160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.248000 0.000000 0.000000 }, { -3.547655 14.517822 0.000000 }, { 0.000000 0.000000 16.801000 }] Ni -2.912140 12.588258 0.673720 0.770343 Ni 8.838658 9.188475 9.074220 0.770325 Ni 10.612485 1.929564 16.127280 0.770308 Ni -1.138313 5.329347 7.726780 0.770334 H 9.693940 4.941867 0.692201 0.414679 H 6.030570 13.397046 2.451266 0.090017 H 6.065276 11.469079 15.831582 0.106245 H 3.728976 13.540773 2.421024 0.124185 H 3.740520 11.564897 15.710615 0.127506 H 1.715903 13.617717 2.382382 0.127662 H 1.694454 11.776857 15.614849 0.127020 H -0.593598 13.651108 2.303417 0.100043 H -0.630318 11.817507 15.683733 0.099113 H -1.894618 8.172082 1.213032 0.123366 H -2.457738 10.117470 4.724441 0.129688 H -0.982362 6.339933 4.726121 0.130646 H -0.219767 2.317044 9.092701 0.414678 H -0.104052 8.379687 10.851766 0.090015 H -0.138758 10.307654 7.431082 0.106245 H 2.197542 8.235960 10.821524 0.124181 H 2.185997 10.211836 7.310115 0.127503 H 4.210615 8.159016 10.782882 0.127658 H 4.232063 9.999876 7.214349 0.127016 H 6.520115 8.125625 10.703917 0.100042 H 6.556835 9.959226 7.283233 0.099113 H 7.821136 13.604651 9.613532 0.123368 H -2.863744 11.659263 13.124941 0.129688 H 10.456534 0.918978 13.126621 0.130645 H -1.993595 9.575955 16.108799 0.414681 H 1.669775 1.120776 14.349734 0.090026 H 1.635069 3.048743 0.969418 0.106253 H 3.971369 0.977049 14.379976 0.124207 H 3.959825 2.952925 1.090385 0.127550 H 5.984442 0.900105 14.418618 0.127679 H 6.005891 2.740965 1.186151 0.127052 H 8.293943 0.866714 14.497583 0.100050 H 8.330663 2.700315 1.117266 0.099118 H 9.594963 6.345740 15.587968 0.123365 H -1.089917 4.400352 12.076559 0.129684 H 8.682707 8.177889 12.074879 0.130649 H 7.920112 12.200778 7.708299 0.414683 H 7.804397 6.138135 5.949234 0.090020 H 7.839103 4.210168 9.369918 0.106248 H 5.502803 6.281862 5.979476 0.124198 H 5.514348 4.305986 9.490885 0.127543 H 3.489730 6.358806 6.018118 0.127667 H 3.468282 4.517946 9.586651 0.127046 H 1.180230 6.392197 6.097083 0.100044 H 1.143510 4.558596 9.517767 0.099114 H -0.120791 0.913171 7.187468 0.123366 H -0.683911 2.858559 3.676059 0.129684 H -2.756189 13.598844 3.674379 0.130648 C 5.559405 13.028293 1.713702 0.109015 C 5.583933 11.906066 16.525464 0.116652 C 4.187295 13.119756 1.703621 -0.182556 C 4.192572 11.961234 16.444819 -0.185383 C 3.481058 12.589855 0.635078 0.098107 C 1.983671 12.650830 0.624997 0.100382 C 1.265807 13.227188 1.641458 -0.196245 C 1.251572 12.148513 16.367534 -0.196428 C -0.125035 13.238802 1.587695 0.106904 C -0.149739 12.189163 16.412897 0.089901 C -1.746681 8.160468 6.451584 0.583496 C -2.193347 9.339315 2.841049 -0.018638 C -1.839616 8.190955 2.162289 -0.122756 C -2.177124 9.346574 4.245613 -0.112232 C -1.402822 7.057113 2.849450 -0.043219 C -1.747789 8.215635 4.924373 -0.037992 C -1.323308 7.086149 4.248973 -0.131654 C -0.999919 5.831809 2.127007 0.612848 C -2.579145 10.554457 2.074924 0.556799 C 0.367113 8.748440 10.114202 0.109012 C 0.342585 9.870667 8.124964 0.116649 C 1.739223 8.656977 10.104121 -0.182557 C 1.733946 9.815499 8.044319 -0.185389 C 2.445460 9.186878 9.035578 0.098106 C 3.942846 9.125903 9.025497 0.100381 C 4.660711 8.549545 10.041958 -0.196247 C 4.674946 9.628220 7.967034 -0.196430 C 6.051552 8.537931 9.988195 0.106903 C 6.076257 9.587570 8.012397 0.089899 C 7.673198 13.616265 14.852084 0.583496 C 8.119865 12.437418 11.241549 -0.018630 C 7.766133 13.585778 10.562789 -0.122757 C 8.103642 12.430159 12.646113 -0.112233 C 10.876995 0.201798 11.249950 -0.043215 C 7.674307 13.561098 13.324873 -0.037994 C 10.797481 0.172762 12.649473 -0.131658 C 10.474091 1.427102 10.527507 0.612847 C -2.742337 11.222276 10.475424 0.556797 C 2.140940 1.489529 15.087298 0.109026 C 2.116412 2.611756 0.275536 0.116665 C 3.513050 1.398066 15.097379 -0.182541 C 3.507773 2.556588 0.356181 -0.185376 C 4.219287 1.927967 16.165922 0.098118 C 5.716674 1.866992 16.176003 0.100389 C 6.434538 1.290634 15.159542 -0.196235 C 6.448773 2.369309 0.433466 -0.196432 C 7.825380 1.279020 15.213306 0.106909 C 7.850084 2.328659 0.388103 0.089904 C 9.447026 6.357354 10.349416 0.583492 C 9.893692 5.178507 13.959951 -0.018634 C 9.539961 6.326867 14.638711 -0.122756 C 9.877469 5.171248 12.555387 -0.112236 C 9.103167 7.460709 13.951550 -0.043214 C 9.448134 6.302187 11.876627 -0.037992 C 9.023653 7.431673 12.552027 -0.131652 C 8.700264 8.686013 14.673993 0.612848 C -0.968510 3.963365 14.726076 0.556792 C 7.333232 5.769382 6.686798 