54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.921300 0.000000 0.000000 }, { 1.301372 10.722415 0.000000 }, { -2.460664 -0.000001 12.571139 }] Cu 0.739696 8.409912 2.848369 0.787714 Cu 2.549652 3.048703 9.722770 0.785784 H 3.230590 5.646423 8.304494 0.099311 H 2.660005 6.747615 6.368539 0.129122 H -0.155079 3.928692 5.712326 0.131406 H 0.491863 2.913280 7.673423 0.095789 H -0.272806 1.016484 10.137366 0.101092 H 1.835500 10.322468 11.761558 0.135048 H 0.173106 0.984318 1.704646 0.129379 H 4.415654 2.435060 0.047770 0.097996 H 0.119258 0.285216 4.266645 0.097696 H -0.451331 1.386408 6.202600 0.128725 H 2.956256 9.289900 6.858813 0.131185 H 3.603202 8.274487 4.897716 0.095781 H 2.838539 6.377692 2.433773 0.103514 H 3.645476 4.961261 0.809581 0.135694 H 3.284432 6.345524 10.866493 0.127863 H 2.605676 7.796267 12.523369 0.097162 C 2.547384 5.292583 7.765193 0.078307 C 2.210382 5.958445 6.610659 -0.151754 C 1.197801 5.453420 5.805101 0.039293 C 0.545047 4.292182 6.222462 -0.157233 C 0.941892 3.689582 7.392835 0.084880 C 0.763365 6.176111 4.529633 0.557885 C -0.683402 1.011123 10.983907 0.093360 C -0.201256 0.154402 11.949873 -0.151059 C 1.660302 0.108296 0.631574 0.029919 C 0.603794 0.976812 0.868917 -0.146364 C 2.651906 1.831387 12.434616 0.078112 C 3.436667 9.878561 1.705904 0.580982 C 0.737423 10.653791 4.805946 0.080590 C -0.900953 0.597238 5.960480 -0.151294 C 3.007764 0.092212 6.766038 0.037849 C 3.656383 9.653390 6.348677 -0.156584 C 4.053231 9.050790 5.178304 0.085638 C 2.573325 0.814903 8.041506 0.557970 C 2.427945 6.372331 1.587232 0.087749 C 2.910093 5.515610 0.621266 -0.150394 C -0.149674 5.469503 11.939565 0.028507 C -1.206182 6.338019 11.702222 -0.143093 C 0.841956 7.192596 0.136523 0.081053 C 0.325321 4.517353 10.865235 0.575906 N 1.942797 4.159224 8.153641 -0.186911 N -1.725141 1.843182 11.206165 -0.208681 N 5.054137 9.520432 4.417498 -0.188218 N 1.386206 7.204391 1.364974 -0.209085 O 1.448081 7.203318 4.248291 -0.544155 O 4.723488 5.741853 3.898813 -0.562592 O 4.627428 9.459314 1.552536 -0.563531 O 2.675609 9.584767 2.635414 -0.577039 O 3.258040 1.842110 8.322848 -0.543623 O 1.612147 0.380645 8.672326 -0.562544 O 1.516081 4.098106 11.018603 -0.559981 O -0.435735 4.223558 9.935725 -0.574127 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 0.739696 8.409912 2.848369 0.787714 65.556276 0.11131224E+04 0.30845213E+05 13.907783 11.427329 1.219313 2.305354 0.994585 41.762383 103.483631 0.502439 0.439924 -1.126535 0.054583 0.037866 -0.000700 0.066435 -0.017094 0.053378 -0.077240 0.034731 0.043072 -0.089270 -0.015253 0.104523 16.388454 13.577900 -4.406900 -1.075349 16.313861 1.207711 19.273599 0.736058 2 Cu 2.549652 3.048703 9.722770 0.785784 65.705613 0.11163414E+04 0.30958731E+05 13.930850 11.445646 1.221266 2.305045 0.994516 41.815774 103.678275 0.501886 0.440063 -1.126374 0.056068 0.036190 0.000832 0.066738 -0.017706 -0.053281 0.076340 0.036506 0.041974 -0.088665 -0.015367 0.104032 16.416066 13.596380 -4.412231 1.077977 16.339680 -1.210976 19.312137 0.735633 3 H 3.230590 5.646423 8.304494 0.099311 1.130913 0.82014276E+01 0.80824158E+02 1.776894 1.661255 -0.998550 2.399115 0.997872 3.515806 9.784852 0.492538 1.261869 -0.713124 0.035969 0.021386 0.022153 0.047349 0.015776 0.006875 0.000455 -0.004211 -0.018011 -0.015585 -0.004277 0.019862 1.822612 1.997224 0.229511 0.510133 1.528340 0.123314 1.942273 0.000748 4 H 2.660005 6.747615 6.368539 0.129122 0.960780 0.66862616E+01 0.63574114E+02 1.683477 1.566616 -1.133781 2.353351 0.995539 3.587362 10.307584 0.467990 1.376490 -0.687233 0.018056 0.031124 -0.011867 0.037889 0.009884 0.005089 -0.003162 -0.007859 -0.011293 -0.012745 0.000223 0.012522 1.745077 1.588781 0.421966 -0.106125 2.143184 -0.359332 1.503264 0.000743 5 H -0.155079 3.928692 5.712326 0.131406 1.098793 0.83027072E+01 0.82373792E+02 1.764556 1.691157 -1.129137 2.351823 0.996544 3.525595 9.963181 0.477922 1.291752 -0.706381 -0.028994 -0.014417 -0.019807 0.037958 0.013347 0.005653 0.002031 0.004256 -0.009161 -0.012530 -0.004127 0.016657 1.778420 1.934135 0.285751 0.346195 1.697014 0.090009 1.704109 0.000413 6 H 0.491863 2.913280 7.673423 0.095789 1.024898 0.72411156E+01 0.70728392E+02 1.792825 1.654816 -1.428878 2.192503 0.992648 4.004690 11.931984 0.442173 1.418160 -0.677376 -0.026501 -0.035568 0.013572 0.046385 0.006446 0.003968 -0.004327 -0.007300 -0.007845 -0.010286 0.001254 0.009031 1.873357 1.768647 0.471297 -0.122135 2.254718 -0.265734 1.596705 0.000722 7 H -0.272806 1.016484 10.137366 0.101092 1.128765 0.81582706E+01 0.81843619E+02 1.888612 1.739584 -1.440711 2.185601 0.992923 4.028691 12.041984 0.438930 1.390990 -0.682779 0.021010 -0.006681 -0.043394 0.048674 -0.008870 -0.005067 0.001601 -0.011358 0.023375 -0.015038 0.003635 0.011403 1.965930 1.812951 -0.024295 -0.441102 1.485644 -0.123198 2.599195 0.000312 8 H 1.835500 10.322468 11.761558 0.135048 1.015747 0.75038644E+01 0.72858112E+02 1.704504 1.631071 -1.008543 2.415707 0.997730 3.433988 9.716869 0.474484 1.329511 -0.698721 0.031461 -0.022610 -0.009778 0.039957 -0.012277 -0.009438 0.001494 0.004785 -0.001460 -0.014336 -0.002516 0.016852 1.726146 1.957054 -0.429483 -0.086580 1.744164 -0.035054 1.477220 0.000542 9 H 0.173106 0.984318 1.704646 0.129379 1.058020 0.77816458E+01 0.75765127E+02 1.705282 1.624599 -1.105742 2.365311 0.996842 3.420393 9.494028 0.494602 1.271898 -0.710976 -0.020153 -0.001618 0.033653 0.039259 -0.011092 -0.008747 0.002302 0.008891 0.019372 -0.015647 -0.000676 0.016324 1.725313 1.592226 0.000483 -0.350445 1.434579 -0.131653 2.149134 0.000354 10 H 4.415654 2.435060 0.047770 0.097996 1.098823 0.79629682E+01 0.78307994E+02 1.774790 1.659975 -1.010188 2.391474 