344 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.964900 0.000000 0.000000 }, { 0.000000 16.243900 0.000000 }, { 0.000000 -6.374975 21.654725 }] Cd 8.393347 2.324312 3.031012 1.004825 Cd 7.330354 5.477561 4.623500 1.032790 Cd 1.910897 10.732101 7.796351 1.004825 Cd 0.847904 7.578852 6.203862 1.032791 Cd 4.571553 7.544613 18.623713 1.004825 Cd 5.634546 4.391364 17.031225 1.032791 Cd 11.054003 -0.863176 13.858374 1.004825 Cd 12.116996 2.290073 15.450863 1.032791 H 9.062465 4.691893 2.353869 0.461407 H 9.715896 4.574133 3.531886 0.458347 H 4.301754 1.348666 1.968415 0.115078 H 2.093831 0.884109 1.455198 0.123932 H 3.254190 5.127426 2.618056 0.085559 H 0.149096 -1.739812 21.160997 0.125096 H 12.901372 -0.147663 19.482756 0.119066 H 12.421671 -3.106179 16.869031 0.087530 H 0.654727 3.745773 5.324897 0.073230 H 1.231666 -0.711277 4.512845 0.117130 H 12.129960 0.256688 4.138218 0.104009 H 3.623690 12.155173 4.337441 0.136234 H 3.583498 11.394874 2.141652 0.112259 H 3.781861 15.179973 0.926822 0.094139 H 10.098361 0.002935 1.838486 0.092008 H 10.142441 14.022960 1.364248 0.118285 H 6.501897 13.684124 2.973194 0.124565 H 6.539496 -0.303432 3.386799 0.088968 H 8.272903 11.587300 2.503286 0.118702 H 9.088395 11.905460 1.201837 0.114654 H 6.990674 12.448559 0.151583 0.112625 H 6.284087 11.843623 1.411888 0.096511 H 6.320389 3.910963 21.306084 0.126273 H 7.887845 3.956673 21.288760 0.112631 H 9.135069 8.942040 1.165024 0.139282 H 9.163591 7.307516 2.760977 0.096147 H 5.316905 7.590307 3.246043 0.097784 H 5.197628 9.245782 1.678241 0.139817 H 2.580015 8.364519 8.473494 0.461407 H 3.233446 8.482279 7.295477 0.458347 H 10.784204 11.707747 8.858948 0.115078 H 8.576281 12.172304 9.372165 0.123932 H 9.736640 7.928987 8.209306 0.085559 H 6.631546 8.421249 11.321090 0.125096 H 6.418922 6.829101 12.999331 0.119066 H 5.939221 9.787616 15.613057 0.087530 H 7.137177 9.310639 5.502466 0.073230 H 7.714116 13.767689 6.314518 0.117130 H 5.647510 12.799724 6.689145 0.104010 H 10.106140 0.901239 6.489921 0.136234 H 10.065948 1.661538 8.685710 0.112259 H 10.264311 -2.123561 9.900540 0.094139 H 3.615911 13.053477 8.988876 0.092008 H 3.659991 -0.966547 9.463115 0.118285 H 0.019447 -0.627711 7.854169 0.124565 H 0.057046 13.359844 7.440564 0.088968 H 1.790453 1.469113 8.324076 0.118702 H 2.605945 1.150952 9.625525 0.114654 H 0.508224 0.607854 10.675779 0.112625 H 12.766537 1.212790 9.415474 0.096511 H 12.802839 2.770474 11.176004 0.126273 H 1.405395 2.724765 11.193327 0.112631 H 2.652619 4.114373 9.662338 0.139281 H 2.681141 5.748896 8.066385 0.096147 H 11.799355 5.466105 7.581319 0.097784 H 11.680078 3.810631 9.149121 0.139817 H 3.902435 5.177032 19.300856 0.461407 H 3.249004 5.294792 18.122839 0.458347 H 8.663146 8.520259 19.686310 0.115078 H 10.871069 