0.109025 C 7.357760 4.647155 8.676036 0.116662 C 5.961122 5.860845 6.696879 -0.182543 C 5.966399 4.702323 8.756681 -0.185388 C 5.254885 5.330944 7.765422 0.098118 C 3.757499 5.391919 7.775503 0.100387 C 3.039634 5.968277 6.759042 -0.196234 C 3.025399 4.889602 8.833966 -0.196435 C 1.648793 5.979891 6.812805 0.106909 C 1.624088 4.930252 8.788603 0.089904 C 0.027147 0.901557 1.948916 0.583495 C -0.419520 2.080404 5.559451 -0.018633 C -0.065788 0.932044 6.238211 -0.122756 C -0.403297 2.087663 4.154887 -0.112234 C -3.176650 14.316024 5.551050 -0.043214 C 0.026038 0.956724 3.476127 -0.037996 C -3.097136 14.345060 4.151527 -0.131653 C -2.773746 13.090720 6.273493 0.612845 C -0.805318 3.295546 6.325577 0.556790 N 6.265191 12.446129 0.739244 -0.199439 N -0.839500 12.710353 0.601476 -0.182071 N -0.338673 9.330604 9.139744 -0.199439 N 6.766017 9.066380 9.001976 -0.182070 N 1.435154 2.071693 16.061756 -0.199433 N 8.539845 1.807469 16.199524 -0.182061 N 8.039018 5.187218 7.661256 -0.199433 N 0.934328 5.451442 7.799024 -0.182062 O -2.743217 11.644745 2.642797 -0.513736 O 8.540845 10.489126 0.794687 -0.564448 O 8.868857 9.054766 7.061460 -0.540294 O -1.125129 7.209550 6.977455 -0.595073 O -0.199179 5.040588 2.530231 -0.493265 O 9.591105 5.717118 0.997979 -0.529256 O 8.669735 10.131988 11.043297 -0.513741 O -2.614327 11.287607 9.195187 -0.564455 O -2.942340 12.721967 15.461960 -0.540290 O 10.599301 0.049361 15.377955 -0.595073 O 9.673352 2.218323 10.930731 -0.493265 O -0.116932 1.541793 9.398479 -0.529255 O 10.443562 2.873077 14.158203 -0.513742 O -0.840500 4.028696 16.006313 -0.564454 O -1.168512 5.463056 9.739540 -0.540294 O 8.825474 7.308272 9.823545 -0.595073 O 7.899524 9.477234 14.270769 -0.493264 O -1.890760 8.800704 15.803021 -0.529256 O -0.969390 4.385834 5.757703 -0.513743 O 10.314672 3.230215 7.605813 -0.564451 O 10.642685 1.795855 1.339040 -0.540294 O -2.898956 14.468461 1.423045 -0.595073 O -1.973007 12.299499 5.870269 -0.493259 O 7.817277 12.976029 7.402521 -0.529253 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 -2.912140 12.588258 0.673720 0.770343 96.986639 0.17298011E+04 0.53562690E+05 17.274641 13.560163 0.715217 2.103022 0.993672 46.255281 121.486457 0.496221 0.398625 -1.153692 0.012752 0.022149 0.008223 0.026848 -0.009856 0.009481 0.026199 -0.218748 0.191881 -0.142355 0.044615 0.097740 22.548256 27.205847 -2.780033 1.997830 22.784210 -5.364907 17.654709 1.772779 2 Ni 8.838658 9.188475 9.074220 0.770325 96.986499 0.17297948E+04 0.53562536E+05 17.274733 13.560217 0.715218 2.103017 0.993672 46.255596 121.487984 0.496215 0.398630 -1.153687 -0.012753 -0.022149 0.008225 0.026849 -0.009855 -0.009481 -0.026198 -0.218753 0.191886 -0.142358 0.044617 0.097741 22.548418 27.206125 -2.780048 -1.997844 22.784351 5.364949 17.654779 1.772816 3 Ni 10.612485 1.929564 16.127280 0.770308 96.986124 0.17297933E+04 0.53562556E+05 17.274766 13.560282 0.715208 2.103009 0.993672 46.255929 121.489529 0.496209 0.398634 -1.153682 -0.012753 -0.022150 -0.008225 0.026850 -0.009853 0.009481 0.026195 -0.218746 0.191875 -0.142353 0.044617 0.097735 22.548349 27.205664 -2.780047 1.997832 22.784483 -5.365011 17.654900 1.772822 4 Ni -1.138313 5.329347 7.726780 0.770334 96.986323 0.17298001E+04 0.53562687E+05 17.274637 13.560192 0.715205 2.103017 0.993672 46.255357 121.486938 0.496218 0.398627 -1.153690 0.012752 0.022151 -0.008222 0.026849 -0.009856 -0.009480 -0.026197 -0.218746 0.191876 -0.142353 0.044616 0.097737 22.548185 27.205553 -2.780003 -1.997810 22.784282 5.364934 17.654720 1.772842 5 H 9.693940 4.941867 0.692201 0.414679 0.420870 0.23259888E+01 0.17367529E+02 1.060398 0.990889 -1.364236 2.396709 0.999277 2.347482 6.428529 0.518206 1.582973 -0.649010 0.000351 -0.018211 -0.004668 0.018803 0.001765 0.006749 -0.003654 -0.011091 -0.011074 -0.011238 0.002743 0.008495 1.111201 0.867835 -0.000457 -0.003232 1.287458 0.282089 1.178311 0.000050 6 H 6.030570 13.397046 2.451266 0.090017 1.238973 0.90280663E+01 0.91406170E+02 1.902656 1.749391 -1.215638 2.290887 0.994306 3.767461 10.732426 0.475899 1.271189 -0.709682 0.021781 0.018195 0.038752 0.048033 -0.003428 -0.000165 0.008716 0.014127 0.027115 -0.015334 0.002918 0.012416 1.999163 2.138594 0.322862 0.606768 1.677665 0.353444 2.181232 0.000319 7 H 6.065276 11.469079 15.831582 0.106245 1.208275 0.88017456E+01 0.88447334E+02 1.872313 1.731040 -1.091207 2.364810 0.996147 3.599018 10.175136 0.477434 1.276664 -0.709750 0.024355 -0.023559 -0.038620 0.051378 -0.000856 0.001799 0.012344 