0.997520 3.609088 10.207605 0.479972 1.297655 -0.704443 -0.034152 0.030526 0.014674 0.048099 -0.012411 -0.012671 0.003256 0.009089 0.017518 -0.017324 -0.003435 0.020758 1.829161 2.024935 -0.585301 -0.065875 2.010140 0.004383 1.452408 0.000575 11 H 0.119258 0.285216 4.266645 0.097696 1.135235 0.82387270E+01 0.81274662E+02 1.780418 1.664224 -0.987692 2.402942 0.998033 3.523606 9.807926 0.492511 1.260651 -0.713378 0.037024 0.020956 -0.022915 0.048323 0.016190 -0.006851 -0.000229 -0.005138 -0.018024 -0.016090 -0.004145 0.020235 1.826368 2.001690 0.230358 -0.511999 1.531041 -0.123796 1.946374 0.000748 12 H -0.451331 1.386408 6.202600 0.128725 0.963046 0.67052650E+01 0.63795239E+02 1.685439 1.568295 -1.131100 2.353961 0.995670 3.591351 10.319773 0.468019 1.375532 -0.687404 0.018066 0.031067 0.012159 0.037939 0.010097 -0.005017 0.003122 -0.008218 -0.011555 -0.012851 0.000021 0.012830 1.747178 1.590582 0.422794 0.106326 2.146068 0.360014 1.504884 0.000743 13 H 2.956256 9.289900 6.858813 0.131185 1.099052 0.83052106E+01 0.82401698E+02 1.764362 1.691040 -1.122478 2.354710 0.996642 3.527196 9.966650 0.478115 1.291185 -0.706486 -0.029243 -0.014284 0.019592 0.037987 0.013472 -0.005704 -0.002105 0.004137 -0.008648 -0.012706 -0.004033 0.016739 1.778194 1.933819 0.285598 -0.346049 1.696803 -0.089923 1.703961 0.000412 14 H 3.603202 8.274487 4.897716 0.095781 1.028046 0.72688131E+01 0.71078717E+02 1.797356 1.658558 -1.434850 2.189431 0.992580 4.015244 11.976748 0.441368 1.419153 -0.677144 -0.026993 -0.035717 -0.013551 0.046776 0.006171 -0.004012 0.004461 -0.007487 -0.007749 -0.010251 0.001346 0.008905 1.878335 1.773196 0.473473 0.122752 2.261437 0.266999 1.600373 0.000722 15 H 2.838539 6.377692 2.433773 0.103514 1.124650 0.81283858E+01 0.81529268E+02 1.889794 1.740813 -1.463804 2.177284 0.992747 4.029299 12.071834 0.436783 1.398077 -0.681408 0.020527 -0.006237 0.042703 0.047789 -0.009103 0.004984 -0.001795 -0.011465 0.022454 -0.015060 0.003567 0.011493 1.967143 1.814250 -0.024403 0.440962 1.486853 0.123408 2.600326 0.000312 16 H 3.645476 4.961261 0.809581 0.135694 1.013428 0.74819052E+01 0.72591906E+02 1.701940 1.628714 -1.000852 2.418772 0.997865 3.429785 9.701527 0.474812 1.329562 -0.698712 0.031666 -0.022079 0.009734 0.039811 -0.012463 0.009497 -0.001549 0.004821 -0.001406 -0.014502 -0.002555 0.017057 1.723529 1.953853 -0.428525 0.086302 1.741593 0.035007 1.475142 0.000542 17 H 3.284432 6.345524 10.866493 0.127863 1.063768 0.78303378E+01 0.76312650E+02 1.706505 1.625718 -1.092637 2.368703 0.997006 3.428562 9.502747 0.496534 1.265730 -0.712266 -0.020556 -0.001081 -0.033786 0.039563 -0.011080 0.009221 -0.002094 0.008743 0.020650 -0.015960 -0.000725 0.016685 1.726542 1.593395 0.000453 0.350860 1.435505 0.131696 2.150726 0.000355 18 H 2.605676 7.796267 12.523369 0.097162 1.098193 0.79538073E+01 