168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.001000 0.000000 0.000000 }, { 5.000517 14.724884 0.000000 }, { 5.000491 -0.000004 14.724893 }] Cu 2.586263 3.845109 -0.020762 0.703034 Cu 7.586771 10.879775 0.020762 0.681016 Cu 10.087010 7.383201 11.207558 0.699368 Cu 10.087015 7.341679 3.517335 0.698887 Cu 7.586752 0.020759 10.879782 0.696998 Cu 2.586256 -0.020763 3.845111 0.700432 Cu 10.087008 3.517331 7.341684 0.701737 Cu 10.087017 11.207549 7.383209 0.701143 H 9.606964 3.025964 0.228236 0.120400 H 15.426540 4.878351 12.656046 0.130560 H 12.925298 7.091503 4.529377 0.139605 H 4.758480 4.614778 2.076210 0.119520 H 9.606965 11.698916 14.496657 0.121151 H 5.425553 9.846529 2.068847 0.130185 H 12.925295 7.633377 10.195516 0.140128 H 14.759480 10.110102 12.648683 0.121264 H 7.106712 7.134203 10.388412 0.119903 H 7.925796 9.431285 12.240804 0.131081 H 10.425037 2.833064 14.453955 0.140141 H 12.259225 5.286230 11.977228 0.119867 H 7.106717 7.590677 4.336481 0.121243 H 7.925797 5.293595 2.484089 0.130970 H 10.425056 11.891816 0.270938 0.140147 H 12.259235 9.438650 2.747665 0.119328 H 9.606970 14.496645 11.698927 0.121250 H 5.425539 2.068844 9.846536 0.129353 H 12.925300 10.195508 7.633385 0.139507 H 14.759484 12.648673 10.110112 0.120684 H 9.606959 0.228235 3.025966 0.120293 H 15.426554 12.656036 4.878357 0.131386 H 12.925293 4.529372 7.091508 0.139492 H 4.758475 2.076207 4.614781 0.119353 H 7.106711 4.336476 7.590682 0.121134 H 7.925792 2.484086 5.293599 0.131052 H 10.425035 0.270935 11.891824 0.139091 H 12.259223 2.747661 9.438656 0.118635 H 7.106718 10.388404 7.134211 0.120164 H 7.925801 12.240794 9.431294 0.131238 H 10.425057 14.453945 2.833069 0.140210 H 12.259236 11.977219 5.286237 0.119919 C 10.070009 2.487474 0.827981 0.009656 C 5.747572 4.073489 12.320023 0.012046 C 11.783184 5.731219 1.887731 0.591590 C 12.918297 6.577310 3.754848 0.003084 C 4.032408 5.922347 3.369056 0.178385 C 4.000404 5.105117 2.301501 0.013099 C 10.070013 12.237406 13.896912 0.008354 C 5.747586 10.651391 2.404870 0.012744 C 11.783181 8.993661 12.837162 0.587950 C 12.918294 8.147570 10.970045 0.005527 C 14.033406 8.802533 11.355837 0.179483 C 14.001404 9.619763 12.423392 0.010629 C 7.569758 6.534459 9.849923 0.008393 C 8.247829 9.767307 11.435941 0.011956 C 9.282927 5.474708 13.093669 0.589323 C 10.418037 3.607593 13.939762 0.002674 C 11.533150 3.993385 13.284798 0.180275 C 11.501148 5.060939 12.467567 0.012307 C 7.569763 8.190421 4.874970 0.005763 C 8.247828 4.957573 3.288952 0.012203 C 9.282938 9.250172 1.631224 0.588139 C 10.418054 11.117287 0.785131 0.006561 C 11.533165 10.731495 1.440095 0.178281 C 11.501160 9.663941 2.257326 0.014611 C 10.070015 13.896900 12.237417 0.009585 C 5.747571 2.404865 10.651399 0.013840 C 11.783188 12.837151 8.993670 0.589442 C 12.918299 10.970036 8.147578 0.005332 C 14.033411 11.355828 8.802541 0.178901 C 14.001408 12.423382 9.619773 0.011628 C 10.070006 0.827980 2.487476 0.009242 C 5.747586 12.320015 4.073494 0.012012 C 11.783177 1.887729 5.731223 0.591733 C 12.918292 3.754844 6.577315 0.003224 C 4.032403 3.369052 5.922352 0.178340 C 4.000400 2.301498 5.105120 0.012837 C 7.569758 4.874965 8.190427 0.005849 C 8.247825 3.288949 4.957577 0.012421 C 9.282924 1.631220 9.250178 0.590032 C 10.418036 0.785128 11.117294 0.007245 C 11.533148 1.440091 10.731502 0.177797 C 11.501147 2.257322 9.663947 0.014681 C 7.569764 