8.984816 20.199527 0.123932 H 9.710710 4.741499 19.036669 0.085559 H 12.815804 11.608737 0.493728 0.125095 H 0.063528 10.016588 2.171969 0.119066 H 0.543229 12.975104 4.785694 0.087530 H 12.310173 6.123152 16.329828 0.073230 H 11.733235 10.580202 17.141880 0.117130 H 0.834940 9.612237 17.516507 0.104009 H 9.341210 -2.286248 17.317284 0.136234 H 9.381402 -1.525949 19.513073 0.112259 H 9.183039 -5.311048 20.727903 0.094139 H 2.866539 9.865990 19.816239 0.092008 H 2.822459 -4.154035 20.290477 0.118285 H 6.463003 -3.815199 18.681531 0.124565 H 6.425404 10.172357 18.267926 0.088968 H 4.691997 -1.718375 19.151439 0.118702 H 3.876505 -2.036535 20.452888 0.114654 H 5.974226 -2.579634 21.503142 0.112625 H 6.680813 -1.974698 20.242837 0.096511 H 6.644511 5.957962 0.348641 0.126273 H 5.077055 5.912252 0.365965 0.112631 H 3.829831 0.926885 20.489701 0.139281 H 3.801309 2.561409 18.893748 0.096148 H 7.647995 2.278618 18.408682 0.097784 H 7.767272 0.623143 19.976484 0.139817 H 10.384885 1.504406 13.181231 0.461407 H 9.731454 1.386646 14.359248 0.458347 H 2.180696 -1.838822 12.795777 0.115078 H 4.388619 -2.303379 12.282560 0.123932 H 3.228260 1.939938 13.445419 0.085559 H 6.333354 1.447676 10.333635 0.125095 H 6.545978 3.039824 8.655394 0.119066 H 7.025679 0.081309 6.041668 0.087530 H 5.827723 0.558286 16.152259 0.073230 H 5.250785 -3.898764 15.340207 0.117130 H 7.317390 -2.930799 14.965580 0.104010 H 2.858760 8.967686 15.164804 0.136234 H 2.898952 8.207387 12.969015 0.112259 H 2.700589 11.992486 11.754185 0.094139 H 9.348989 -3.184552 12.665849 0.092008 H 9.304909 10.835472 12.191610 0.118285 H -0.019447 10.496636 13.800556 0.124565 H 12.907854 -3.490919 14.214161 0.088968 H 11.174447 8.399812 13.330649 0.118702 H 10.358955 8.717973 12.029200 0.114654 H 12.456676 9.261071 10.978946 0.112625 H 0.198363 8.656135 12.239251 0.096511 H 0.162061 7.098451 10.478721 0.126273 H 11.559505 7.144160 10.461398 0.112631 H 10.312281 5.754552 11.992387 0.139281 H 10.283759 4.120029 13.588340 0.096148 H 1.165545 4.402820 14.073406 0.097784 H 1.284822 6.058294 12.505604 0.139817 C 5.445258 3.636109 2.756430 0.630457 C 4.023008 3.307594 2.354951 -0.067537 C 3.663881 2.024025 1.991802 -0.041269 C 2.358315 1.750976 1.666764 -0.170284 C 1.449476 2.784504 1.659835 0.191591 C 3.031194 4.265635 2.350620 0.052883 C 12.813211 -3.321631 19.934907 0.199541 C -0.018151 -1.992862 20.282465 -0.184369 C 12.823583 -1.052659 19.284832 -0.042980 C 12.583732 -1.461843 17.982084 -0.093115 C 12.540948 -2.822265 17.747563 0.065620 C 12.295911 -0.514254 16.854522 0.628969 C 11.317061 2.769431 4.414749 0.591348 C 12.640778 2.123176 4.711852 -0.091696 C 0.764929 2.836086 5.170499 0.065468 C 2.106796 0.996832 5.160971 0.202319 C 1.091645 0.192834 4.680669 -0.189420 C 12.833955 0.771230 