0.78166190E+02 1.771545 1.657027 -1.003386 2.394198 0.997600 3.604090 10.177670 0.481445 1.294540 -0.705130 -0.034461 0.030488 -0.015156 0.048444 -0.012426 0.012478 -0.003073 0.008815 0.016533 -0.017195 -0.003235 0.020430 1.825747 2.021173 -0.583956 0.065811 2.006267 -0.004565 1.449800 0.000575 19 C 2.547384 5.292583 7.765193 0.078307 26.692524 0.33528049E+03 0.74079022E+04 7.840154 6.165158 0.273887 2.104279 0.999797 26.084098 73.378317 0.652090 0.425120 -1.055688 -0.026305 -0.046446 -0.006306 0.053749 -0.003575 -0.013791 0.033091 0.023495 -0.057715 -0.046021 0.011824 0.034196 8.777468 7.503029 1.582884 2.063542 8.732197 -3.190098 10.097179 -0.000080 20 C 2.210382 5.958445 6.610659 -0.151754 33.068742 0.44513294E+03 0.10537036E+05 8.996666 7.077463 0.121659 2.016149 0.999598 29.391670 85.051224 0.613170 0.421985 -1.059663 0.000663 -0.015287 -0.013113 0.020152 0.000879 -0.017303 0.003969 -0.010177 -0.036552 -0.024505 0.010590 0.013915 10.094840 8.619242 1.494996 2.735697 9.948437 -4.011938 11.716840 0.004220 21 C 1.197801 5.453420 5.805101 0.039293 35.210995 0.43050293E+03 0.10028734E+05 9.392692 6.940771 0.067020 2.034483 0.999267 26.602815 74.477661 0.626564 0.419634 -1.069313 0.015328 -0.024653 0.028637 0.040777 -0.007566 -0.024641 0.020304 0.019451 -0.042485 -0.034870 -0.002807 0.037677 11.198107 8.638092 1.431130 2.790085 11.495087 -5.630610 13.461141 0.004906 22 C 0.545047 4.292182 6.222462 -0.157233 32.359957 0.44115689E+03 0.10434928E+05 8.872530 7.047048 0.075567 2.000311 0.999493 29.609879 86.064346 0.613419 0.422136 -1.058003 0.003419 0.011763 0.002315 0.012466 0.000206 -0.011284 0.021855 0.022102 0.004085 -0.029256 0.005322 0.023934 9.902620 8.038468 2.000674 1.624408 10.850805 -4.189196 10.818586 0.004600 23 C 0.941892 3.689582 7.392835 0.084880 27.877497 0.36727076E+03 0.83575866E+04 8.302275 6.618103 -0.156153 1.963478 0.998768 27.106406 79.101197 0.601866 0.447210 -1.035434 0.024790 0.041176 0.018986 0.051677 -0.008725 -0.034280 0.032032 0.021306 -0.102632 -0.060071 0.006327 0.053744 9.249965 8.436605 1.809215 2.318687 9.184309 -2.712207 10.128980 -0.001271 24 C 0.763365 6.176111 4.529633 0.557885 23.331316 0.26119720E+03 0.54772353E+04 7.542345 5.748732 -0.111367 2.014424 0.998965 23.012786 65.198614 0.615611 0.474468 -1.016707 0.004948 0.033301 -0.049311 0.059708 -0.045954 -0.061806 0.050382 0.015195 -0.048634 -0.068071 -0.038419 0.106490 8.703135 7.379959 1.317096 1.914940 8.805670 -3.455570 9.923778 -0.000150 25 C -0.683402 1.011123 10.983907 0.093360 27.989601 0.36029143E+03 0.81651356E+04 8.351327 6.570071 -0.194105 1.958399 0.997815 26.908706 78.538925 0.601560 0.449280 -1.033530 -0.038928 0.013126 0.024383 0.047773 0.028299 0.000467 0.041918 -0.007325 -0.037691 -0.050664 -0.002324 0.052988 9.390433 8.740181 -3.108540 -0.231542 8.302215 -3.014836 11.128902 -0.001270 26 C -0.201256 0.154402 11.949873 -0.151059 31.895255 0.43620437E+03 0.10275262E+05 8.760663 6.982714 0.128188 2.019574 0.999680 29.278869 84.564813 0.620317 0.419170 -1.061257 -0.009146 0.002862 0.004227 0.010474 -0.000523 -0.004131 0.019850 0.003616 -0.037995 -0.025997 0.007699 0.018298 9.773866 8.472848 -2.641484 -0.179215 8.849181 -4.150627 11.999571 0.003194 27 C 1.660302 0.108296 0.631574 0.029919 34.332053 0.42887957E+03 0.99796535E+04 9.213808 6.918785 0.074124 2.037483 0.999409 26.575775 74.315444 0.628884 0.418558 -1.070195 -0.019081 0.018995 -0.030309 0.040540 0.028523 0.003932 0.020411 0.032346 -0.063934 -0.038537 -0.007825 0.046362 10.869764 9.427353 -3.825622 0.344150 10.635882 -5.117085 12.546055 0.003659 28 C 0.603794 0.976812 0.868917 -0.146364 31.557103 0.43444481E+03 0.10214089E+05 8.666897 6.961041 0.084394 2.001480 0.999607 29.290799 84.264432 0.622868 0.418259 -1.062810 -0.005772 -0.016732 -0.010002 0.020330 0.014148 -0.009575 0.020078 0.011004 0.013478 -0.031100 0.011681 0.019419 9.592675 8.853452 -3.375504 0.037840 9.535707 -3.614549 10.388865 0.004540 29 C 2.651906 1.831387 12.434616 0.078112 26.863892 0.34977444E+03 0.78216240E+04 7.923295 6.337134 0.165839 2.065629 0.999761 26.475459 75.282545 0.636163 0.430555 -1.050822 0.032128 -0.016247 -0.035720 0.050716 0.017286 -0.015068 0.029732 -0.006434 -0.087897 -0.050911 0.014501 0.036411 8.778683 7.863615 -2.953087 -0.298020 8.621485 -2.919174 9.850948 -0.000134 30 C 3.436667 9.878561 1.705904 0.580982 23.682265 0.24892041E+03 0.51634332E+04 7.606543 5.611537 -0.035396 2.044293 0.999380 22.642053 64.047264 0.622434 0.474389 -1.015551 0.028849 -0.038717 0.041621 0.063746 0.036101 0.021029 0.080198 -0.072566 -0.007599 -0.066647 -0.045207 0.111855 8.942612 10.400636 -1.904207 -0.587819 7.355848 -3.372323 9.071351 0.000392 31 C 0.737423 10.653791 4.805946 0.080590 26.648850 0.33455715E+03 0.73879327E+04 7.831281 6.158030 0.278149 2.105690 0.999797 26.058406 73.286349 0.652543 0.425055 -1.055728 -0.025199 -0.044758 0.005500 0.051658 -0.001682 0.015267 -0.032906 0.022709 -0.057768 -0.046411 0.012705 0.033705 8.767407 7.496692 1.581906 -2.062988 8.720799 3.183449 10.084730 -0.000088 32 C -0.900953 0.597238 5.960480 -0.151294 33.052241 0.44481766E+03 0.10527573E+05 8.993360 7.074652 0.123843 2.017070 0.999608 29.381727 85.010793 0.613339 0.421948 -1.059699 -0.000541 -0.014558 0.013470 0.019841 0.001413 0.017501 -0.003967 -0.011548 -0.039108 -0.025395 0.011638 0.013757 10.091170 8.616511 1.495391 -2.734427 9.945455 4.010019 11.711544 0.004222 33 C 3.007764 0.092212 6.766038 0.037849 35.235543 0.43086964E+03 0.10039016E+05 9.394926 6.942166 0.066009 2.034298 0.999316 26.615701 74.510570 0.626737 0.419445 -1.069475 0.015616 -0.025371 -0.027653 0.040647 -0.005934 0.025499 -0.019982 0.019822 -0.042628 -0.035652 -0.001694 