186 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.637400 0.000000 0.000000 }, { 0.000000 10.467000 0.000000 }, { 0.000000 -4.796280 30.112419 }] Nd 6.658438 2.091563 23.129349 2.144206 Nd 2.839738 1.181017 22.039279 2.144211 Nd 0.978962 3.579157 6.983070 2.144214 Nd 4.797662 4.489703 8.073140 2.144215 Co 7.226432 6.846149 3.917927 0.889754 Co 3.407732 1.222711 11.138283 0.889682 Co 0.410968 -1.175429 26.194492 0.889651 Co 4.229668 4.448009 18.974136 0.889838 Co 0.000000 0.000000 0.000000 0.865329 Co 3.818700 -2.398140 15.056210 0.865262 H 0.421584 3.513862 27.652234 0.152451 H 4.971184 4.160285 26.432681 0.146454 H 2.887701 -3.396770 29.684823 0.109474 H 2.426402 -0.227507 6.534395 0.150547 H 7.067650 -0.629866 5.603921 0.143191 H 4.043240 6.621299 3.739962 0.111969 H 4.635902 -4.130080 28.236415 0.304382 H 2.382105 7.967874 4.820998 0.311178 H 4.240284 -0.241282 17.516394 0.152452 H 1.152484 -0.887705 18.735947 0.146456 H 6.706401 6.669350 15.483806 0.109465 H 6.245102 8.296367 8.521815 0.150550 H 3.248950 8.698726 9.452288 0.143194 H 0.224540 1.447561 11.316247 0.111974 H 0.817202 7.402660 16.932213 0.304379 H 6.200805 0.100986 10.235211 0.311185 H 7.215816 2.156858 2.460185 0.152459 H 2.666216 1.510435 3.679738 0.146460 H 4.749699 9.067490 0.427596 0.109487 H 5.210998 5.898227 23.578024 0.150544 H 0.569750 6.300586 24.508498 0.143189 H 3.594160 -0.950579 26.372457 0.111968 H 3.001498 9.800800 1.876004 0.304386 H 5.255295 -2.297154 25.291421 0.311179 H 3.397116 5.912002 12.596025 0.152453 H 6.484916 6.558425 11.376472 0.146455 H 0.930999 -0.998630 14.628613 0.109474 H 1.392298 -2.625647 21.590604 0.150543 H 4.388450 -3.028006 20.660131 0.143186 H 7.412860 4.223159 18.796172 0.111962 H 6.820198 -1.731940 13.180206 0.304383 H 1.436595 5.569734 19.877208 0.311180 C 7.411333 8.056015 1.343315 0.454856 C 0.517052 8.998691 2.324980 0.469213 C 1.150956 1.682968 25.925287 0.674872 C 1.949064 2.827929 26.471526 -0.026527 C 1.332726 3.637486 27.414949 -0.178251 C 2.101049 4.633437 27.996419 0.159945 C 3.433011 4.838341 27.597129 0.144460 C 4.062333 4.025331 26.675387 -0.182276 C 3.308522 3.004176 26.120717 -0.063107 C 3.921805 2.125888 25.089668 0.647828 C 2.838058 -4.136504 29.091608 0.197959 C 3.805716 1.464032 8.038811 0.653855 C 4.277708 0.547580 6.938504 -0.026694 C 3.357401 -0.315314 6.369379 -0.203072 C 3.858414 9.150575 5.544299 0.172108 C 5.233146 8.990617 5.286837 0.138031 C 6.141997 -0.562565 5.805674 -0.149390 C 5.666187 0.444460 6.619914 -0.074277 C 6.634609 1.475546 7.072805 0.625655 C 4.216609 7.395378 4.262112 0.221613 C 3.592633 0.012845 13.712894 0.454859 C 4.335752 -0.929831 12.731230 0.469217 C 4.969656 1.589612 19.243341 0.674885 C 5.767764 0.444651 18.697102 -0.026521 C 5.151426 -0.364906 17.753680 -0.178251 C 5.919749 -1.360857 17.172209 0.159947 C 7.251711 -1.565761 17.571500 0.144462 C 0.243633 -0.752751 18.493241 -0.182277 C 7.127222 0.268404 19.047912 -0.063104 C 0.103105 1.146692 20.078961 0.647829 C 6.656758 7.409084 16.077021 0.197957 C -0.012984 6.604828 7.017398 0.653855 C 0.459008 7.521280 8.117706 -0.026691 C 7.176101 8.384174 8.686831 -0.203071 C 0.039714 -1.081715 9.511911 0.172110 C 1.414446 -0.921757 9.769372 0.138036 C 2.323297 8.631425 9.250535 -0.149390 C 1.847487 7.624400 8.436295 -0.074274 C 2.815909 6.593314 7.983405 0.625655 C 0.397909 0.673482 10.794098 0.221625 C 0.226067 -2.385295 28.769104 0.454855 C 7.120348 -3.327971 27.787439 0.469209 C 6.486444 3.987752 4.187132 0.674885 C 5.688336 2.842791 3.640893 -0.026526 C 6.304674 2.033234 2.697470 -0.178236 C 5.536351 1.037283 2.116000 0.159954 C 4.204389 0.832379 2.515290 0.144466 C 3.575067 1.645389 3.437032 -0.182266 C 4.328878 2.666544 3.991702 -0.063104 C 3.715595 3.544832 5.022751 0.647832 C 4.799342 9.807224 1.020811 0.197977 C 3.831684 4.206688 22.073608 0.653877 C 3.359692 5.123140 23.173915 -0.026697 C 4.279999 5.986034 23.743040 -0.203070 C 3.778986 -3.479855 24.568120 0.172108 C 2.404254 -3.319897 24.825582 0.138031 C 1.495403 6.233285 24.306745 -0.149389 C 1.971213 5.226260 23.492505 -0.074279 C 1.002791 4.195174 23.039614 0.625656 C 3.420791 -1.724658 25.850307 0.221615 C 4.044767 5.657875 16.399525 0.454865 C 3.301648 6.600551 17.381189 0.469224 C 2.667744 4.081108 10.869078 0.674879 C 1.869636 5.226069 11.415317 -0.026527 C 2.485974 6.035626 12.358739 -0.178250 C 1.717651 7.031577 12.940210 0.159950 C 0.385689 7.236481 12.540919 0.144463 C 7.393767 6.423471 