0.008264 0.031538 -0.015461 -0.001046 0.016507 1.953199 2.079592 -0.303695 -0.520333 1.738547 0.360148 2.041458 0.000275 8 H 3.728976 13.540773 2.421024 0.124185 1.107818 0.82676671E+01 0.80365334E+02 1.653600 1.594165 -0.902525 2.451473 0.998817 3.232057 8.485645 0.546645 1.152696 -0.741019 -0.015584 0.016347 0.029841 0.037424 -0.000595 -0.000693 0.014324 0.013934 0.027722 -0.018885 0.002293 0.016592 1.653036 1.855889 -0.140234 -0.235886 1.408305 0.197129 1.694915 0.000359 9 H 3.740520 11.564897 15.710615 0.127506 1.067615 0.77580342E+01 0.74014552E+02 1.594769 1.529390 -0.869591 2.468977 0.999149 3.142381 8.099232 0.567838 1.130619 -0.746692 -0.015542 -0.016838 -0.028847 0.036840 -0.000465 0.000641 0.014232 0.011618 0.019437 -0.017523 0.002588 0.014935 1.599730 1.758444 0.134862 0.248857 1.396668 0.249402 1.644078 0.000350 10 H 1.715903 13.617717 2.382382 0.127662 1.097133 0.81237305E+01 0.78534031E+02 1.636734 1.575342 -0.897547 2.455582 0.998920 3.193565 8.331695 0.553067 1.145581 -0.742982 0.015333 0.013969 0.029651 0.036186 -0.000717 0.000790 0.014176 0.012445 0.026007 -0.018122 0.001929 0.016193 1.638260 1.839331 0.144531 0.256514 1.384728 0.185470 1.690720 0.000344 11 H 1.694454 11.776857 15.614849 0.127020 1.081124 0.79183218E+01 0.75993855E+02 1.612273 1.548289 -0.917637 2.445807 0.998752 3.179619 8.241845 0.562158 1.135278 -0.745308 0.015567 -0.014756 -0.028838 0.035940 -0.000383 -0.000521 0.012887 0.015579 0.028152 -0.018449 0.003065 0.015384 1.615300 1.772609 -0.118903 -0.249029 1.390442 0.233919 1.682850 0.000333 12 H -0.593598 13.651108 2.303417 0.100043 1.225892 0.89684920E+01 0.90436741E+02 1.885167 1.742800 -1.040716 2.383327 0.996958 3.596037 10.144019 0.478270 1.270010 -0.711543 -0.024308 0.021218 0.039848 0.051273 -0.000052 -0.001719 0.016111 0.009216 0.032882 -0.018841 -0.000953 0.019795 1.967909 2.180623 -0.292905 -0.574135 1.648345 0.307783 2.074758 0.000379 13 H -0.630318 11.817507 15.683733 0.099113 1.224941 0.88879731E+01 0.89119585E+02 1.859062 1.716801 -1.006761 2.396409 0.997470 3.538612 9.843973 0.491210 1.243565 -0.717731 -0.024391 -0.019344 -0.039019 0.049916 0.003711 -0.000754 0.015477 0.011073 0.037289 -0.019997 -0.000026 0.020023 1.939658 2.074811 0.272099 0.519245 1.687361 0.331016 2.056803 0.000399 14 H -1.894618 8.172082 1.213032 0.123366 1.115997 0.78260692E+01 0.76792479E+02 1.792078 1.640993 -1.399817 2.211852 0.993690 3.744011 10.651543 0.483760 1.290331 -0.703937 -0.004013 -0.001247 -0.036842 0.037081 -0.001997 0.000544 0.001885 0.001324 0.008588 -0.004036 0.000534 0.003503 1.889949 1.311803 -0.084359 0.073030 1.688755 -0.057425 2.669289 0.000295 15 H -2.457738 10.117470 4.724441 0.129688 1.173218 0.86509520E+01 0.87130739E+02 1.863795 1.736763 -1.543595 2.153774 0.991908 3.786317 10.950564 0.465104 1.307520 -0.700882 -0.009935 0.033658 0.019473 0.040134 -0.007675 -0.002260 0.004704 0.000750 -0.008178 -0.007385 -0.003445 0.010830 1.931377 1.475004 -0.269878 -0.120715 2.338138 0.297018 1.980989 0.000450 16 H -0.982362 6.339933 4.726121 0.130646 1.085515 0.76077056E+01 0.75394269E+02 1.875622 1.704561 -1.602269 2.121214 0.991728 4.049180 12.238010 0.431538 1.432197 -0.674258 0.015276 -0.030493 0.019039 0.039060 -0.002335 0.004530 -0.003655 -0.001038 -0.007570 -0.006136 -0.000949 0.007086 1.997847 1.595433 -0.334706 0.205254 2.313416 -0.454436 2.084690 -0.000167 17 H -0.219767 2.317044 9.092701 0.414678 0.420862 0.23259391E+01 0.17367083E+02 1.060392 0.990884 -1.364231 2.396715 0.999277 2.347462 6.428482 0.518202 1.582990 -0.649008 -0.000351 0.018211 -0.004668 0.018803 0.001765 -0.006749 0.003654 -0.011090 -0.011074 -0.011238 0.002743 0.008494 1.111194 0.867831 -0.000457 0.003232 1.287449 -0.282086 1.178303 0.000050 18 H -0.104052 8.379687 10.851766 0.090015 1.238983 0.90281611E+01 0.91407413E+02 1.902670 1.749402 -1.215642 2.290884 0.994306 3.767485 10.732528 0.475897 1.271193 -0.709681 -0.021781 -0.018195 0.038752 0.048033 -0.003428 0.000165 -0.008716 0.014127 0.027115 -0.015335 0.002919 0.012416 1.999179 2.138613 0.322866 -0.606776 1.677677 -0.353447 2.181248 0.000317 19 H -0.138758 10.307654 7.431082 0.106245 1.208283 0.88018236E+01 0.88448447E+02 1.872331 1.731056 -1.091206 2.364809 0.996147 3.599047 10.175287 0.477428 1.276677 -0.709747 -0.024355 0.023559 -0.038619 0.051377 -0.000856 -0.001800 -0.012344 0.008265 0.031538 -0.015462 -0.001046 0.016507 1.953220 2.079618 -0.303700 0.520341 1.738564 -0.360152 2.041477 0.000275 20 H 2.197542 8.235960 