0.037346 11.200950 8.640571 1.431855 -2.790872 11.498090 5.631923 13.464189 0.004896 34 C 3.656383 9.653390 6.348677 -0.156584 32.360342 0.44112232E+03 0.10434755E+05 8.876846 7.050133 0.071998 1.999153 0.999496 29.605845 86.078132 0.612796 0.422539 -1.057665 0.004467 0.011538 -0.001262 0.012437 0.000465 0.010917 -0.021371 0.021942 0.000435 -0.028837 0.005886 0.022951 9.907851 8.041342 2.001139 -1.624610 10.857053 4.193345 10.825159 0.004601 35 C 4.053231 9.050790 5.178304 0.085638 27.852093 0.36680327E+03 0.83438457E+04 8.293742 6.610590 -0.148939 1.965998 0.998811 27.093252 79.034335 0.602691 0.446764 -1.035747 0.025240 0.042103 -0.019626 0.052867 -0.009259 0.033596 -0.032198 0.021579 -0.106807 -0.060619 0.006599 0.054020 9.240752 8.427754 1.809635 -2.313768 9.177979 2.710273 10.116522 -0.001281 36 C 2.573325 0.814903 8.041506 0.557970 23.312898 0.26094884E+03 0.54708652E+04 7.539952 5.747081 -0.118983 2.012441 0.999014 23.000566 65.162495 0.615510 0.474647 -1.016585 0.004451 0.032364 0.047121 0.057338 -0.045731 0.063085 -0.050586 0.015053 -0.046350 -0.068795 -0.038513 0.107309 8.700270 7.377343 1.316585 -1.914340 8.803013 3.454391 9.920454 -0.000143 37 C 2.427945 6.372331 1.587232 0.087749 28.134301 0.36264676E+03 0.82326113E+04 8.379412 6.590804 -0.196252 1.956598 0.997870 27.006097 78.912642 0.600659 0.449184 -1.033497 -0.040159 0.013184 -0.025224 0.049222 0.029749 -0.000601 -0.043395 -0.007895 -0.043778 -0.052915 -0.002590 0.055505 9.423227 8.769549 -3.120572 0.229188 8.332550 3.029732 11.167580 -0.001274 38 C 2.910093 5.515610 0.621266 -0.150394 31.892755 0.43605618E+03 0.10271205E+05 8.761349 6.982270 0.138258 2.022561 0.999690 29.275307 84.560415 0.620219 0.419259 -1.061169 -0.011085 0.003424 -0.002379 0.011843 0.000322 0.003736 -0.019526 0.001388 -0.038962 -0.025602 0.007257 0.018345 9.775465 8.471104 -2.640778 0.178082 8.851018 4.154035 12.004273 0.003194 39 C -0.149674 5.469503 11.939565 0.028507 34.366799 0.42940714E+03 0.99948192E+04 9.217986 6.921629 0.074857 2.037403 0.999324 26.596161 74.378790 0.628958 0.418387 -1.070324 -0.015686 0.017070 0.030771 0.038526 0.029798 -0.003327 -0.019698 0.032308 -0.063104 -0.038440 -0.008557 0.046997 10.874792 9.429157 -3.825723 -0.344235 10.640276 5.121122 12.554942 0.003655 40 C -1.206182 6.338019 11.702222 -0.143093 31.520024 0.43381817E+03 0.10197257E+05 8.667652 6.962688 0.079052 2.000278 0.999638 29.266853 84.229494 0.621803 0.419061 -1.062136 -0.003798 -0.018722 0.009872 0.021503 0.013051 0.010097 -0.019426 0.010747 0.016978 -0.030199 0.010793 0.019406 9.592506 8.853807 -3.373994 -0.035380 9.533669 3.612601 10.390043 0.004548 41 C 0.841956 7.192596 0.136523 0.081053 26.784178 0.34851724E+03 0.77857260E+04 7.906372 6.324986 0.169419 2.067348 0.999739 26.418401 75.058461 0.636950 0.430453 -1.050988 0.031023 -0.014997 