11.619178 -0.182279 C 0.510178 5.402316 11.064507 -0.063109 C 7.534295 4.524028 10.033458 0.647830 C 0.980642 -1.738364 14.035398 0.197963 C 0.012984 -0.934108 23.095021 0.653851 C 7.178392 -1.850560 21.994713 -0.026696 C 0.461299 -2.713454 21.425588 -0.203075 C 7.597686 6.752435 20.600508 0.172107 C 6.222954 6.592477 20.343047 0.138032 C 5.314103 -2.960705 20.861884 -0.149398 C 5.789913 -1.953680 21.676124 -0.074275 C 4.821491 -0.922594 22.129014 0.625653 C 7.239491 4.997238 19.318321 0.221616 N 1.767294 5.572663 28.960318 -0.378588 N 3.848486 -4.518914 28.298748 -0.282752 N 5.424845 7.870828 4.477416 -0.356593 N 3.247422 8.122639 4.861349 -0.282752 N 5.585994 -2.300083 16.208311 -0.378578 N 0.029786 -2.675506 16.869880 -0.282754 N 1.606145 0.198032 10.578794 -0.356589 N 7.066122 -0.053779 10.194861 -0.282750 N 5.870106 0.098057 1.152101 -0.378579 N 3.788914 -0.277366 1.813671 -0.282747 N 2.212555 -2.200108 25.635003 -0.356588 N 4.389978 -2.451919 25.251070 -0.282757 N 2.051406 7.970803 13.904108 -0.378574 N -0.029786 -2.120774 13.242539 -0.282753 N 6.031255 5.472688 19.533625 -0.356602 N 0.571278 5.724499 19.917558 -0.282749 O 0.981406 10.071986 1.842579 -0.515769 O 7.363981 8.385280 0.130387 -0.498097 O 0.613283 8.629358 3.506892 -0.508928 O 6.914902 7.029133 1.843181 -0.481742 O 1.422084 0.556217 26.413409 -0.537256 O 0.223012 1.917783 25.127910 -0.691135 O 3.160356 1.444996 24.357032 -0.678957 O 5.185031 2.120245 25.000234 -0.665727 O 4.118850 1.126239 9.186998 -0.545633 O 3.132098 2.516893 7.745818 -0.751512 O 6.221426 2.601916 7.513651 -0.754115 O 0.239051 1.266520 6.953861 -0.623546 O 4.800106 -2.003126 13.213631 -0.515756 O 3.545281 -0.316420 14.925823 -0.498078 O 4.431983 -0.560498 11.549317 -0.508920 O 3.096202 1.039727 13.213028 -0.481738 O 5.240784 2.716363 18.755219 -0.537298 O 4.041712 1.354797 20.040718 -0.691136 O 6.979056 1.827584 20.811596 -0.678955 O 1.366331 1.152335 20.168395 -0.665731 O 0.300150 6.942621 5.869212 -0.545640 O 6.950798 5.551967 7.310392 -0.751514 O 2.402726 5.466944 7.542559 -0.754114 O 4.057751 6.802340 8.102349 -0.623546 O 6.655994 -4.401266 28.269840 -0.515763 O 0.273419 -2.714560 29.982032 -0.498119 O 7.024117 -2.958638 26.605527 -0.508889 O 0.722498 -1.358413 28.269238 -0.481729 O 6.215316 5.114503 3.699010 -0.537273 O 7.414388 3.752937 4.984509 -0.691132 O 4.477044 4.225724 5.755387 -0.678958 O 2.452369 3.550475 5.112185 -0.665721 O 3.518550 4.544481 20.925421 -0.545683 O 4.505302 3.153827 22.366601 -0.751507 O 1.415974 3.068804 22.598768 -0.754118 O 7.398349 4.404200 23.158558 -0.623546 O 2.837294 7.673846 16.898788 -0.515739 O 4.092119 5.987140 15.186596 -0.498072 O 3.205417 6.231218 18.563102 -0.508925 O 4.541198 4.630993 16.899391 -0.481738 O 2.396616 2.954357 11.357200 -0.537273 O 3.595688 4.315923 10.071701 -0.691137 O 0.658344 3.843136 9.300823 -0.678961 O 6.271069 4.518385 9.944024 -0.665727 O 7.337250 -1.271901 24.243207 -0.545613 O 0.686602 0.118753 22.802027 -0.751511 O 5.234674 0.203776 22.569860 -0.754121 O 3.579649 -1.131620 22.010070 -0.623551 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 Nd 6.658438 2.091563 23.129349 2.144206 170.850514 0.43280820E+04 0.15982684E+06 19.514829 17.193933 2.504363 2.455438 0.999374 83.627224 201.625672 0.647539 0.256145 -1.358928 -0.032907 -0.004915 0.017717 0.037695 -0.022136 0.060179 -0.013505 -0.028339 0.052993 -0.067680 -0.002121 0.069801 21.925237 26.408378 1.636297 1.812542 20.758912 1.268382 18.608421 -0.000264 2 Nd 2.839738 1.181017 22.039279 2.144211 170.849777 0.43280574E+04 0.15982568E+06 19.514764 17.193877 2.504366 2.455440 0.999374 83.627056 201.625039 0.647540 0.256145 -1.358928 -0.032908 0.004910 -0.017706 0.037690 0.022138 -0.060181 -0.013506 -0.028336 0.052996 -0.067681 -0.002124 0.069806 21.925158 26.408256 -1.636288 -1.812540 20.758836 1.268396 18.608383 -0.000247 3 Nd 0.978962 3.579157 6.983070 2.144214 170.848312 0.43280135E+04 0.15982362E+06 19.514629 17.193768 2.504372 2.455441 0.999374 83.627030 201.624551 0.647543 0.256144 -1.358929 0.032907 0.004915 -0.017710 0.037691 -0.022137 0.060181 -0.013507 -0.028339 0.052994 -0.067682 -0.002123 0.069805 21.924996 26.408023 1.636289 1.812521 20.758729 1.268387 18.608237 -0.000253 4 Nd 4.797662 4.489703 8.073140 2.144215 170.848376 0.43280134E+04 0.15982361E+06 19.514630 17.193764 2.504372 2.455441 0.999374 83.627049 201.624577 0.647544 0.256144 -1.358930 0.032908 -0.004915 0.017712 0.037693 0.022138 -0.060179 -0.013507 -0.028339 0.052987 -0.067681 -0.002123 0.069803 21.925002 26.408023 -1.636282 -1.812522 20.758740 1.268381 18.608242 -0.000235 5 Co 7.226432 6.846149 3.917927 0.889754 104.614737 0.21701084E+04 0.70584008E+05 16.633298 14.032454 0.853560 2.128978 0.997086 46.312836 121.643801 0.553432 0.340265 -1.209315 0.052049 -0.048255 0.007080 0.071328 0.096619 0.045319 0.055989 -0.056953 0.170611 -0.129211 -0.007774 0.136985 19.065952 13.465145 2.039788 -1.336319 22.607929 -6.566541 21.124783 2.771868 6 Co 3.407732 1.222711 11.138283 0.889682 104.621757 0.21702849E+04 0.70591302E+05 16.634096 14.033075 0.853506 2.128945 0.997086 46.314365 121.649801 0.553416 0.340267 -1.209311 0.052063 0.048247 -0.007085 0.071334 -0.096652 -0.045334 0.056017 -0.057072 0.170693 -0.129274 -0.007774 0.137047 19.066924 13.465741 -2.039908 1.336395 22.609141 -6.566997 21.125889 2.771741 7 Co 0.410968 -1.175429 26.194492 0.889651 104.623760 0.21703374E+04 0.70594019E+05 16.635085 14.033894 0.853291 2.128873 0.997087 46.312812 121.649887 0.553357 0.340299 -1.209273 -0.052036 0.048241 -0.007109 0.071312 0.096857 0.045280 0.056000 -0.057207 0.171181 -0.129570 -0.007579 0.137149 19.068086 13.466511 2.040017 -1.336499 22.610576 -6.567522 21.127170 2.771448 8 Co 4.229668 4.448009 18.974136 0.889838 104.609647 0.21699755E+04 0.70577596E+05 16.631438 14.030918 0.854002 2.129126 0.997084 46.315046 121.642102 0.553535 0.340211 -1.209380 -0.052071 -0.048250 0.007021 0.071335 -0.096458 -0.045197 0.056060 -0.056647 0.170392 -0.128971 -0.007876 0.136847 19.063770 13.463706 -2.039560 1.336078 22.605213 -6.565546 21.122391 2.772279 9 Co 0.000000 0.000000 0.000000 0.865329 111.325111 0.20460164E+04 0.65680418E+05 18.441699 14.441313 0.884136 2.143074 0.993143 46.744936 122.615195 0.499165 0.382239 -1.172775 0.000002 -0.000002 -0.000000 0.000003 -0.003548 0.118761 0.032785 -0.145210 -0.057444 -0.164160 0.059131 0.105029 22.755506 20.202072 -1.641835 -7.363299 16.000896 -7.740138 32.063550 2.892632 10 Co 3.818700 -2.398140 15.056210 0.865262 111.328914 0.20460997E+04 0.65683861E+05 18.442197 14.441677 0.884108 2.143051 0.993144 46.746487 122.620586 0.499154 0.382243 -1.172771 0.000001 -0.000000 0.000000 0.000001 0.003352 -0.118785 0.032851 -0.145314 -0.057914 -0.164212 0.058983 0.105229 22.756139 20.202636 1.641874 7.363586 16.001281 -7.740331 32.064500 2.892407 11 H 0.421584 3.513862 27.652234 0.152451 0.971470 0.71015289E+01 0.68261754E+02 1.682824 1.609046 -1.059517 2.407300 0.996978 3.374097 9.615676 0.466084 1.367151 -0.691284 -0.039950 -0.007743 0.009758 0.041847 0.008248 -0.001668 0.007148 0.013001 -0.029777 -0.015276 -0.000303 0.015578 1.696170 2.111145 0.073260 -0.241274 1.424831 0.066652 1.552533 -0.000168 12 H 4.971184 4.160285 26.432681 0.146454 0.960237 0.70590705E+01 0.67927119E+02 1.679454 1.610909 -1.125684 2.367904 0.996602 3.483943 10.018222 0.461726 1.378561 -0.688071 0.039712 0.001752 -0.008511 0.040651 0.004538 -0.004216 0.002260 0.015507 -0.023085 -0.010305 -0.003115 0.013420 1.696372 2.163367 0.093823 -0.190825 1.436912 0.056541 1.488837 0.000125 13 H 2.887701 -3.396770 29.684823 0.109474 1.207267 0.90089217E+01 0.90398018E+02 1.836939 1.731424 -0.807001 2.503378 0.999387 3.370428 9.298607 0.489164 1.247858 -0.719017 -0.001479 0.049128 0.038164 0.062227 0.010414 -0.005709 0.017295 -0.003003 -0.016843 -0.023487 0.004510 0.018977 1.863883 1.520103 -0.002809 0.088623 2.005529 0.543425 2.066016 -0.000158 14 H 2.426402 -0.227507 6.534395 0.150547 0.863244 0.61089838E+01 0.57018134E+02 1.598144 1.523977 -1.083627 2.392542 0.996479 3.457181 9.972312 0.460302 1.425671 -0.678487 -0.037935 0.005600 0.005091 0.038683 0.003803 0.000543 0.012522 0.010605 -0.014777 -0.016645 0.005148 0.011497 1.639027 2.187271 -0.078466 -0.178582 1.362339 0.017989 1.367470 0.000128 15 H 7.067650 -0.629866 5.603921 0.143191 0.946419 0.70285798E+01 0.68012474E+02 1.698888 1.634104 -1.311784 2.275618 0.993733 3.677461 10.837716 0.444285 1.424700 -0.677896 0.039341 -0.003045 -0.009370 0.040556 -0.001057 -0.003983 0.002249 0.015307 -0.025838 -0.009979 -0.002857 0.012836 1.727280 2.229753 -0.057993 -0.154200 1.467983 0.052608 1.484106 -0.000101 16 H 4.043240 6.621299 3.739962 0.111969 1.202001 0.86626282E+01 0.85770154E+02 1.809512 1.680846 -0.770929 2.521227 0.999706 3.268478 8.853925 0.505804 1.223031 -0.725212 -0.005024 -0.054261 -0.033162 0.063791 0.008554 0.000305 0.017800 0.000241 -0.015353 -0.020731 0.001016 0.019715 