10.821524 0.124181 1.107843 0.82679177E+01 0.80368444E+02 1.653631 1.594193 -0.902545 2.451463 0.998817 3.232100 8.485816 0.546638 1.152702 -0.741018 0.015584 -0.016347 0.029840 0.037424 -0.000595 0.000693 -0.014324 0.013934 0.027721 -0.018885 0.002294 0.016591 1.653068 1.855929 -0.140238 0.235893 1.408328 -0.197134 1.694946 0.000356 21 H 2.185997 10.211836 7.310115 0.127503 1.067645 0.77583399E+01 0.74018439E+02 1.594823 1.529440 -0.869603 2.468970 0.999149 3.142434 8.099508 0.567816 1.130647 -0.746685 0.015542 0.016838 -0.028847 0.036840 -0.000465 -0.000641 -0.014232 0.011619 0.019437 -0.017523 0.002588 0.014935 1.599785 1.758510 0.134868 -0.248869 1.396711 -0.249415 1.644133 0.000350 22 H 4.210615 8.159016 10.782882 0.127658 1.097158 0.81239733E+01 0.78537014E+02 1.636763 1.575369 -0.897570 2.455570 0.998920 3.193608 8.331858 0.553061 1.145585 -0.742981 -0.015333 -0.013969 0.029651 0.036186 -0.000717 -0.000789 -0.014176 0.012446 0.026005 -0.018122 0.001930 0.016193 1.638289 1.839368 0.144535 -0.256521 1.384750 -0.185475 1.690749 0.000341 23 H 4.232063 9.999876 7.214349 0.127016 1.081151 0.79185906E+01 0.75997257E+02 1.612317 1.548329 -0.917652 2.445799 0.998752 3.179667 8.242077 0.562142 1.135298 -0.745303 -0.015567 0.014756 -0.028838 0.035940 -0.000383 0.000521 -0.012888 0.015579 0.028151 -0.018450 0.003066 0.015384 1.615345 1.772664 -0.118908 0.249039 1.390476 -0.233928 1.682895 0.000333 24 H 6.520115 8.125625 10.703917 0.100042 1.225899 0.89685579E+01 0.90437567E+02 1.885173 1.742806 -1.040720 2.383325 0.996958 3.596054 10.144075 0.478270 1.270008 -0.711543 0.024308 -0.021218 0.039848 0.051273 -0.000052 0.001719 -0.016111 0.009216 0.032882 -0.018842 -0.000953 0.019795 1.967916 2.180634 -0.292907 0.574138 1.648350 -0.307784 2.074764 0.000377 25 H 6.556835 9.959226 7.283233 0.099113 1.224948 0.88880397E+01 0.89120461E+02 1.859072 1.716809 -1.006768 2.396404 0.997470 3.538632 9.844055 0.491208 1.243568 -0.717730 0.024391 0.019343 -0.039019 0.049915 0.003711 0.000754 -0.015477 0.011074 0.037288 -0.019997 -0.000026 0.020023 1.939669 2.074825 0.272101 -0.519249 1.687370 -0.331018 2.056812 0.000399 26 H 7.821136 13.604651 9.613532 0.123368 1.115996 0.78260625E+01 0.76792472E+02 1.792083 1.640998 -1.399822 2.211850 0.993690 3.744017 10.651598 0.483756 1.290340 -0.703935 0.004012 0.001247 -0.036842 0.037080 -0.001997 -0.000544 -0.001885 0.001324 0.008588 -0.004036 0.000533 0.003503 1.889956 1.311807 -0.084360 -0.073031 1.688761 0.057426 2.669299 0.000295 27 H -2.863744 11.659263 13.124941 0.129688 1.173220 0.86509784E+01 0.87131080E+02 1.863798 1.736766 -1.543600 2.153772 0.991908 3.786323 10.950590 0.465104 1.307521 -0.700881 0.009935 -0.033658 0.019473 0.040134 -0.007674 0.002260 -0.004704 0.000750 -0.008177 -0.007385 -0.003445 0.010830 1.931381 1.475006 -0.269878 0.120715 2.338143 -0.297018 1.980993 0.000450 28 H 10.456534 0.918978 13.126621 0.130645 1.085530 0.76078284E+01 0.75395785E+02 1.875637 1.704573 -1.602280 2.121207 0.991728 4.049214 12.238134 0.431537 1.432194 -0.674259 -0.015276 0.030492 0.019039 0.039059 -0.002335 -0.004530 0.003656 -0.001038 -0.007568 -0.006136 -0.000950 0.007086 1.997863 1.595444 -0.334711 -0.205257 2.313437 0.454442 2.084708 -0.000167 29 H -1.993595 9.575955 16.108799 0.414681 0.420860 0.23259221E+01 0.17366920E+02 1.060386 0.990879 -1.364219 2.396721 0.999277 2.347450 6.428437 0.518205 1.582987 -0.649008 -0.000351 0.018211 0.004668 0.018803 0.001765 0.006749 -0.003654 -0.011090 -0.011074 -0.011238 0.002744 0.008494 1.111188 0.867827 -0.000457 -0.003232 1.287441 0.282083 1.178296 0.000050 30 H 1.669775 1.120776 14.349734 0.090026 1.238985 0.90281568E+01 0.91407071E+02 1.902644 1.749380 -1.215665 2.290874 0.994305 3.767452 10.732306 0.475910 1.271160 -0.709688 -0.021781 -0.018196 -0.038751 0.048033 -0.003428 -0.000166 0.008716 0.014128 0.027114 -0.015334 0.002919 0.012416 1.999148 2.138572 0.322858 0.606762 1.677655 0.353442 2.181219 0.000318 31 H 1.635069 3.048743 0.969418 0.106253 1.208285 0.88017842E+01 0.88447265E+02 1.872269 1.731001 -1.091239 2.364793 0.996147 3.598980 10.174794 0.477460 1.276602 -0.709763 -0.024356 0.023558 0.038619 0.051377 -0.000855 0.001800 0.012344 0.008264 0.031536 -0.015461 -0.001046 0.016507 1.953152 2.079530 -0.303685 -0.520316 1.738511 0.360140 2.041415 0.000274 32 H 3.971369 0.977049 14.379976 0.124207 1.107738 0.82668427E+01 0.80354654E+02 1.653452 1.594030 -0.902506 2.451482 0.998818 3.231927 8.484934 0.546701 1.152616 -0.741038 