 0.47201860E+03 0.10983858E+05 7.618774 6.624675 0.749017 2.257830 0.999459 28.278039 73.132571 0.754934 0.348659 -1.147339 0.007555 0.003887 0.036494 0.037470 0.009748 -0.010393 0.110292 0.054664 -0.183067 -0.144780 0.058744 0.086036 8.276015 8.193287 -2.665340 -2.324831 8.608575 1.851347 8.026183 0.008561 489 O 26.431561 13.083426 15.951154 -0.581589 47.142835 0.58872033E+03 0.14517146E+05 10.517276 7.554996 0.224184 2.097831 0.997966 28.836748 77.460387 0.683193 0.363572 -1.132285 -0.022214 0.040594 -0.012562 0.047949 -0.040862 0.021253 0.003906 0.049103 0.052264 -0.058993 0.010603 0.048390 13.881959 22.692494 -8.255404 1.722827 12.204771 -0.742753 6.748612 0.032910 490 O 25.821770 15.212906 15.716534 -0.586413 30.608795 0.47198622E+03 0.10982910E+05 7.618419 6.624396 0.748999 2.257823 0.999459 28.277929 73.131509 0.754959 0.348654 -1.147345 -0.027551 -0.015436 -0.020166 0.037470 0.013452 -0.007777 0.013815 -0.218202 0.207020 -0.144779 0.058746 0.086033 8.275597 6.474517 0.487192 -0.095644 12.820925 -0.245724 5.531349 0.008562 491 O 19.143239 19.400034 7.018121 -0.581604 47.145190 0.58875099E+03 0.14518112E+05 10.517687 7.555242 0.224143 2.097813 0.997965 28.837254 77.462684 0.683174 0.363577 -1.132279 0.022214 0.001688 0.042458 0.047948 -0.006420 0.045608 -0.012894 0.001598 -0.090243 -0.058989 0.010598 0.048391 13.882579 22.693658 1.127570 8.357933 6.888250 1.137070 12.065829 0.032908 492 O 19.753030 19.888659 9.104021 -0.586417 30.608863 0.47198632E+03 0.10982903E+05 7.618411 6.624379 0.748982 2.257818 0.999459 28.277840 73.131025 0.754964 0.348652 -1.147347 0.027552 -0.024159 -0.007828 0.037470 0.002846 -0.015278 0.012501 -0.221922 0.195902 -0.144786 0.058752 0.086034 8.275603 6.474504 -0.072224 -0.491220 6.186850 2.099790 12.165456 0.008560 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.972407 The total net atomic charge of the unit cell is -0.000009 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= 677446 The rms potential error without charges in kcal/mol is= 12.91095 The rms potential error with partial charges in kcal/mol is= 3.15911 The RRMSE value at monopole order= 0.24468 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.16078 The RRMSE value at monopole order with cloud penetration is= 0.24481 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40106 The RRMSE value at dipole order= 0.03106 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40039 The RRMSE value at dipole order with cloud penetration= 0.03101 ****************************************************** 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.