1.852314 1.476881 0.110330 0.081965 2.378965 0.488699 1.701094 -0.000164 17 H 4.635902 -4.130080 28.236415 0.304382 0.575935 0.34982617E+01 0.28557197E+02 1.251111 1.178039 -1.017331 2.498069 0.999994 2.653379 7.285405 0.504365 1.487640 -0.667688 0.024864 0.016706 -0.002686 0.030075 0.008455 -0.007505 0.014584 -0.018695 -0.006441 -0.021152 0.000788 0.020364 1.278858 1.669488 0.260758 -0.024890 1.097265 -0.019748 1.069822 0.000150 18 H 2.382105 7.967874 4.820998 0.311178 0.539463 0.32285340E+01 0.26040157E+02 1.233849 1.159814 -1.142525 2.445542 0.999887 2.703780 7.575344 0.486032 1.562438 -0.654276 -0.031261 -0.005027 0.002680 0.031775 -0.001357 -0.004669 0.017273 -0.002142 -0.029335 -0.021302 0.003266 0.018036 1.268575 1.702696 0.120070 0.055130 1.046818 -0.019669 1.056211 0.000050 19 H 4.240284 -0.241282 17.516394 0.152452 0.971481 0.71016254E+01 0.68262892E+02 1.682833 1.609054 -1.059523 2.407294 0.996978 3.374118 9.615741 0.466084 1.367145 -0.691285 -0.039949 0.007743 -0.009757 0.041846 -0.008248 0.001668 0.007148 0.013001 -0.029778 -0.015275 -0.000303 0.015579 1.696179 2.111157 -0.073261 0.241277 1.424838 0.066653 1.552541 -0.000120 20 H 1.152484 -0.887705 18.735947 0.146456 0.960235 0.70590560E+01 0.67926921E+02 1.679449 1.610905 -1.125673 2.367908 0.996602 3.483936 10.018186 0.461728 1.378557 -0.688071 0.039711 -0.001753 0.008511 0.040651 -0.004538 0.004216 0.002261 0.015507 -0.023085 -0.010306 -0.003115 0.013421 1.696368 2.163360 -0.093822 0.190824 1.436909 0.056541 1.488833 0.000157 21 H 6.706401 6.669350 15.483806 0.109465 1.207268 0.90089299E+01 0.90398184E+02 1.836947 1.731430 -0.806999 2.503378 0.999387 3.370438 9.298660 0.489161 1.247867 -0.719015 -0.001478 -0.049127 -0.038165 0.062227 -0.010413 0.005710 0.017295 -0.003002 -0.016842 -0.023488 0.004511 0.018976 1.863891 1.520109 0.002809 -0.088623 2.005539 0.543429 2.066026 -0.000056 22 H 6.245102 8.296367 8.521815 0.150550 0.863242 0.61089601E+01 0.57017847E+02 1.598139 1.523973 -1.083620 2.392546 0.996479 3.457171 9.972271 0.460303 1.425668 -0.678488 -0.037935 -0.005600 -0.005091 0.038683 -0.003803 -0.000543 0.012522 0.010605 -0.014776 -0.016645 0.005148 0.011497 1.639022 2.187263 0.078465 0.178581 1.362336 0.017989 1.367466 0.000137 23 H 3.248950 8.698726 9.452288 0.143194 0.946415 0.70285381E+01 0.68011951E+02 1.698881 1.634098 -1.311772 2.275624 0.993733 3.677445 10.837649 0.444287 1.424697 -0.677897 0.039341 0.003045 0.009370 0.040556 0.001057 0.003983 0.002250 0.015306 -0.025839 -0.009979 -0.002856 0.012835 1.727273 2.229741 0.057993 0.154199 1.467977 0.052607 1.484099 -0.000080 24 H 0.224540 1.447561 11.316247 0.111974 1.201991 0.86625497E+01 0.85769256E+02 1.809508 1.680843 -0.770927 2.521229 0.999706 3.268474 8.853933 0.505802 1.223037 -0.725210 -0.005023 0.054262 0.033162 0.063791 -0.008554 -0.000305 0.017800 0.000242 -0.015357 -0.020732 0.001017 0.019715 1.852309 1.476878 -0.110330 -0.081964 2.378959 0.488696 1.701089 -0.000064 25 H 0.817202 7.402660 16.932213 0.304379 0.575936 0.34982698E+01 0.28557263E+02 1.251110 1.178038 -1.017325 2.498070 0.999994 2.653378 7.285389 0.504366 1.487636 -0.667689 0.024864 -0.016706 0.002685 0.030075 -0.008455 0.007506 0.014584 -0.018694 -0.006442 -0.021152 0.000789 0.020364 1.278857 1.669486 -0.260757 0.024890 1.097265 -0.019748 1.069821 0.000181 26 H 6.200805 0.100986 10.235211 0.311185 0.539459 0.32285035E+01 0.26039836E+02 1.233840 1.159806 -1.142524 2.445543 0.999887 2.703763 7.575274 0.486036 1.562430 -0.654277 -0.031261 0.005027 -0.002681 0.031776 0.001357 0.004669 0.017274 -0.002142 -0.029336 -0.021302 0.003266 0.018036 1.268565 1.702680 -0.120069 -0.055128 1.046811 -0.019669 1.056204 0.000071 27 H 7.215816 2.156858 2.460185 0.152459 0.971466 0.71014894E+01 0.68261308E+02 1.682821 1.609043 -1.059535 2.407294 0.996978 3.374087 9.615656 0.466084 1.367153 -0.691284 0.039950 0.007743 -0.009760 0.041848 0.008248 -0.001668 0.007149 0.013001 -0.029778 -0.015276 -0.000302 0.015578 1.696167 2.111143 0.073260 -0.241274 1.424828 0.066651 1.552530 -0.000168 28 H 2.666216 1.510435 3.679738 0.146460 0.960239 0.70590931E+01 0.67927382E+02 1.679454 1.610910 -1.125686 2.367902 0.996602 3.483944 10.018224 0.461727 1.378557 -0.688071 -0.039712 -0.001752 0.008510 0.040651 0.004538 -0.004216 0.002260 0.015506 -0.023084 -0.010305 -0.003115 0.013420 1.696373 2.163370 0.093823 -0.190826 1.436912 0.056541 1.488837 0.000126 29 H 4.749699 9.067490 0.427596 0.109487 1.207234 