4.459574 -0.051475 C 3.700182 14.124300 3.839599 0.194837 C 3.647026 12.753394 3.624135 -0.182248 C 3.630172 12.306595 2.322253 -0.062280 C 3.682032 13.223015 1.278495 -0.084878 C 3.741670 14.560449 1.618691 0.062473 C 3.706665 6.454050 21.479538 0.589601 C 9.359361 -0.516472 2.057849 0.099204 C 9.389181 14.387816 1.769191 -0.213199 C 8.315687 13.574726 2.070192 0.197197 C 7.239600 14.188697 2.715936 -0.201680 C 7.273309 -0.695645 2.969946 0.089457 C 8.283275 12.125599 1.695565 -0.251670 C 7.074946 11.783804 0.853629 -0.148620 C 7.108655 10.397006 0.206586 -0.259150 C 7.151439 9.297991 1.225008 0.209609 C 8.341617 8.688829 1.578196 -0.192307 C 8.350692 7.705095 2.541615 0.109214 C 6.098689 7.872471 2.828324 0.099790 C 6.020900 8.863305 1.879414 -0.191079 C 11.927708 9.420303 8.070933 0.630457 C 10.505458 9.748818 8.472411 -0.067537 C 10.146331 11.032388 8.835561 -0.041269 C 8.840765 11.305436 9.160598 -0.170284 C 7.931926 10.271908 9.167528 0.191591 C 9.513644 8.790778 8.476742 0.052883 C 6.330761 10.003068 12.547181 0.199541 C 6.464299 8.674299 12.199622 -0.184369 C 6.341133 7.734097 13.197256 -0.042980 C 6.101282 8.143281 14.500004 -0.093115 C 6.058498 9.503703 14.734525 0.065620 C 5.813461 7.195692 15.627565 0.628969 C 4.834611 10.286982 6.412614 0.591348 C 6.158328 10.933237 6.115511 -0.091696 C 7.247379 10.220327 5.656864 0.065468 C 8.589246 12.059580 5.666392 0.202319 C 7.574095 12.863578 6.146694 -0.189420 C 6.351505 12.285182 6.367788 -0.051475 C 10.182632 -1.067887 6.987763 0.194837 C 10.129476 0.303018 7.203228 -0.182248 C 10.112622 0.749818 8.505110 -0.062280 C 10.164482 -0.166602 9.548868 -0.084878 C 10.224120 -1.504036 9.208672 0.062473 C 10.189115 0.227387 11.002549 0.589601 C 2.876911 13.572885 8.769514 0.099204 C 2.906731 -1.331403 9.058171 -0.213199 C 1.833237 -0.518313 8.757171 0.197197 C 0.757150 -1.132285 8.111427 -0.201680 C 0.790859 13.752057 7.857417 0.089457 C 1.800825 0.930814 9.131798 -0.251670 C 0.592496 1.272609 9.973733 -0.148620 C 0.626205 2.659407 10.620776 -0.259150 C 0.668989 3.758422 9.602355 0.209609 C 1.859167 4.367583 9.249166 -0.192307 C 1.868242 5.351318 8.285747 0.109214 C 12.581139 5.183942 7.999039 0.099790 C 12.503350 4.193108 8.947949 -0.191080 C 7.519642 6.232816 18.898295 0.630457 C 8.941892 6.561331 19.299774 -0.067537 C 9.301019 7.844900 19.662923 -0.041269 C 10.606585 8.117949 19.987961 -0.170284 C 11.515424 7.084421 19.994890 0.191591 C 9.933706 5.603290 19.304105 0.052883 C 0.151689 13.190556 1.719818 0.199540 C 0.018151 11.861787 1.372260 -0.184369 C 0.141317 10.921584 2.369893 -0.042980 C 0.381168 11.330768 3.672641 -0.093115 C 0.423952 12.691190 3.907162 0.065620 C 0.668989 10.383179 4.800203 0.628969 C 1.647839 7.099494 17.239976 0.591348 C 0.324123 7.745749 16.942873 -0.091696 