0.015583 -0.016350 -0.029839 0.037424 -0.000595 -0.000694 0.014323 0.013933 0.027728 -0.018884 0.002292 0.016592 1.652887 1.855705 -0.140217 -0.235856 1.408193 0.197103 1.694762 0.000359 33 H 3.959825 2.952925 1.090385 0.127550 1.067455 0.77564441E+01 0.73994332E+02 1.594474 1.529123 -0.869533 2.469002 0.999150 3.142137 8.097877 0.567959 1.130455 -0.746732 0.015541 0.016836 0.028846 0.036839 -0.000465 0.000641 0.014233 0.011613 0.019438 -0.017522 0.002585 0.014937 1.599429 1.758086 0.134823 0.248785 1.396432 0.249330 1.643770 0.000350 34 H 5.984442 0.900105 14.418618 0.127679 1.097071 0.81231079E+01 0.78526074E+02 1.636627 1.575246 -0.897517 2.455597 0.998920 3.193466 8.331184 0.553107 1.145528 -0.742995 -0.015333 -0.013972 -0.029650 0.036186 -0.000717 0.000790 0.014175 0.012445 0.026012 -0.018122 0.001928 0.016194 1.638151 1.839195 0.144518 0.256491 1.384649 0.185452 1.690610 0.000344 35 H 6.005891 2.740965 1.186151 0.127052 1.081010 0.79171681E+01 0.75979025E+02 1.612055 1.548092 -0.917589 2.445827 0.998753 3.179432 8.240806 0.562247 1.135154 -0.745338 -0.015566 0.014754 0.028837 0.035938 -0.000384 -0.000521 0.012888 0.015576 0.028157 -0.018449 0.003063 0.015386 1.615079 1.772342 -0.118877 -0.248976 1.390275 0.233869 1.682619 0.000333 36 H 8.293943 0.866714 14.497583 0.100050 1.225877 0.89683643E+01 0.90435128E+02 1.885151 1.742788 -1.040707 2.383334 0.996958 3.596009 10.143921 0.478272 1.270010 -0.711543 0.024309 -0.021220 -0.039847 0.051274 -0.000052 -0.001719 0.016112 0.009216 0.032882 -0.018842 -0.000953 0.019795 1.967889 2.180594 -0.292899 -0.574125 1.648333 0.307779 2.074740 0.000378 37 H 8.330663 2.700315 1.117266 0.099118 1.224941 0.88879539E+01 0.89119120E+02 1.859040 1.716782 -1.006767 2.396406 0.997470 3.538591 9.843819 0.491221 1.243540 -0.717736 0.024392 0.019342 0.039019 0.049916 0.003711 -0.000755 0.015477 0.011074 0.037289 -0.019998 -0.000026 0.020023 1.939634 2.074777 0.272094 0.519234 1.687345 0.331012 2.056780 0.000398 38 H 9.594963 6.345740 15.587968 0.123365 1.116009 0.78261629E+01 0.76793537E+02 1.792080 1.640995 -1.399837 2.211841 0.993690 3.744025 10.651551 0.483764 1.290318 -0.703940 0.004013 0.001247 0.036842 0.037081 -0.001997 0.000544 0.001885 0.001324 0.008589 -0.004036 0.000534 0.003503 1.889952 1.311804 -0.084359 0.073030 1.688756 -0.057424 2.669295 0.000295 39 H -1.089917 4.400352 12.076559 0.129684 1.173247 0.86512202E+01 0.87134099E+02 1.863823 1.736787 -1.543623 2.153759 0.991907 3.786371 10.950755 0.465102 1.307516 -0.700882 0.009935 -0.033657 -0.019474 0.040134 -0.007674 -0.002260 0.004704 0.000749 -0.008177 -0.007385 -0.003445 0.010829 1.931407 1.475022 -0.269884 -0.120717 2.338180 0.297025 1.981020 0.000450 40 H 8.682707 8.177889 12.074879 0.130649 1.085505 0.76076169E+01 0.75393179E+02 1.875612 1.704552 -1.602267 2.121217 0.991728 4.049157 12.237928 0.431538 1.432199 -0.674258 -0.015276 0.030493 -0.019039 0.039060 -0.002335 0.004530 -0.003655 -0.001037 -0.007569 -0.006136 -0.000950 0.007086 1.997836 1.595427 -0.334704 0.205253 2.313403 -0.454433 2.084678 -0.000167 41 H 7.920112 12.200778 7.708299 0.414683 0.420859 0.23259219E+01 0.17366926E+02 1.060387 0.990880 -1.364219 2.396720 0.999277 2.347453 6.428455 0.518203 1.582990 -0.649008 0.000350 -0.018211 0.004668 0.018803 0.001765 -0.006749 0.003654 -0.011090 -0.011075 -0.011238 0.002744 0.008494 1.111189 0.867828 -0.000456 0.003232 1.287441 -0.282082 1.178297 0.000050 42 H 7.804397 6.138135 5.949234 0.090020 1.238987 0.90281767E+01 0.91407371E+02 1.902652 1.749386 -1.215662 2.290875 0.994305 3.767460 10.732353 0.475907 1.271167 -0.709686 0.021781 0.018196 -0.038751 0.048033 -0.003428 0.000165 -0.008716 0.014127 0.027114 -0.015334 0.002919 0.012415 1.999157 2.138584 0.322860 -0.606767 1.677661 -0.353444 2.181227 0.000317 43 H 7.839103 4.210168 9.369918 0.106248 1.208282 0.88017636E+01 0.88447186E+02 1.872284 1.731014 -1.091224 2.364800 0.996147 3.598992 10.174903 0.477451 1.276623 -0.709759 0.024356 -0.023559 0.038619 0.051377 -0.000856 -0.001800 -0.012344 0.008264 0.031536 -0.015461 -0.001046 0.016507 1.953168 2.079551 -0.303689 0.520322 1.738523 -0.360143 2.041429 0.000274 44 H 5.502803 6.281862 5.979476 0.124198 1.107773 0.82672034E+01 0.80359295E+02 1.653514 1.594086 -0.902519 2.451476 0.998817 3.231984 8.485233 0.546679 1.152647 -0.741031 -0.015584 0.016350 -0.029839 0.037424 -0.000595 0.000693 -0.014323 0.013933 0.027725 -0.018884 0.002293 0.016591 1.652949 1.855783 -0.140225 0.235870 1.408239 -0.197114 1.694825 0.000356 45 H 5.514348 4.305986 9.490885 0.127543 1.067483 0.77567386E+01 0.73998147E+02 1.594533 1.529177 -0.869535 2.469001 0.999150 3.142186 8.098167 0.567932 1.130493 -0.746723 -0.015542 -0.016836 0.028846 0.036838 -0.000465 -0.000641 -0.014233 0.011614 0.019439 -0.017523 0.002586 0.014937 1.599490 1.758158 0.134829 -0.248797 1.396480 -0.249343 1.643830 0.000348 46 H 3.489730 6.358806 6.018118 0.127667 1.097121 0.81236142E+01 0.78532498E+02 1.636710 1.575321 -0.897538 2.455586 0.998920 3.193540 8.331564 0.553077 1.145566 -0.742986 0.015333 0.013972 -0.029650 0.036186 -0.000717 -0.000790 -0.014174 0.012446 0.026009 -0.018121 0.001929 0.016192 1.638234 1.839298 0.144529 -0.256511 1.384710 -0.185467 1.690695 0.000340 47 H 3.468282 4.517946 9.586651 0.127046 1.081026 0.79173325E+01 0.75981134E+02 1.612085 1.548119 -0.917594 2.445824 0.998752 3.179462 8.240961 0.562235 1.135171 -0.745334 0.015566 -0.014754 0.028837 0.035938 -0.000384 0.000521 -0.012888 0.015577 0.028157 -0.018450 0.003064 0.015386 1.615109 1.772381 -0.118880 0.248982 1.390298 -0.233875 1.682648 0.000332 48 H 1.180230 6.392197 6.097083 0.100044 1.225882 0.89684164E+01 0.90435914E+02 1.885169 1.742803 -1.040705 2.383335 0.996958 3.596029 10.144039 0.478265 1.270024 -0.711540 -0.024308 0.021220 -0.039848 0.051274 -0.000052 0.001720 -0.016111 0.009215 0.032881 -0.018841 -0.000954 0.019795 1.967909 2.180622 -0.292904 0.574135 1.648347 -0.307783 2.074759 0.000377 49 H 1.143510 4.558596 9.517767 0.099114 1.224941 0.88879492E+01 0.89119086E+02 1.859043 1.716785 -1.006759 2.396409 0.997470 3.538592 9.843831 0.491220 1.243544 -0.717735 -0.024392 -0.019342 0.039019 0.049916 0.003711 0.000755 -0.015477 0.011074 0.037289 -0.019997 -0.000026 0.020023 1.939638 2.074782 0.272095 -0.519236 1.687348 -0.331013 2.056784 0.000399 50 H -0.120791 0.913171 7.187468 0.123366 1.115995 0.78260557E+01 0.76792348E+02 1.792080 1.640995 -1.399822 2.211850 0.993690 3.744011 10.651559 0.483758 1.290336 -0.703936 -0.004013 -0.001247 0.036842 0.037081 -0.001997 -0.000544 -0.001885 0.001324 0.008589 -0.004036 0.000534 0.003503 1.889951 1.311804 -0.084359 -0.073031 1.688757 0.057425 2.669293 0.000295 51 H -0.683911 2.858559 3.676059 0.129684 1.173246 0.86512041E+01 0.87133871E+02 1.863820 1.736784 -1.543620 2.153760 0.991907 3.786365 10.950723 0.465103 1.307513 -0.700883 -0.009935 0.033658 -0.019473 0.040134 -0.007674 0.002260 -0.004704 0.000749 -0.008178 -0.007384 -0.003445 0.010830 1.931403 1.475019 -0.269884 0.120717 2.338176 -0.297024 1.981016 0.000450 52 H -2.756189 13.598844 3.674379 0.130648 1.085510 0.76076588E+01 0.75393660E+02 1.875613 1.704554 -1.602264 2.121217 0.991728 4.049161 12.237925 0.431540 1.432193 -0.674259 0.015276 -0.030493 -0.019039 0.039059 -0.002335 -0.004530 0.003655 -0.001037 -0.007570 -0.006136 -0.000949 0.007086 1.997837 1.595428 -0.334704 -0.205253 2.313404 0.454432 2.084679 -0.000166 53 C 5.559405 13.028293 1.713702 0.109015 26.530340 0.33033957E+03 0.72866906E+04 7.917794 6.170218 0.141534 2.069156 0.999480 25.897258 73.284071 0.642487 0.432187 -1.049182 0.012542 -0.016473 -0.044984 0.049520 0.007983 0.008802 -0.017968 -0.081191 0.045806 -0.050769 0.006576 0.044193 9.267823 14.772766 0.054491 0.926474 5.343354 1.704618 7.687350 -0.004084 54 C 5.583933 11.906066 16.525464 0.116652 26.156408 0.32816490E+03 0.72120607E+04 7.795136 6.119879 0.150124 2.073901 0.999578 25.614347 71.869700 0.651199 0.427981 -1.053896 0.008641 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0.11813288E+05 8.898405 7.279931 -0.070754 2.012730 0.998839 27.266607 75.197116 0.637021 0.402192 -1.090020 0.136756 0.000273 -0.002606 0.136781 -0.004474 -0.003739 -0.009499 -0.121851 0.134135 -0.083576 0.031951 0.051625 10.324005 15.512636 0.261185 0.451711 6.492461 -1.823197 8.966917 0.036414 137 O -2.743217 11.644745 2.642797 -0.513736 37.162627 0.54078882E+03 0.13042852E+05 9.010596 7.287541 0.155182 2.107070 0.995749 27.374750 72.500391 0.689597 0.368269 -1.129715 0.002108 -0.014130 -0.002245 0.014462 0.009387 -0.016289 0.025308 -0.020057 -0.151711 -0.061779 0.018637 0.043142 10.681966 6.288634 -2.285760 -0.101165 16.780912 0.503237 8.976353 0.043276 138 O 8.540845 10.489126 0.794687 -0.564448 38.302268 0.57899522E+03 0.14192814E+05 9.141259 7.506505 0.208701 2.111518 0.996833 28.133638 74.912484 0.684669 0.364949 -1.133223 -0.009496 -0.005937 0.021536 0.024274 0.003235 0.000715 -0.010792 0.023325 0.153471 -0.038973 -0.013484 0.052457 10.769646 