0.90086120E+01 0.90394139E+02 1.836905 1.731394 -0.807009 2.503381 0.999387 3.370370 9.298409 0.489168 1.247858 -0.719017 0.001478 -0.049128 -0.038167 0.062229 0.010414 -0.005709 0.017295 -0.003005 -0.016843 -0.023487 0.004510 0.018978 1.863848 1.520078 -0.002809 0.088620 2.005491 0.543409 2.065975 -0.000160 30 H 5.210998 5.898227 23.578024 0.150544 0.863242 0.61089605E+01 0.57017840E+02 1.598139 1.523973 -1.083615 2.392547 0.996479 3.457169 9.972258 0.460303 1.425669 -0.678488 0.037936 -0.005599 -0.005090 0.038683 0.003803 0.000543 0.012522 0.010605 -0.014776 -0.016645 0.005148 0.011497 1.639022 2.187264 -0.078466 -0.178581 1.362335 0.017989 1.367466 0.000126 31 H 0.569750 6.300586 24.508498 0.143189 0.946423 0.70286115E+01 0.68012833E+02 1.698890 1.634106 -1.311779 2.275619 0.993733 3.677464 10.837716 0.444286 1.424696 -0.677897 -0.039341 0.003045 0.009370 0.040556 -0.001056 -0.003983 0.002249 0.015306 -0.025840 -0.009979 -0.002856 0.012835 1.727282 2.229756 -0.057994 -0.154200 1.467984 0.052608 1.484107 -0.000103 32 H 3.594160 -0.950579 26.372457 0.111968 1.202034 0.86629303E+01 0.85773939E+02 1.809547 1.680877 -0.770941 2.521217 0.999706 3.268534 8.854133 0.505798 1.223033 -0.725211 0.005022 0.054261 0.033161 0.063789 0.008554 0.000305 0.017800 0.000242 -0.015354 -0.020731 0.001016 0.019715 1.852350 1.476907 0.110333 0.081967 2.379017 0.488713 1.701125 -0.000162 33 H 3.001498 9.800800 1.876004 0.304386 0.575928 0.34982044E+01 0.28556600E+02 1.251098 1.178027 -1.017335 2.498069 0.999994 2.653353 7.285307 0.504369 1.487636 -0.667689 -0.024864 -0.016706 0.002684 0.030075 0.008456 -0.007505 0.014584 -0.018696 -0.006441 -0.021152 0.000788 0.020364 1.278845 1.669468 0.260754 -0.024890 1.097255 -0.019748 1.069812 0.000150 34 H 5.255295 -2.297154 25.291421 0.311179 0.539470 0.32285801E+01 0.26040604E+02 1.233854 1.159818 -1.142524 2.445538 0.999887 2.703797 7.575386 0.486034 1.562427 -0.654277 0.031260 0.005027 -0.002681 0.031775 -0.001358 -0.004669 0.017274 -0.002142 -0.029336 -0.021303 0.003266 0.018037 1.268580 1.702702 0.120071 0.055130 1.046821 -0.019669 1.056215 0.000049 35 H 3.397116 5.912002 12.596025 0.152453 0.971480 0.71016181E+01 0.68262815E+02 1.682833 1.609054 -1.059529 2.407292 0.996978 3.374116 9.615740 0.466084 1.367147 -0.691285 0.039949 -0.007744 0.009758 0.041847 -0.008249 0.001668 0.007148 0.013001 -0.029780 -0.015276 -0.000303 0.015579 1.696179 2.111158 -0.073261 0.241276 1.424838 0.066653 1.552541 -0.000115 36 H 6.484916 6.558425 11.376472 0.146455 0.960243 0.70591297E+01 0.67927815E+02 1.679459 1.610914 -1.125682 2.367903 0.996602 3.483955 10.018258 0.461727 1.378557 -0.688071 -0.039711 0.001752 -0.008510 0.040651 -0.004538 0.004216 0.002260 0.015506 -0.023084 -0.010305 -0.003115 0.013420 1.696377 2.163375 -0.093823 0.190826 1.436916 0.056542 1.488841 0.000162 37 H 0.930999 -0.998630 14.628613 0.109474 1.207266 0.90089159E+01 0.90398054E+02 1.836947 1.731431 -0.807009 2.503376 0.999387 3.370434 9.298665 0.489160 1.247869 -0.719014 0.001478 0.049127 0.038166 0.062228 -0.010414 0.005710 0.017295 -0.003002 -0.016842 -0.023488 0.004511 0.018976 1.863891 1.520109 0.002809 -0.088624 2.005539 0.543429 2.066026 -0.000056 38 H 1.392298 -2.625647 21.590604 0.150543 0.863242 0.61089600E+01 0.57017863E+02 1.598142 1.523976 -1.083637 2.392538 0.996479 3.457174 9.972291 0.460301 1.425674 -0.678487 0.037935 0.005600 0.005092 0.038683 -0.003803 -0.000543 0.012522 0.010605 -0.014777 -0.016646 0.005149 0.011497 1.639026 2.187270 0.078466 0.178582 1.362338 0.017989 1.367469 0.000133 39 H 4.388450 -3.028006 20.660131 0.143186 0.946405 0.70284477E+01 0.68010844E+02 1.698871 1.634089 -1.311754 2.275634 0.993733 3.677419 10.837547 0.444287 1.424700 -0.677897 -0.039342 -0.003046 -0.009369 0.040557 0.001058 0.003984 0.002249 0.015307 -0.025838 -0.009979 -0.002857 0.012837 1.727263 2.229728 0.057992 0.154197 1.467970 0.052607 1.484092 -0.000085 40 H 7.412860 4.223159 18.796172 0.111962 1.202014 0.86627511E+01 0.85771764E+02 1.809534 1.680865 -0.770922 2.521229 0.999706 3.268510 8.854062 0.505797 1.223041 -0.725210 0.005023 -0.054263 -0.033161 0.063792 -0.008553 -0.000305 0.017800 0.000241 -0.015359 -0.020732 0.001017 0.019715 1.852336 1.476897 -0.110332 -0.081966 2.378998 0.488707 1.701113 -0.000073 41 H 6.820198 -1.731940 13.180206 0.304383 0.575934 0.34982512E+01 0.28557084E+02 1.251107 1.178036 -1.017329 2.498070 0.999994 2.653374 7.285382 0.504366 1.487638 -0.667688 -0.024864 