0.036810 0.050421 0.016878 0.015878 -0.028675 -0.007275 -0.082179 -0.049405 0.014477 0.034928 8.758867 7.847117 -2.945671 0.299074 8.601078 2.909669 9.828405 -0.000141 42 C 0.325321 4.517353 10.865235 0.575906 23.743936 0.24969024E+03 0.51822447E+04 7.611753 5.614792 -0.036778 2.043623 0.999371 22.675216 64.111888 0.623294 0.473475 -1.016268 0.028581 -0.037490 -0.039861 0.061736 0.037090 -0.023380 -0.080222 -0.076736 -0.008291 -0.065478 -0.048626 0.114104 8.949014 10.407513 -1.905941 0.588271 7.360966 3.375540 9.078562 0.000401 43 N 1.942797 4.159224 8.153641 -0.186911 35.788395 0.51859460E+03 0.12528711E+05 9.136335 7.416076 -0.073517 2.007556 0.999026 27.461673 75.742959 0.637494 0.397696 -1.094811 -0.032351 0.063066 -0.112473 0.132944 0.013556 -0.014035 0.038106 0.029444 -0.134066 -0.068099 0.025729 0.042370 10.255687 9.661620 2.307209 2.237392 10.538505 -2.767309 10.566938 0.063400 44 N -1.725141 1.843182 11.206165 -0.208681 36.575064 0.53982466E+03 0.13179586E+05 9.271385 7.567213 -0.040926 2.008362 0.999228 28.051401 77.903262 0.630676 0.397787 -1.094208 0.050242 -0.083774 0.100596 0.140221 0.003849 -0.047600 0.041790 0.000758 -0.037211 -0.068763 0.009965 0.058799 10.366428 10.170157 -3.508313 -1.027230 9.132836 -2.357395 11.796292 0.055834 45 N 5.054137 9.520432 4.417498 -0.188218 35.839001 0.51950327E+03 0.12557574E+05 9.149674 7.426452 -0.076063 2.006207 0.999069 27.484022 75.853415 0.636477 0.398112 -1.094401 -0.031761 0.063593 0.112787 0.133318 0.012779 0.015679 -0.037740 0.029018 -0.134711 -0.068285 0.026458 0.041827 10.271193 9.677377 2.311269 -2.241624 10.553783 2.771562 10.582420 0.063310 46 N 1.386206 7.204391 1.364974 -0.209085 36.578677 0.53987483E+03 0.13180858E+05 9.270774 7.566733 -0.038856 2.009069 0.999247 28.055111 77.908720 0.630813 0.397699 -1.094289 0.051966 -0.084188 -0.098382 0.139525 0.002400 0.046661 -0.041989 0.001303 -0.039899 -0.067876 0.008963 0.058913 10.365839 10.171556 -3.510137 1.026091 9.133975 2.356917 11.791986 0.055899 47 O 1.448081 7.203318 4.248291 -0.544155 42.619243 0.65549380E+03 0.16591780E+05 9.840674 8.060586 -0.050751 2.030589 0.995094 28.334254 76.930723 0.651007 0.371703 -1.126852 -0.010323 -0.025671 -0.014815 0.031386 0.010143 -0.029866 -0.017901 -0.046107 -0.065278 -0.047870 0.001953 0.045916 11.196179 8.594442 2.346021 -0.659109 14.153987 -4.782386 10.840110 0.064916 48 O 4.723488 5.741853 3.898813 -0.562592 31.366834 0.49936323E+03 0.11773565E+05 7.782047 6.878327 0.830045 2.306504 0.997963 27.663180 71.786649 0.731197 0.355288 -1.143052 0.009019 0.004712 0.004301 0.011047 -0.021413 0.011515 0.090980 0.134462 -0.043899 -0.133786 0.055709 0.078077 8.211033 9.846965 1.384482 3.336014 6.145217 0.258763 8.640918 0.000432 49 O 4.627428 9.459314 1.552536 -0.563531 45.732501 0.67108819E+03 0.17062911E+05 10.230832 8.089324 0.017331 