9.849915 6.534466 0.008654 C 8.247832 11.435931 9.767316 0.012247 C 9.282940 13.093660 5.474715 0.589163 C 10.418056 13.939752 3.607599 0.002436 C 11.533166 13.284789 3.993391 0.180125 C 11.501161 12.467558 5.060946 0.012449 C 2.074208 1.825885 1.825887 0.590798 C 9.393940 1.556420 1.556421 0.172489 C 12.075214 12.898995 12.899006 0.588415 C 9.393946 13.168460 13.168472 0.171758 C 9.574958 5.536554 9.188333 0.591214 C 6.893691 5.806019 8.918868 0.174537 C 9.574965 9.188326 5.536560 0.591037 C 6.893696 8.918861 5.806025 0.174619 C 7.165711 2.242596 12.482292 0.569361 C 5.225520 3.570781 11.154106 0.152381 C 7.165730 12.482284 2.242601 0.567850 C 5.225533 11.154099 3.570787 0.152699 C 9.665972 9.605039 9.605048 0.569417 C 7.725778 10.933223 10.933233 0.151711 C 9.665969 5.119841 5.119845 0.569759 C 7.725775 3.791657 3.791660 0.153762 N 1.385141 2.636490 0.963450 -0.324294 N 6.695666 3.433398 12.969244 -0.326546 N 2.899295 4.984373 1.562900 -0.329135 N 11.795185 6.485427 3.017131 -0.334781 N 11.386144 12.088390 13.761443 -0.315438 N 6.695681 11.291482 1.755649 -0.318341 N 12.900293 9.740507 13.161993 -0.321075 N 11.795182 8.239453 11.707762 -0.332264 N 8.885890 6.398990 9.998939 -0.324329 N 9.195923 9.118087 10.795850 -0.326437 N 10.400039 5.799539 12.346823 -0.327585 N 9.294926 4.345310 13.847878 -0.336217 N 8.885895 8.325890 4.725954 -0.321760 N 9.195924 5.606793 3.929043 -0.328013 N 10.400049 8.925341 2.378070 -0.324513 N 9.294941 10.379570 0.877015 -0.330741 N 11.386147 13.761432 12.088401 -0.319095 N 6.695665 1.755645 11.291490 -0.324106 N 12.900299 13.161982 9.740517 -0.327346 N 11.795188 11.707753 8.239461 -0.335871 N 1.385138 0.963448 2.636492 -0.324016 N 6.695682 12.969235 3.433403 -0.323842 N 2.899289 1.562898 4.984376 -0.329312 N 11.795179 3.017127 6.485432 -0.335223 N 8.885889 4.725949 8.325896 -0.322435 N 9.195921 3.929039 5.606798 -0.327921 N 10.400037 2.378066 8.925347 -0.327772 N 9.294924 0.877011 10.379577 -0.338457 N 8.885896 9.998931 6.398997 -0.323939 N 9.195926 10.795841 9.118095 -0.326636 N 10.400051 12.346814 5.799546 -0.327792 N 9.294943 13.847869 4.345316 -0.335638 O 10.784084 5.664663 1.162972 -0.584667 O 10.784080 9.060217 13.561921 -0.582927 O 8.283827 6.199467 13.027113 -0.582794 O 8.283837 8.525413 1.697780 -0.582045 O 10.784088 13.561910 9.060227 -0.583639 O 10.784076 1.162970 5.664666 -0.585009 O 8.283825 1.697777 8.525419 -0.583881 O 8.283840 13.027103 6.199474 -0.582425 O 3.314332 1.898184 1.898186 -0.585645 O 13.315338 12.826696 12.826707 -0.582514 O 10.815082 5.464255 9.260632 -0.585652 O 10.815089 9.260625 5.464261 -0.585452 O 8.009795 1.603536 13.121352 -0.557238 O 8.009815 13.121344 1.603541 -0.554000 O 10.510056 8.965979 8.965987 -0.555999 O 10.510054 5.758901 5.758906 -0.557290 F 5.166521 6.061645 4.086747 -0.151356 F 15.167520 8.663235 10.638146 -0.151772 F 12.667262 3.275694 13.424096 -0.152560 F 12.667279 11.449186 1.300797 -0.152586 F 15.167524 10.638137 8.663244 -0.152381 F 5.166518 4.086743 6.061649 -0.151478 F 12.667261 1.300793 11.449193 -0.153165 F 12.667280 13.424087 3.275700 -0.152675 F 8.066807 1.401809 1.401810 -0.148917 F 18.067814 13.323071 13.323083 -0.146922 F 5.566558 5.960631 8.764256 -0.149375 F 5.566563 8.764249 5.960637 -0.149123 F 14.236422 4.211608 10.513279 -0.136803 F 14.236433 10.513272 4.211614 -0.136429 F 16.736680 11.574050 11.574060 -0.139329 F 6.735675 