0.016706 -0.002684 0.030075 -0.008455 0.007505 0.014584 -0.018695 -0.006442 -0.021152 0.000788 0.020364 1.278855 1.669482 -0.260756 0.024890 1.097262 -0.019748 1.069819 0.000183 42 H 1.436595 5.569734 19.877208 0.311180 0.539462 0.32285243E+01 0.26040061E+02 1.233848 1.159813 -1.142513 2.445549 0.999887 2.703775 7.575330 0.486032 1.562438 -0.654275 0.031262 -0.005025 0.002683 0.031777 0.001358 0.004669 0.017273 -0.002140 -0.029336 -0.021302 0.003266 0.018036 1.268574 1.702695 -0.120070 -0.055128 1.046816 -0.019670 1.056210 0.000068 43 C 7.411333 8.056015 1.343315 0.454856 25.065335 0.29144271E+03 0.62335453E+04 7.660691 5.943458 0.029514 2.042692 0.999505 23.754907 66.300130 0.630039 0.454524 -1.035537 -0.050795 -0.088368 -0.091009 0.136645 -0.087902 -0.035813 0.028203 0.101557 -0.190287 -0.078153 -0.064941 0.143094 8.660307 5.240159 1.705002 -0.153528 8.661117 -3.314585 12.079645 -0.001022 44 C 0.517052 8.998691 2.324980 0.469213 23.526531 0.28119483E+03 0.59687720E+04 7.372797 5.845152 0.178289 2.096104 0.999606 23.495692 65.614360 0.633305 0.455633 -1.033519 0.052331 0.085779 0.087359 0.133147 -0.087397 -0.057689 0.027036 0.106560 -0.183349 -0.082032 -0.069847 0.151878 8.263907 5.656452 1.697891 0.268548 7.817453 -3.083825 11.317818 -0.002196 45 C 1.150956 1.682968 25.925287 0.674872 22.646808 0.23422410E+03 0.48098769E+04 7.558413 5.561659 -0.334040 1.958804 0.998918 22.049693 63.108639 0.602276 0.495232 -0.999543 -0.040925 -0.043410 -0.016477 0.061893 -0.036113 -0.093411 0.021528 0.085998 0.088293 -0.075788 -0.055293 0.131081 8.904142 7.779376 1.310463 2.730747 12.147587 0.167490 6.785463 0.001847 46 C 1.949064 2.827929 26.471526 -0.026527 39.021664 0.46683361E+03 0.11113771E+05 10.001745 7.217846 -0.158252 1.950105 0.998838 27.800268 79.054993 0.614784 0.418489 -1.068485 0.019243 0.030066 0.021688 0.041769 -0.017134 0.014194 -0.032107 0.012899 0.045773 -0.036283 -0.009331 0.045614 12.081769 11.455246 2.820050 -0.821329 14.178052 6.079732 10.612009 0.001395 47 C 1.332726 3.637486 27.414949 -0.178251 36.146318 0.46134847E+03 0.11031631E+05 9.533396 7.221244 0.040937 1.990651 0.998681 29.953365 87.441280 0.604323 0.423864 -1.057276 -0.003697 -0.013848 0.001120 0.014376 -0.009634 0.003426 -0.023096 -0.002765 -0.008607 -0.023955 -0.002708 0.026663 10.917227 9.408176 1.260782 -0.915109 12.071230 6.228049 11.272275 0.001774 48 C 2.101049 4.633437 27.996419 0.159945 31.224942 0.37415219E+03 0.84954294E+04 8.822814 6.591400 -0.101632 1.985260 0.999543 26.054838 74.269349 0.619485 0.435450 -1.049515 -0.065645 0.022246 0.046701 0.083577 -0.008940 -0.003257 0.015688 -0.028177 -0.005667 -0.015981 -0.010617 0.026599 10.260430 9.021205 1.981770 -0.374709 11.195223 5.831005 10.564862 -0.000464 49 C 3.433011 4.838341 27.597129 0.144460 30.989146 0.37142739E+03 0.83925040E+04 8.726195 6.525572 0.091667 2.053512 0.999722 25.630581 72.158783 0.630513 0.429927 -1.056089 0.062678 0.051928 0.013377 0.082487 0.029092 0.007008 0.045449 -0.014898 -0.059625 -0.052644 -0.008809 0.061454 10.115518 8.443478 -0.220329 -2.059351 10.449536 6.075910 11.453540 0.001928 50 C 4.062333 4.025331 26.675387 -0.182276 36.156807 0.47529725E+03 0.11459585E+05 9.525094 7.332568 -0.029454 1.956696 0.999083 30.568097 89.847940 0.598859 0.424207 -1.056189 -0.000367 -0.027768 -0.004395 0.028116 -0.003327 0.016475 -0.017911 0.022900 -0.041626 -0.030414 0.001605 0.028809 10.787693 9.775918 0.537882 -1.438490 11.396814 5.807834 11.190348 -0.000039 51 C 3.308522 3.004176 26.120717 -0.063107 38.048357 0.47742940E+03 0.11454737E+05 9.863782 7.324715 -0.108396 1.960747 0.998975 28.527185 82.015814 0.605796 0.421409 -1.064324 -0.009500 0.030021 0.041647 0.052211 -0.001935 0.015062 -0.009588 0.023785 -0.024478 -0.020510 -0.003829 0.024340 11.576677 11.288207 0.739084 -2.208027 12.055480 6.022949 11.386344 0.000765 52 C 3.921805 2.125888 25.089668 0.647828 21.977993 0.24410777E+03 0.50670288E+04 7.370930 5.653103 -0.304950 1.958100 0.999150 22.655181 65.280367 0.601050 0.490934 -1.001304 0.028471 -0.057573 -0.029498 0.070677 0.005982 0.025713 -0.084763 -0.090052 -0.035160 -0.084255 -0.026341 0.110596 8.403640 10.033115 -0.334069 -1.024481 7.258385 3.242224 7.919421 0.000038 53 C 2.838058 -4.136504 29.091608 0.197959 21.978717 0.29393517E+03 0.62940858E+04 6.912227 5.775109 0.461077 2.178674 0.999853 24.772471 68.958907 0.672241 0.425500 -1.053792 0.001467 -0.031995 -0.040940 0.051979 -0.009068 -0.002341 0.004426 -0.015439 