6.202776 -1.262219 0.802724 11.197601 -1.351132 14.908562 0.053688 139 O 8.868857 9.054766 7.061460 -0.540294 43.738101 0.62509713E+03 0.15644928E+05 10.023229 7.845041 -0.052767 2.027008 0.995683 28.316527 76.598129 0.662836 0.369211 -1.128082 0.018590 -0.017155 0.006889 0.026217 0.009004 -0.025383 0.034692 0.018016 -0.052672 -0.053875 0.018912 0.034963 12.125396 9.805533 -3.343433 -3.449737 11.288449 4.932042 15.282205 0.047110 140 O -1.125129 7.209550 6.977455 -0.595073 47.198981 0.71597319E+03 0.18589312E+05 10.557394 8.470592 -0.220641 1.950684 0.996195 29.880362 83.073865 0.627737 0.375805 -1.119993 -0.012120 0.015391 -0.000748 0.019604 0.006540 0.022937 -0.029255 0.001846 -0.180605 -0.074325 0.036372 0.037953 12.534039 10.535421 -4.391212 2.542097 16.193284 -3.788919 10.873411 0.019638 141 O -0.199179 5.040588 2.530231 -0.493265 26.269077 0.36837794E+03 0.80426690E+04 6.867704 5.836790 1.004507 2.399056 0.998833 25.581717 63.712141 0.808935 0.346805 -1.150916 -0.014772 -0.010255 0.009258 0.020226 0.006074 -0.039203 -0.078837 0.031823 -0.090064 -0.101071 0.018029 0.083042 7.532488 6.671938 -3.295004 0.937625 9.753768 -0.801113 6.171757 0.000220 142 O 9.591105 5.717118 0.997979 -0.529256 28.108069 0.36644766E+03 0.80524292E+04 7.431949 5.888511 0.188770 2.156841 0.997110 25.246169 64.703674 0.785526 0.354838 -1.135478 0.050698 0.038103 0.022933 0.067440 0.029435 0.036285 0.025746 -0.059184 0.149848 -0.072021 -0.005251 0.077272 8.720073 4.825282 0.124138 1.772328 8.433884 3.616761 12.901053 0.000455 143 O 8.669735 10.131988 11.043297 -0.513741 37.162970 0.54079491E+03 0.13043036E+05 9.010643 7.287576 0.155196 2.107071 0.995749 27.374917 72.500941 0.689597 0.368269 -1.129716 -0.002109 0.014128 -0.002251 0.014461 0.009387 0.016288 -0.025309 -0.020058 -0.151722 -0.061782 0.018638 0.043144 10.682026 6.288670 -2.285776 0.101164 16.781005 -0.503235 8.976403 0.043272 144 O -2.614327 11.287607 9.195187 -0.564455 38.302806 0.57900506E+03 0.14193116E+05 9.141337 7.506563 0.208722 2.111521 0.996834 28.133867 74.913279 0.684667 0.364948 -1.133224 0.009496 0.005931 0.021538 0.024274 0.003235 -0.000715 0.010792 0.023331 0.153477 -0.038977 -0.013482 0.052459 10.769745 6.202833 -1.262239 -0.802731 11.197721 1.351144 14.908682 0.053683 145 O -2.942340 12.721967 15.461960 -0.540290 43.737959 0.62509452E+03 0.15644848E+05 10.023216 7.845031 -0.052784 2.027004 0.995683 28.316459 76.597924 0.662835 0.369211 -1.128081 -0.018592 0.017155 0.006884 0.026217 0.009001 0.025383 -0.034690 0.018011 -0.052655 -0.053868 0.018906 0.034963 12.125376 9.805496 -3.343427 3.449731 11.288433 -4.932033 15.282200 0.047112 146 O 10.599301 0.049361 15.377955 -0.595073 47.199115 0.71597536E+03 0.18589383E+05 10.557412 8.470602 -0.220634 1.950685 0.996195 29.880423 83.074084 0.627737 0.375804 -1.119993 0.012119 -0.015385 -0.000749 0.019599 0.006540 -0.022938 0.029254 0.001847 -0.180613 -0.074327 0.036374 0.037953 12.534062 10.535418 -4.391225 -2.542107 16.193321 3.788940 10.873447 0.019630 147 O 9.673352 2.218323 10.930731 -0.493265 26.269139 0.36837878E+03 0.80426923E+04 6.867718 5.836798 1.004504 2.399055 0.998833 25.581724 63.712189 0.808934 0.346806 -1.150916 0.014772 0.010258 0.009253 0.020225 0.006074 0.039204 0.078836 0.031820 -0.090068 -0.101070 0.018028 0.083042 7.532505 6.671952 -3.295017 -0.937625 9.753796 0.801116 6.171768 0.000222 148 O -0.116932 1.541793 9.398479 -0.529255 28.108058 0.36644789E+03 0.80524363E+04 7.431957 5.888521 0.188783 2.156848 0.997110 25.246094 64.703507 0.785524 0.354839 -1.135477 -0.050699 -0.038102 0.022932 0.067439 0.029435 -0.036285 -0.025747 -0.059184 0.149852 -0.072021 -0.005252 0.077273 8.720078 4.825292 0.124139 -1.772335 8.433886 -3.616750 12.901056 0.000454 149 O 10.443562 2.873077 14.158203 -0.513742 37.163346 0.54080098E+03 0.13043220E+05 9.010698 7.287612 0.155164 2.107056 0.995749 27.375114 72.501597 0.689596 0.368268 -1.129716 -0.002110 0.014128 0.002251 0.014461 0.009388 -0.016289 0.025309 -0.020065 -0.151718 -0.061780 0.018634 0.043147 10.682101 6.288675 -2.285788 -0.101170 16.781162 0.503243 8.976465 0.043268 150 O -0.840500 4.028696 16.006313 -0.564454 38.302584 0.57900069E+03 0.14192976E+05 9.141271 7.506509 0.208703 2.111512 0.996834 28.133922 74.913228 0.684673 0.364946 -1.133226 0.009494 0.005933 -0.021537 0.024273 0.003236 0.000714 -0.010793 0.023326 0.153479 -0.038975 -0.013484 0.052460 10.769661 6.202756 -1.262210 0.802712 11.197628 -1.351101 14.908598 0.053678 151 O -1.168512 5.463056 9.739540 -0.540294 43.737885 0.62509384E+03 0.15644826E+05 10.023203 7.845028 -0.052779 2.027006 0.995683 28.316433 76.597844 0.662835 0.369211 -1.128081 -0.018589 0.017159 -0.006884 0.026218 0.009002 -0.025382 0.034691 0.018009 -0.052653 -0.053869 0.018908 0.034961 12.125348 9.805455 -3.343412 -3.449713 11.288431 4.932012 15.282158 0.047117 152 O 8.825474 7.308272 9.823545 -0.595073 47.199098 0.71597447E+03 0.18589356E+05 10.557418 8.470602 -0.220646 1.950682 0.996195 29.880391 83.074003 0.627736 0.375805 -1.119993 0.012121 -0.015381 0.000749 0.019597 0.006539 0.022938 -0.029252 0.001850 -0.180614 -0.074326 0.036375 0.037952 12.534079 10.535482 -4.391242 2.542104 16.193327 -3.788941 10.873428 0.019634 153 O 7.899524 9.477234 14.270769 -0.493264 26.269169 0.36837937E+03 0.80427097E+04 6.867738 5.836816 1.004511 2.399060 0.998833 25.581634 63.712017 0.808930 0.346807 -1.150914 0.014767 0.010258 -0.009257 0.020224 0.006071 -0.039202 -0.078836 0.031824 -0.090066 -0.101071 0.018032 0.083039 7.532529 6.671985 -3.295030 0.937630 9.753810 -0.801116 6.171793 0.000222 154 O -1.890760 8.800704 15.803021 -0.529256 28.107996 0.36644701E+03 0.80524112E+04 7.431946 5.888516 0.188798 2.156854 0.997110 25.246053 64.703356 0.785524 0.354839 -1.135477 -0.050694 -0.038100 -0.022935 0.067435 0.029436 0.036285 0.025747 -0.059181 0.149853 -0.072020 -0.005253 0.077274 8.720063 4.825291 0.124138 1.772336 8.433858 3.616731 12.901039 0.000455 155 O -0.969390 4.385834 5.757703 -0.513743 37.162929 0.54079424E+03 0.13043018E+05 9.010647 7.287580 0.155149 2.107056 0.995749 27.374899 72.500933 0.689595 0.368270 -1.129715 0.002110 -0.014128 0.002244 0.014460 0.009388 0.016288 -0.025309 -0.020064 -0.151710 -0.061778 0.018633 0.043145 10.682031 6.288650 -2.285768 0.101169 16.781038 -0.503245 8.976406 0.043279 156 O 10.314672 3.230215 7.605813 -0.564451 38.302162 0.57899303E+03 0.14192746E+05 9.141234 7.506485 0.208688 2.111513 0.996833 28.133649 74.912469 0.684671 0.364948 -1.133224 -0.009495 -0.005938 -0.021535 0.024272 0.003235 -0.000715 0.010793 0.023322 0.153476 -0.038973 -0.013486 0.052459 10.769609 6.202743 -1.262207 -0.802711 11.197576 1.351095 14.908509 0.053692 157 O 10.642685 1.795855 1.339040 -0.540294 43.738254 0.62509963E+03 0.15645007E+05 10.023249 7.845054 -0.052764 2.027008 0.995683 28.316587 76.598344 0.662835 0.369210 -1.128082 0.018589 -0.017157 -0.006888 0.026218 0.009005 0.025382 -0.034693 0.018014 -0.052669 -0.053875 0.018913 0.034962 12.125414 9.805478 -3.343431 3.449742 11.288485 -4.932057 15.282277 0.047106 158 O -2.898956 14.468461 1.423045 -0.595073 47.199283 0.71597769E+03 0.18589460E+05 10.557442 8.470619 -0.220650 1.950679 0.996195 29.880464 83.074247 0.627736 0.375805 -1.119993 -0.012123 0.015386 0.000751 0.019602 0.006538 -0.022937 0.029253 0.001847 -0.180606 -0.074324 0.036371 0.037953 12.534105 10.535486 -4.391260 -2.542109 16.193360 3.788953 10.873470 0.019634 159 O -1.973007 12.299499 5.870269 -0.493259 26.269310 0.36838154E+03 0.80427708E+04 6.867774 5.836843 1.004519 2.399064 0.998833 25.581622 63.712089 0.808926 0.346808 -1.150913 -0.014767 -0.010259 -0.009255 0.020222 0.006070 0.039202 0.078836 0.031824 -0.090066 -0.101071 0.018033 0.083038 7.532573 6.672021 -3.295057 -0.937634 9.753874 0.801118 6.171823 0.000224 160 O 7.817277 12.976029 7.402521 -0.529253 28.108240 0.36645066E+03 0.80525147E+04 7.432006 5.888559 0.188795 2.156853 0.997110 25.246081 64.703607 0.785518 0.354841 -1.135475 0.050693 0.038100 -0.022935 0.067435 0.029436 -0.036285 -0.025746 -0.059180 0.149851 -0.072020 -0.005253 0.077273 8.720140 4.825329 0.124141 -1.772354 8.433929 -3.616770 12.901162 0.000455 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.998962 The total net atomic charge of the unit cell is -0.000003 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= 169492 The rms potential error without charges in kcal/mol is= 4.56973 The rms potential error with partial charges in kcal/mol is= 0.39745 The RRMSE value at monopole order= 0.08697 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39941 The RRMSE value at monopole order with cloud penetration is= 0.08740 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29723 The RRMSE value at dipole order= 0.06504 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27874 The RRMSE value at dipole order with cloud penetration= 0.06100 ****************************************************** 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.