3.150830 3.150833 -0.138005 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 Cu 2.586263 3.845109 -0.020762 0.703034 76.893674 0.12369313E+04 0.35218051E+05 15.438657 12.012733 0.946007 2.201351 0.993333 43.612373 109.810158 0.491719 0.437491 -1.127256 0.003893 -0.008323 -0.000489 0.009201 -0.037068 -0.003037 -0.006740 -0.042319 -0.053849 -0.035760 -0.016163 0.051924 18.723515 15.067197 5.903465 -3.555729 15.012463 2.374720 26.090883 0.667613 2 Cu 7.586771 10.879775 0.020762 0.681016 78.619639 0.12707778E+04 0.36451199E+05 15.691466 12.200162 0.890650 2.179547 0.993392 44.051777 111.573117 0.486151 0.439231 -1.125383 0.004699 0.009217 0.001954 0.010529 0.038752 0.002868 -0.007309 -0.040684 -0.059917 -0.036212 -0.017850 0.054062 19.037367 15.301762 -6.000806 3.625232 15.261538 2.419657 26.548802 0.211913 3 Cu 10.087010 7.383201 11.207558 0.699368 77.189325 0.12427695E+04 0.35430250E+05 15.483113 12.046109 0.933709 2.196757 0.993245 43.685385 110.109023 0.490669 0.437859 -1.126883 0.002786 0.001292 -0.009541 0.010023 0.002176 -0.037914 0.005631 0.007385 0.089317 -0.035178 -0.017400 0.052578 18.779085 15.105189 3.562770 5.920728 26.175043 -2.383226 15.057023 0.635509 4 Cu 10.087015 7.341679 3.517335 0.698887 77.249558 0.12440432E+04 0.35475541E+05 15.489993 12.051661 0.937541 2.197664 0.993306 43.705641 110.172929 0.490595 0.437814 -1.126915 0.003042 -0.002335 0.007970 0.008844 -0.003240 0.037780 0.006819 0.006245 0.093717 -0.036483 -0.016798 0.053281 18.786928 15.115149 -3.567372 -5.922811 26.184058 -2.383510 15.061578 0.635596 5 Cu 7.586752 0.020759 10.879782 0.696998 77.399730 0.12468551E+04 0.35578549E+05 15.512769 12.067672 0.931863 2.195440 0.993332 43.743135 110.330710 0.490085 0.437988 -1.126716 0.005520 0.002077 0.009468 0.011155 0.002771 0.036778 -0.006893 0.006224 0.091789 -0.035380 -0.016673 0.052052 18.815775 15.135755 3.575399 -5.931068 26.226309 2.390443 15.085262 0.603667 6 Cu 2.586256 -0.020763 3.845111 0.700432 77.089873 0.12407033E+04 0.35354951E+05 15.467246 12.033525 0.939768 2.198909 0.993331 43.662444 110.008584 0.491105 0.437672 -1.127057 0.003655 -0.000133 -0.007704 0.008528 -0.002596 -0.037270 -0.007668 0.006674 0.088806 -0.035670 -0.016351 0.052021 18.759486 15.095020 -3.564852 5.915368 26.141357 2.379745 15.042082 0.643776 7 Cu 10.087008 3.517331 7.341684 0.701737 77.032629 0.12397980E+04 0.35321254E+05 15.458073 12.027992 0.945408 2.200651 0.993301 43.650581 109.951644 0.491308 0.437589 -1.127156 0.003512 0.008220 -0.001828 0.009123 0.037495 -0.002704 0.006962 -0.042464 -0.054316 -0.035973 -0.016477 0.052450 18.747426 15.083783 -5.909725 -3.557607 15.030693 -2.380330 26.127803 0.668740 8 Cu 10.087017 11.207549 7.383209 0.701143 77.050044 0.12399763E+04 0.35328151E+05 15.461111 12.029307 0.941321 2.199397 0.993242 43.654153 109.968995 0.491247 0.437622 -1.127118 0.002911 -0.008909 0.001556 0.009501 -0.037096 0.002089 0.006292 -0.043342 -0.054863 -0.035276 -0.017107 0.052383 18.752435 15.087915 5.913304 3.559096 15.035427 -2.378483 26.133962 0.663910 9 H 9.606964 3.025964 0.228236 0.120400 1.017641 0.73520831E+01 0.71825848E+02 1.772585 1.661823 -1.339331 2.260175 0.993468 3.724288 10.967367 0.445088 1.408609 -0.680978 -0.017943 0.026722 -0.024720 0.040584 -0.003311 0.000401 -0.004348 -0.005919 -0.006462 -0.004996 -0.002354 0.007350 1.813560 1.771674 -0.264907 0.357923 1.703528 -0.399210 1.965477 