2.037732 0.997126 28.765106 77.921435 0.658804 0.365659 -1.133054 -0.026847 -0.001322 0.016594 0.031589 -0.027017 0.019170 0.038780 0.042035 -0.091455 -0.068376 0.018903 0.049473 11.926488 17.713940 -5.553603 1.285292 9.876606 -1.647143 8.188919 0.052868 50 O 2.675609 9.584767 2.635414 -0.577039 42.548683 0.65483867E+03 0.16565511E+05 9.782241 8.068099 0.026374 2.047074 0.994976 28.750904 77.953926 0.649526 0.372769 -1.126423 0.022162 0.002891 0.004808 0.022861 0.062130 -0.036378 0.035666 -0.023711 0.067333 -0.096214 0.042529 0.053685 11.010920 12.960537 2.103100 -4.626964 7.469960 -2.451211 12.602262 -0.000294 51 O 3.258040 1.842110 8.322848 -0.543623 42.605194 0.65525783E+03 0.16584193E+05 9.838142 8.058699 -0.047349 2.031692 0.994889 28.330047 76.913719 0.651141 0.371663 -1.126891 -0.011587 -0.025925 0.014906 0.032071 0.009606 0.029039 0.016861 -0.046008 -0.068684 -0.047438 0.002402 0.045036 11.193068 8.591543 2.344860 0.658255 14.150309 4.781855 10.837351 0.064872 52 O 1.612147 0.380645 8.672326 -0.562544 31.376482 0.49956889E+03 0.11779698E+05 7.783625 6.879826 0.833124 2.307091 0.998029 27.667632 71.803540 0.731100 0.355296 -1.143038 0.008870 0.005530 -0.003785 0.011117 -0.020785 -0.011671 -0.091069 0.134538 -0.047061 -0.133868 0.055495 0.078374 8.212608 9.848084 1.384666 -3.336547 6.146478 -0.258508 8.643262 0.000429 53 O 1.516081 4.098106 11.018603 -0.559981 45.603132 0.66871264E+03 0.16987950E+05 10.214608 8.077441 0.019028 2.039050 0.997027 28.713666 77.756332 0.658970 0.365881 -1.132849 -0.028168 -0.001535 -0.018105 0.033520 -0.027700 -0.019031 -0.037985 0.042509 -0.092141 -0.067985 0.017713 0.050273 11.906328 17.681312 -5.543741 -1.282612 9.861671 1.642954 8.176002 0.052698 54 O -0.435735 4.223558 9.935725 -0.574127 42.448314 0.65289950E+03 0.16503073E+05 9.764618 8.054316 0.038878 2.051175 0.995053 28.716326 77.811028 0.650347 0.372599 -1.126629 0.022515 0.004503 -0.003346 0.023204 0.062651 0.036528 -0.034840 -0.022594 0.067179 -0.096255 0.042819 0.053435 10.990193 12.932268 2.099312 4.617888 7.457252 2.446906 12.581059 -0.000293 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.999777 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= 4141 The rms potential error without charges in kcal/mol is= 3.02744 The rms potential error with partial charges in kcal/mol is= 0.34173 The RRMSE value at monopole order= 0.11288 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33263 The RRMSE value at monopole order with cloud penetration is= 0.10987 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30808 The RRMSE value at dipole order= 0.10176 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29308 The RRMSE value at dipole order with cloud penetration= 0.09681 ****************************************************** 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.