0.004484 -0.012662 -0.000621 0.013283 7.379543 7.680703 0.444677 -0.918395 6.748132 2.840141 7.709792 -0.002466 54 C 3.805716 1.464032 8.038811 0.653855 21.207929 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-0.763531 10.770274 3.895129 8.101054 0.000778 57 C 3.858414 9.150575 5.544299 0.172108 28.894301 0.37551857E+03 0.85266625E+04 8.373716 6.622159 0.033243 2.038806 0.999726 25.599125 72.760137 0.615970 0.437924 -1.048960 -0.071464 -0.034389 -0.007493 0.079661 0.023661 0.015037 0.038704 0.002491 -0.067617 -0.048253 -0.006209 0.054462 9.219181 8.727461 -0.109225 -0.785115 11.083257 4.566554 7.846825 0.001548 58 C 5.233146 8.990617 5.286837 0.138031 30.402191 0.39132440E+03 0.90048005E+04 8.716992 6.788809 -0.134721 1.978185 0.999506 26.470854 76.492774 0.602681 0.441653 -1.043578 0.063748 -0.049250 -0.037563 0.088883 0.002605 -0.007482 0.017819 -0.021480 -0.001080 -0.019744 -0.004389 0.024133 9.786121 10.305461 2.404186 0.924616 11.786652 4.214765 7.266251 0.000680 59 C 6.141997 -0.562565 5.805674 -0.149390 34.106677 0.48080181E+03 0.11672389E+05 9.305829 7.480607 -0.213351 1.907679 0.998193 30.562264 91.327895 0.578061 0.436454 -1.044507 -0.001500 0.013688 0.000217 0.013772 -0.012397 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0.631737 0.370691 -1.126739 -0.024558 0.002985 -0.090848 0.094156 -0.037440 -0.045544 0.004425 0.128115 0.119752 -0.094637 0.001746 0.092891 11.793706 15.014198 -0.901588 6.704294 8.098151 -1.012608 12.268770 0.002703 169 O 4.477044 4.225724 5.755387 -0.678958 43.764211 0.78059196E+03 0.20663770E+05 9.982422 8.836543 -0.207117 1.948594 0.994992 30.634100 85.378375 0.616806 0.375121 -1.122990 -0.007983 0.004590 -0.095642 0.096084 0.026470 0.045583 -0.037146 -0.044710 -0.051633 -0.079581 0.028368 0.051213 10.784563 10.371208 2.544446 1.888034 10.502583 3.434661 11.479897 0.000069 170 O 2.452369 3.550475 5.112185 -0.665721 42.690409 0.63972596E+03 0.16070043E+05 9.688343 7.854769 0.285207 2.110689 0.997713 29.525359 79.466533 0.674185 0.361663 -1.136312 0.041415 0.016210 -0.082559 0.093776 0.002734 0.019280 -0.056014 0.035893 -0.084510 -0.075945 0.027564 0.048381 10.924178 18.656278 -1.595563 -2.152350 6.776606 0.833909 7.339651 0.000481 171 O 3.518550 4.544481 20.925421 -0.545683 40.122382 0.61597993E+03 0.15351911E+05 9.367121 7.769784 0.084103 2.076846 0.994840 28.075562 75.652651 0.668694 0.367521 -1.129987 0.015906 -0.004520 0.012512 0.020736 0.035984 0.014744 -0.042557 0.075099 0.006199 -0.078250 0.027113 0.051136 10.295822 7.135288 -0.449301 -0.057187 7.582543 -3.412140 16.169636 0.027057 172 O 4.505302 3.153827 22.366601 -0.751507 53.636023 0.90098455E+03 0.24689658E+05 11.398285 9.441247 -0.268688 1.913593 0.995658 32.220989 90.981910 0.602470 0.370999 -1.127552 -0.003560 0.073538 -0.025696 0.077980 0.002018 -0.015096 -0.034120 -0.034034 -0.111679 -0.053926 0.003638 0.050288 13.109307 12.623786 -6.048886 1.019465 17.992534 -2.058734 8.711602 0.000461 173 O 1.415974 3.068804 22.598768 -0.754118 52.677466 0.91686413E+03 0.25297328E+05 11.324107 9.574176 -0.235903 1.907182 0.996190 32.837469 93.795797 0.592117 0.374912 -1.121818 0.000236 0.086875 0.006315 0.087104 -0.029725 0.006223 -0.020736 -0.100820 0.201764 -0.092151 0.015793 0.076358 12.749033 11.234748 -1.519523 -0.876505 18.794887 3.228590 8.217465 -0.000283 174 O 7.398349 4.404200 23.158558 -0.623546 37.037002 0.60655093E+03 0.14992132E+05 8.755474 7.607772 0.413128 2.178846 0.994635 28.284885 74.810482 0.692518 0.357832 -1.142613 0.028683 0.068368 -0.004209 0.074260 -0.032077 -0.001240 -0.027023 0.122020 0.094360 -0.090440 0.035712 0.054728 9.643794 15.393006 -0.320637 0.156882 7.984087 -0.059809 5.554289 -0.000104 175 O 2.837294 7.673846 16.898788 -0.515739 35.157827 0.55096142E+03 0.13294965E+05 8.480729 7.270869 0.407825 2.192707 0.997632 26.994834 70.549605 0.705435 0.359818 -1.141016 0.017932 -0.011043 0.035070 0.040907 0.025840 0.033402 -0.059016 -0.002245 -0.118016 -0.091537 0.033771 0.057766 9.276096 8.785025 -1.834405 0.515372 8.942283 -3.675417 10.100980 0.035108 176 O 4.092119 5.987140 15.186596 -0.498072 33.089600 0.47906239E+03 0.11194298E+05 8.160492 6.770350 0.323051 2.160496 0.998124 26.860383 69.716243 0.730533 0.358807 -1.138613 0.001776 -0.038643 0.026280 0.046766 0.054747 0.028697 -0.062802 -0.001952 0.030489 -0.099299 0.028479 0.070819 9.161595 5.459081 -0.056917 0.822055 7.253811 -3.000627 14.771894 0.041179 177 O 3.205417 6.231218 18.563102 -0.508925 37.452705 0.53523567E+03 0.12830086E+05 8.855185 7.155623 0.464497 2.205945 0.998658 26.978783 70.413030 0.712263 0.358741 -1.141182 0.016664 0.052138 -0.022781 0.059288 0.036952 0.034130 -0.045262 0.026489 0.073601 -0.081736 0.026898 0.054838 10.166295 7.267815 -0.821766 -0.109421 8.058085 -4.623003 15.172985 0.035873 178 O 4.541198 4.630993 16.899391 -0.481738 31.901207 0.44953642E+03 0.10346132E+05 7.939055 6.527377 0.289703 2.140524 0.998883 26.854543 69.338300 0.748771 0.355422 -1.140487 0.001852 0.005723 -0.051184 0.051536 0.016439 0.057509 -0.050673 -0.003826 -0.036008 -0.087927 0.022550 0.065377 8.785616 5.526702 -2.139019 1.488249 10.865483 -4.347652 9.964662 0.047786 179 O 2.396616 2.954357 11.357200 -0.537273 40.701964 0.54511788E+03 0.13178783E+05 9.526027 7.283785 0.125027 2.098808 0.995227 27.520594 73.069723 0.694171 0.364968 -1.131807 0.000951 0.006725 -0.004950 0.008404 0.027634 0.050825 -0.026512 -0.048075 0.019904 -0.078479 0.032813 0.045667 11.345365 6.304760 -0.387827 -0.136943 21.087037 -2.909749 6.644299 0.036549 180 O 3.595688 4.315923 10.071701 -0.691137 47.762046 0.74498250E+03 0.19485178E+05 10.528984 8.581498 -0.028347 1.996298 0.996428 30.739181 85.056284 0.631737 0.370690 -1.126740 -0.024564 -0.002988 0.090849 0.094159 0.037442 0.045544 0.004428 0.128113 0.119742 -0.094635 0.001744 0.092891 11.793760 15.014261 0.901600 -6.704333 8.098198 -1.012626 12.268819 0.002762 181 O 0.658344 3.843136 9.300823 -0.678961 43.764204 0.78059131E+03 0.20663747E+05 9.982419 8.836536 -0.207111 1.948596 0.994992 30.634097 85.378341 0.616807 0.375121 -1.122990 -0.007980 -0.004589 0.095645 0.096087 -0.026472 -0.045582 -0.037146 -0.044707 -0.051636 -0.079580 0.028368 0.051212 10.784564 10.371210 -2.544452 -1.888027 10.502589 3.434665 11.479892 0.000101 182 O 6.271069 4.518385 9.944024 -0.665727 42.690619 0.63972928E+03 0.16070146E+05 9.688371 7.854786 0.285208 2.110688 0.997713 29.525427 79.466746 0.674184 0.361663 -1.136313 0.041416 -0.016207 0.082560 0.093777 -0.002735 -0.019280 -0.056014 0.035893 -0.084501 -0.075944 0.027563 0.048380 10.924218 18.656354 1.595580 2.152367 6.776628 0.833916 7.339670 0.000561 183 O 7.337250 -1.271901 24.243207 -0.545613 40.117370 0.61588404E+03 0.15348916E+05 9.366384 7.769202 0.083887 2.076828 0.994834 28.073339 75.645035 0.668717 0.367524 -1.129986 0.015911 0.004521 -0.012494 0.020729 -0.035969 -0.014731 -0.042563 0.075067 0.006265 -0.078237 0.027131 0.051105 10.294988 7.134735 0.449261 0.057117 7.581925 -3.411820 16.168305 0.027020 184 O 0.686602 0.118753 22.802027 -0.751511 53.635398 0.90097290E+03 0.24689242E+05 11.398171 9.441173 -0.268633 1.913612 0.995658 32.220819 90.981040 0.602474 0.370998 -1.127554 -0.003558 -0.073543 0.025706 0.077987 -0.002017 0.015100 -0.034118 -0.034029 -0.111657 -0.053922 0.003639 0.050283 13.109162 12.623644 6.048780 -1.019433 17.992304 -2.058701 8.711537 0.000457 185 O 5.234674 0.203776 22.569860 -0.754121 52.677284 0.91686039E+03 0.25297203E+05 11.324092 9.574165 -0.235909 1.907181 0.996190 32.837398 93.795590 0.592116 0.374912 -1.121818 0.000234 -0.086875 -0.006305 0.087103 0.029729 -0.006227 -0.020735 -0.100821 0.201773 -0.092155 0.015794 0.076361 12.749016 11.234711 1.519530 0.876495 18.794881 3.228592 8.217458 -0.000289 186 O 3.579649 -1.131620 22.010070 -0.623551 37.036830 0.60654780E+03 0.14992034E+05 8.755448 7.607752 0.413130 2.178848 0.994635 28.284814 74.810226 0.692519 0.357832 -1.142613 0.028681 -0.068369 0.004220 0.074261 0.032076 0.001238 -0.027025 0.122019 0.094364 -0.090440 0.035713 0.054728 9.643761 15.392938 0.320641 -0.156881 7.984067 -0.059812 5.554277 -0.000086 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.004641 The total net atomic charge of the unit cell is -0.000002 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= 29352 The rms potential error without charges in kcal/mol is= 6.48623 The rms potential error with partial charges in kcal/mol is= 0.82938 The RRMSE value at monopole order= 0.12787 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81789 The RRMSE value at monopole order with cloud penetration is= 0.12610 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58776 The RRMSE value at dipole order= 0.09062 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57831 The RRMSE value at dipole order with cloud penetration= 0.08916 ****************************************************** 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.