0.000804 10 H 15.426540 4.878351 12.656046 0.130560 1.024194 0.74660840E+01 0.72354190E+02 1.719534 1.632032 -0.934371 2.464459 0.998436 3.348046 9.445231 0.472432 1.337814 -0.698074 -0.012081 0.041079 0.018705 0.046726 -0.009968 0.000325 0.005074 -0.013312 -0.010355 -0.011275 -0.003479 0.014754 1.738376 1.571346 -0.283785 -0.079947 2.079825 0.270507 1.563956 0.001204 11 H 12.925298 7.091503 4.529377 0.139605 1.061566 0.77421448E+01 0.75822442E+02 1.772819 1.671383 -1.075553 2.404403 0.997009 3.367385 9.594749 0.462219 1.353074 -0.695099 -0.001663 0.023398 0.042906 0.048899 -0.001063 0.004785 0.009590 -0.003381 0.038195 -0.011675 -0.005918 0.017593 1.799025 1.540867 -0.027286 -0.008339 1.816356 0.439983 2.039852 0.000907 12 H 4.758480 4.614778 2.076210 0.119520 1.033268 0.75211844E+01 0.73695428E+02 1.773877 1.668369 -1.300726 2.278108 0.993839 3.679095 10.754032 0.450425 1.387808 -0.685383 0.030121 -0.022861 -0.012195 0.039732 -0.001563 -0.003037 0.004759 0.005192 -0.012739 -0.007710 0.000692 0.007017 1.802920 2.171213 -0.408551 -0.141400 1.648146 0.159746 1.589400 0.000858 13 H 9.606965 11.698916 14.496657 0.121151 1.016555 0.73428300E+01 0.71713811E+02 1.771421 1.660851 -1.340476 2.259858 0.993507 3.721385 10.957635 0.445182 1.408735 -0.680954 -0.017816 -0.026454 0.024719 0.040351 0.003200 -0.000324 -0.004269 -0.006071 -0.007433 -0.005042 -0.002308 0.007350 1.812327 1.770557 0.264622 -0.357492 1.702450 -0.398684 1.963974 0.000182 14 H 5.425553 9.846529 2.068847 0.130185 1.021681 0.74377737E+01 0.71953358E+02 1.710826 1.624313 -0.916461 2.471379 0.998694 3.338119 9.384208 0.475960 1.330233 -0.699631 -0.011376 -0.042117 -0.018619 0.047433 0.010586 -0.000160 0.005257 -0.012962 -0.010281 -0.011682 -0.003550 0.015232 1.729424 1.563754 0.281376 0.079365 2.068060 0.268285 1.556457 0.000348 15 H 12.925295 7.633377 10.195516 0.140128 1.059968 0.77272075E+01 0.75642674E+02 1.771535 1.670174 -1.076850 2.404440 0.997036 3.363290 9.582222 0.462200 1.353730 -0.694987 -0.001907 -0.023749 -0.042681 0.048881 0.000842 -0.004948 0.009691 -0.002682 0.038350 -0.011625 -0.006109 0.017734 1.797709 1.539631 0.027226 0.008352 1.815023 0.439725 2.038473 0.000897 16 H 14.759480 10.110102 12.648683 0.121264 1.026497 0.74628871E+01 0.73006488E+02 1.768976 1.664159 -1.306607 2.277231 0.993678 3.668157 10.725126 0.449922 1.391598 -0.684687 0.030324 0.022892 0.012206 0.039906 0.001668 0.002863 0.004408 0.005082 -0.012786 -0.007344 0.000504 0.006840 1.797842 2.164414 0.406651 0.140577 1.643788 0.158945 1.585324 0.000248 17 H 7.106712 7.134203 10.388412 0.119903 1.017024 0.73447837E+01 0.71705097E+02 1.768690 1.658574 -1.323515 2.266356 0.993682 3.718383 10.930451 0.446697 1.404501 -0.681776 -0.017792 0.025025 0.026887 0.040813 -0.000385 -0.003199 0.004273 0.000748 0.013052 -0.005032 -0.002381 0.007414 1.809402 1.767699 -0.356380 -0.263736 1.960730 0.397511 1.699777 0.000743 18 H 7.925796 9.431285 12.240804 0.131081 1.023933 0.74659945E+01 0.72371297E+02 1.721123 1.633494 -0.940039 2.462519 0.998375 3.349012 9.456892 0.471464 1.340228 -0.697585 -0.011860 -0.018852 0.040837 0.046516 -0.000137 -0.010076 -0.004904 -0.001529 0.024276 -0.011177 -0.003445 0.014622 1.739980 1.572646 0.080021 -0.284104 1.565410 -0.270971 2.081884 0.001156 19 H 10.425037 2.833064 14.453955 0.140141 1.060467 0.77306036E+01 0.75665487E+02 1.769939 1.668823 -1.071108 2.406059 0.997133 3.363802 9.575269 0.463215 1.350948 -0.695517 -0.001541 -0.042336 0.023535 0.048463 -0.004738 -0.001069 -0.009720 -0.020321 -0.015204 -0.011705 -0.005886 0.017591 1.796025 1.538423 0.008305 -0.027165 2.036334 -0.438901 1.813318 0.001010 20 H 12.259225 5.286230 11.977228 0.119867 1.031615 0.75060059E+01 0.73503482E+02 1.771526 1.666360 -1.298468 2.279398 0.993877 3.673884 10.732741 0.450865 1.387268 -0.685506 0.029796 0.012090 -0.022718 0.039371 0.003168 -0.001456 -0.004466 0.009120 -0.000791 -0.007585 0.000664 0.006921 1.800460 2.167841 0.141042 -0.407561 1.587465 -0.159395 1.646074 0.000812 21 H 7.106717 7.590677 4.336481 0.121243 1.013940 0.73186553E+01 0.71393666E+02 1.765948 1.656278 -1.323665 2.266954 0.993702 3.712416 10.912242 0.446695 1.405615 -0.681571 -0.018171 -0.024867 -0.026766 0.040804 0.000298 0.003025 0.004212 0.000641 0.013191 -0.004955 -0.002335 0.007290 1.806512 1.764998 0.355281 0.262904 1.957361 0.396316 1.697179 0.000733 22 H 7.925797 5.293595 2.484089 0.130970 1.022479 0.74517916E+01 0.72188950E+02 1.718482 1.631161 -0.936825 2.463980 0.998442 3.345955 9.440940 0.472206 1.338950 -0.697850 -0.011539 0.018926 -0.041031 0.046635 0.000384 0.010219 -0.004904 -0.001404 0.024503 -0.011400 -0.003338 0.014738 1.737280 1.570523 -0.079805 0.283383 1.563110 -0.270145 2.078206 0.001177 23 H 10.425056 11.891816 0.270938 0.140147 1.058582 0.77133353E+01 0.75461030E+02 1.768920 1.667854 -1.075357 2.405260 0.997111 3.359201 9.562725 0.462936 1.352399 -0.695268 -0.001384 0.042539 -0.023627 0.048680 0.004580 0.001051 -0.009835 -0.020624 -0.014433 -0.011670 -0.006013 0.017683 1.795015 1.537388 -0.008362 0.027120 2.035339 -0.438791 1.812316 0.000258 24 H 12.259235 9.438650 2.747665 0.119328 1.033736 0.75258928E+01 0.73763095E+02 1.775517 1.669764 -1.309115 2.275047 0.993696 3.680655 10.764926 0.449823 1.389259 -0.685111 0.030613 -0.012155 0.022905 0.040119 -0.003374 0.001439 -0.004767 0.009486 -0.000759 -0.008030 0.000796 0.007234 1.804629 2.173479 -0.141688 0.409284 1.590732 -0.160047 1.649677 0.000776 25 H 9.606970 14.496645 11.698927 0.121250 1.015876 0.73362860E+01 0.71634387E+02 1.770743 1.660206 -1.340082 2.260199 0.993513 3.719690 10.951687 0.445228 1.408895 -0.680930 -0.017833 0.024805 -0.026466 0.040420 -0.000329 0.003245 -0.004246 0.000592 0.012864 -0.005024 -0.002347 0.007371 1.811638 1.769848 -0.357386 0.264544 1.963268 -0.398547 1.701797 0.000710 26 H 5.425539 2.068844 9.846536 0.129353 1.024933 0.74668638E+01 0.72305250E+02 1.714277 1.627317 -0.917892 2.470129 0.998667 3.344781 9.407499 0.475595 1.329956 -0.699668 -0.011323 -0.018624 -0.042066 0.047378 -0.000132 0.010541 0.005261 -0.001369 0.024535 -0.011638 -0.003555 0.015193 1.732989 1.566750 0.079647 0.282402 1.559395 0.269269 2.072822 0.001061 27 H 12.925300 10.195508 7.633385 0.139507 1.062831 0.77530195E+01 0.75957425E+02 1.774435 1.672710 -1.077919 2.403396 0.997008 3.368900 9.601623 0.461961 1.353323 -0.695050 -0.001989 -0.042625 -0.023672 0.048798 -0.004898 0.000876 0.009686 -0.020494 -0.015198 -0.011626 -0.006081 0.017706 1.800710 1.541972 0.008383 0.027317 2.042110 0.440923 1.818047 0.000951 28 H 14.759484 12.648673 10.110112 0.120684 1.027946 0.74751180E+01 0.73152464E+02 1.770216 1.665179 -1.305698 2.277278 0.993671 3.671071 10.733844 0.449946 1.391025 -0.684791 0.030287 0.012342 0.022846 0.039895 0.002871 0.001678 0.004424 0.008907 -0.001243 -0.007348 0.000497 0.006851 1.799149 2.166231 0.140859 0.407243 1.586336 0.159176 1.644879 0.000768 29 H 9.606959 0.228235 3.025966 0.120293 1.017957 0.73550266E+01 0.71861103E+02 1.772861 1.662084 -1.339263 2.260125 0.993465 3.725025 10.969688 0.445085 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0.73758385E+02 1.774424 1.668841 -1.300659 2.278003 0.993834 3.680301 10.757949 0.450410 1.387630 -0.685414 0.030098 -0.012199 -0.022826 0.039695 -0.003025 -0.001553 0.004769 0.008944 -0.001413 -0.007711 0.000711 0.006999 1.803491 2.171979 -0.141464 -0.408767 1.589843 0.159829 1.648652 0.000821 33 H 7.106711 4.336476 7.590682 0.121134 1.014047 0.73195841E+01 0.71404738E+02 1.766043 1.656361 -1.323478 2.266995 0.993701 3.712782 10.913345 0.446694 1.405578 -0.681578 -0.018191 -0.026833 -0.024790 0.040810 0.003041 0.000294 0.004221 -0.006236 -0.007529 -0.004968 -0.002320 0.007289 1.806608 1.765080 0.262926 0.355309 1.697259 0.396352 1.957486 0.000776 34 H 7.925792 2.484086 5.293599 0.131052 1.022335 0.74505993E+01 0.72176103E+02 1.718480 1.631158 -0.937435 2.463777 0.998437 3.345815 9.441140 0.472141 1.339158 -0.697808 -0.011557 -0.041038 0.018965 0.046662 0.010224 0.000364 -0.004897 -0.012961 -0.010201 -0.011386 -0.003367 0.014753 1.737276 1.570523 0.283379 -0.079809 2.078181 -0.270150 1.563125 0.001200 35 H 10.425035 0.270935 11.891824 0.139091 1.062735 0.77503141E+01 0.75909842E+02 1.772961 1.671360 -1.076238 2.404004 0.997083 3.367118 9.589247 0.462675 1.351611 -0.695403 -0.001454 -0.023528 0.042446 0.048553 0.001080 0.004551 -0.009798 -0.003118 0.038095 -0.011656 -0.005977 0.017632 1.799192 1.540585 0.027226 -0.008388 1.816560 -0.440510 2.040430 0.000909 36 H 12.259223 2.747661 9.438656 0.118635 1.036182 0.75474416E+01 0.74024292E+02 1.777881 1.671785 -1.309212 2.274460 0.993673 3.685985 10.782775 0.449717 1.388648 -0.685213 0.030518 0.022898 -0.012147 0.040040 0.001442 -0.003331 -0.004810 0.005094 -0.013673 -0.008016 0.000816 0.007200 1.807106 2.176859 0.410230 -0.142012 1.651774 -0.160408 1.592685 0.000843 37 H 7.106718 10.388404 7.134211 0.120164 1.016206 0.73373731E+01 0.71615251E+02 1.767854 1.657830 -1.323368 2.266607 0.993692 3.716381 10.923519 0.446756 1.404658 -0.681751 -0.017823 0.026874 0.025096 0.040861 -0.003222 -0.000394 0.004267 -0.006195 -0.007667 -0.005032 -0.002408 0.007440 1.808533 1.766877 -0.263558 -0.356140 1.698992 0.397218 1.959732 0.000770 38 H 7.925801 12.240794 9.431294 0.131238 1.022988 0.74570645E+01 0.72261837E+02 1.720011 1.632481 -0.939310 2.463017 0.998387 3.346838 9.448713 0.471634 1.340170 -0.697604 -0.011880 0.040911 -0.018821 0.046573 -0.010083 -0.000134 -0.004908 -0.012941 -0.009905 -0.011183 -0.003465 0.014648 1.738847 1.571674 -0.283842 0.079970 2.080456 -0.270727 1.564411 0.001202 39 H 10.425057 14.453945 2.833069 0.140210 1.060325 0.77293670E+01 0.75650689E+02 1.769826 1.668727 -1.071274 2.406034 0.997131 3.363467 9.574282 0.463211 1.351009 -0.695506 -0.001524 0.023631 -0.042286 0.048465 -0.001069 -0.004722 -0.009728 -0.002522 0.038064 -0.011702 -0.005884 0.017586 1.795915 1.538349 -0.027169 0.008308 1.813191 -0.438843 2.036206 0.000955 40 H 12.259236 11.977219 5.286237 0.119919 1.031285 0.75029270E+01 0.73465278E+02 1.771127 1.666005 -1.298087 2.279626 0.993883 3.673011 10.729355 0.450922 1.387244 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0.51614854E+04 6.852668 5.628924 -0.115923 2.019461 0.999688 22.491146 63.775323 0.617789 0.477735 -1.013086 -0.005401 0.005241 -0.007529 0.010646 0.039183 -0.026557 -0.067366 -0.067834 -0.032435 -0.057646 -0.045504 0.103150 7.349758 8.009244 -1.377153 0.483899 6.343143 2.683924 7.696885 0.000556 44 C 12.918297 6.577310 3.754848 0.003084 26.554698 0.35991125E+03 0.81076863E+04 7.783089 6.398913 0.213176 2.074168 0.999598 27.209486 77.707706 0.637318 0.426627 -1.053013 -0.087750 0.004889 -0.013924 0.088982 0.043816 0.007462 -0.030009 -0.079747 0.083465 -0.076759 0.013329 0.063430 8.300442 10.830263 -1.795507 0.737939 6.664618 1.926491 7.406445 -0.002033 45 C 4.032408 5.922347 3.369056 0.178385 28.441356 0.35215893E+03 0.78115551E+04 8.066529 6.309024 0.303455 2.113539 0.999585 25.000503 68.575574 0.651464 0.423855 -1.065320 0.092902 0.006943 0.059823 0.110715 -0.003531 0.045029 0.026009 0.093547 0.005574 -0.063802 -0.011156 0.074958 8.977101 11.502773 -0.919323 1.899116 6.935415 2.675012 8.493114 0.006368 46 C 4.000404 5.105117 2.301501 0.013099 26.449882 0.35297319E+03 0.79234199E+04 7.791961 6.350358 0.091242 2.034308 0.999626 27.195081 77.870463 0.636868 0.428436 -1.050488 -0.050850 -0.028294 -0.060912 0.084241 0.017271 -0.030808 -0.074781 -0.010147 -0.079991 -0.084642 -0.002683 0.087325 8.383613 9.348039 -0.551664 1.727372 6.706345 2.931522 9.096454 -0.004896 47 C 10.070013 12.237406 13.896912 0.008354 26.337516 0.36757690E+03 0.83443589E+04 7.812266 6.514534 0.062347 2.023981 0.999428 27.537864 79.577807 0.623177 0.432962 -1.046594 0.077303 -0.033051 0.011034 0.084793 0.041544 -0.015330 0.063758 -0.030791 0.063406 -0.082410 0.002417 0.079993 8.260065 10.068488 -1.017212 -0.129228 7.221207 -2.720681 7.490498 -0.003525 48 C 5.747586 10.651391 2.404870 0.012744 26.182900 0.35846750E+03 0.80806313E+04 7.752837 6.426549 0.118212 2.044938 0.999346 27.269590 78.334882 0.628888 0.432053 -1.047927 0.064077 0.007057 -0.059907 0.088003 -0.007623 0.055213 -0.027317 -0.013752 -0.099392 -0.074474 0.013498 0.060976 8.263365 7.907138 1.731300 -2.777578 7.816309 0.948239 9.066648 -0.002502 49 C 11.783181 8.993661 12.837162 0.587950 20.144345 0.24934299E+03 0.51768710E+04 6.857171 5.632123 -0.110223 2.021047 0.999710 22.512614 63.809603 0.618383 0.477066 -1.013638 -0.004587 -0.003616 0.007972 0.009883 -0.040371 0.026116 -0.067171 -0.068886 -0.031582 -0.057324 -0.046364 0.103687 7.355287 8.014750 1.380091 -0.482500 6.348221 2.687409 7.702889 -0.000863 50 C 12.918294 8.147570 10.970045 0.005527 26.493111 0.35888617E+03 0.80781587E+04 7.770032 6.388886 0.218928 2.076466 0.999604 27.159517 77.513025 0.638007 0.426506 -1.053175 -0.088306 -0.004973 0.014918 0.089695 -0.043731 -0.008968 -0.030418 -0.078208 0.082868 -0.076739 0.013819 0.062921 8.286159 10.810754 1.791817 -0.736945 6.653294 1.922791 7.394430 0.000477 51 C 14.033406 8.802533 11.355837 0.179483 28.442461 0.35222018E+03 0.78133802E+04 8.067404 6.310229 0.308811 2.115201 0.999574 25.001564 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-0.061793 0.129137 5.443207 7.691044 0.850718 -2.309075 3.967369 -0.263231 4.671208 0.001945 161 F 8.066807 1.401809 1.401810 -0.148917 14.510973 0.18912593E+03 0.34518727E+04 4.531362 4.107887 1.030056 2.568071 0.999325 18.610728 40.687324 1.002964 0.334593 -1.175853 0.101019 0.012273 0.012177 0.102488 0.022363 0.022380 -0.002253 0.194850 -0.194732 -0.072148 -0.062687 0.134835 4.740004 7.078245 0.360670 0.360809 3.570838 0.101136 3.570929 0.001776 162 F 18.067814 13.323071 13.323083 -0.146922 14.445459 0.18809601E+03 0.34281712E+04 4.516403 4.095717 1.037266 2.572088 0.999374 18.575303 40.572351 1.004874 0.334435 -1.176068 0.101900 -0.012511 -0.012804 0.103461 -0.022590 -0.022499 -0.001818 0.195891 -0.195822 -0.072124 -0.063473 0.135597 4.723501 7.049367 -0.358733 -0.358318 3.560630 0.100924 3.560506 0.001071 163 F 5.566558 5.960631 8.764256 -0.149375 14.499200 0.18893502E+03 0.34473792E+04 4.528337 4.105029 1.032034 2.569005 0.999367 18.606964 40.667806 1.003641 0.334465 -1.176013 0.101165 -0.012649 0.012295 0.102691 -0.023176 0.022889 0.002379 0.194990 -0.195557 -0.072657 -0.062664 0.135321 4.736963 7.073669 -0.360351 0.360636 3.568597 -0.100942 3.568623 0.001667 164 F 5.566563 8.764249 5.960637 -0.149123 14.494283 0.18885470E+03 0.34455331E+04 4.527290 4.104125 1.032430 2.569278 0.999368 18.603771 40.658035 1.003767 0.334460 -1.176022 0.101106 0.012165 -0.012364 0.102583 0.022880 -0.023205 0.002369 0.195267 -0.194844 -0.072661 -0.062684 0.135345 4.735846 7.071756 0.360432 -0.360404 3.567895 -0.100847 3.567886 0.001669 165 F 14.236422 4.211608 10.513279 -0.136803 15.780082 0.20163438E+03 0.37252145E+04 4.795160 4.230256 1.321360 2.690672 0.999632 18.264587 39.672624 0.996138 0.332813 -1.181960 0.076789 -0.047453 0.047569 0.102035 -0.069804 0.070051 -0.037165 0.069021 -0.069312 -0.070076 -0.060194 0.130270 5.164377 6.741596 -1.402165 1.403156 4.375407 -0.866289 4.376129 0.002178 166 F 14.236433 10.513272 4.211614 -0.136429 15.768884 0.20145838E+03 0.37211190E+04 4.792795 4.228297 1.322196 2.691190 0.999631 18.258974 39.654844 0.996416 0.332795 -1.181985 0.076671 0.047536 -0.047110 0.101772 0.070022 -0.069827 -0.037006 0.068950 -0.068442 -0.070189 -0.059944 0.130133 5.161716 6.737432 1.402103 -1.401431 4.374122 -0.865835 4.373595 0.001449 167 F 16.736680 11.574050 11.574060 -0.139329 15.969430 0.20454264E+03 0.37935267E+04 4.838862 4.265190 1.208209 2.646403 0.999645 18.350959 39.972451 0.990200 0.333522 -1.181011 0.075315 -0.047395 -0.047659 0.100946 -0.069804 -0.069781 0.037007 0.068017 -0.068268 -0.070066 -0.059700 0.129766 5.214112 6.812693 -1.422178 -1.421794 4.415015 0.877496 4.414628 0.002244 168 F 6.735675 3.150830 3.150833 -0.138005 15.804555 0.20199763E+03 0.37336048E+04 4.799905 4.233961 1.321311 2.690539 0.999652 18.277670 39.709955 0.995739 0.332796 -1.181975 0.075603 0.046960 0.046982 0.100640 0.069511 0.069510 0.036780 0.068885 -0.068855 -0.069735 -0.059739 0.129474 5.169848 6.749583 1.405010 1.405013 4.379937 0.867654 4.380025 0.002261 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.410927 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= 3711 The rms potential error without charges in kcal/mol is= 4.47254 The rms potential error with partial charges in kcal/mol is= 0.55002 The RRMSE value at monopole order= 0.12298 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54003 The RRMSE value at monopole order with cloud penetration is= 0.12074 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54966 The RRMSE value at dipole order= 0.12290 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53332 The RRMSE value at dipole order with cloud penetration= 0.11924 ****************************************************** 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.