C 12.199971 7.032839 16.484226 0.065468 C 10.858104 8.872093 16.493754 0.202319 C 11.873255 9.676091 16.974056 -0.189420 C 0.130945 9.097695 17.195151 -0.051475 C 9.264718 -4.255375 17.815126 0.194837 C 9.317874 -2.884469 18.030590 -0.182248 C 9.334728 -2.437670 19.332472 -0.062280 C 9.282868 -3.354090 20.376230 -0.084878 C 9.223230 -4.691524 20.036034 0.062473 C 9.258235 3.414875 0.175187 0.589601 C 3.605539 10.385397 19.596876 0.099204 C 3.575719 -4.518891 19.885534 -0.213199 C 4.649213 -3.705801 19.584533 0.197197 C 5.725300 -4.319772 18.938789 -0.201680 C 5.691591 10.564570 18.684779 0.089457 C 4.681625 -2.256674 19.959160 -0.251670 C 5.889954 -1.914879 20.801096 -0.148620 C 5.856245 -0.528081 21.448139 -0.259150 C 5.813461 0.570934 20.429717 0.209609 C 4.623283 1.180096 20.076529 -0.192307 C 4.614208 2.163830 19.113110 0.109214 C 6.866211 1.996454 18.826401 0.099789 C 6.944000 1.005620 19.775311 -0.191079 C 1.037192 0.448622 13.583792 0.630457 C 2.459442 0.120107 13.182314 -0.067537 C 2.818569 -1.163463 12.819164 -0.041269 C 4.124135 -1.436511 12.494127 -0.170284 C 5.032974 -0.402983 12.487197 0.191591 C 3.451256 1.078147 13.177983 0.052883 C 6.634139 -0.134143 9.107544 0.199541 C 6.500601 1.194626 9.455103 -0.184369 C 6.623767 2.134828 8.457469 -0.042980 C 6.863618 1.725644 7.154721 -0.093115 C 6.906402 0.365222 6.920200 0.065620 C 7.151439 2.673233 6.027160 0.628969 C 8.130289 -0.418057 15.242111 0.591348 C 6.806573 -1.064312 15.539214 -0.091696 C 5.717521 -0.351402 15.997861 0.065468 C 4.375654 -2.190655 15.988333 0.202319 C 5.390805 -2.994653 15.508031 -0.189420 C 6.613395 -2.416257 15.286937 -0.051475 C 2.782268 10.936812 14.666962 0.194837 C 2.835424 9.565907 14.451497 -0.182248 C 2.852278 9.119107 13.149615 -0.062280 C 2.800418 10.035527 12.105857 -0.084878 C 2.740780 11.372961 12.446053 0.062473 C 2.775785 9.641538 10.652176 0.589601 C 10.087989 -3.703960 12.885211 0.099204 C 10.058169 11.200328 12.596554 -0.213199 C 11.131663 10.387238 12.897554 0.197197 C 12.207750 11.001210 13.543298 -0.201680 C 12.174041 -3.883132 13.797308 0.089457 C 11.164075 8.938111 12.522927 -0.251670 C 12.372404 8.596316 11.680992 -0.148620 C 12.338695 7.209518 11.033949 -0.259150 C 12.295911 6.110503 12.052370 0.209609 C 11.105733 5.501342 12.405559 -0.192307 C 11.096658 4.517607 13.368978 0.109214 C 0.383761 4.684983 13.655686 0.099790 C 0.461550 5.675817 12.706776 -0.191079 S 12.805043 -4.704283 21.064850 -0.029458 S 12.694711 2.508016 1.260955 0.004398 S 3.647415 -1.569253 5.539062 -0.000425 S 3.774212 0.451896 5.467602 -0.007917 S 6.322593 11.385720 11.417237 -0.029458 S 6.212261 10.548396 9.566408 0.004398 S 10.129865 14.625665 5.288300 -0.000425 S 10.256662 12.604517 5.359761 -0.007917 S 0.159857 14.573208 0.589875 -0.029458 S 0.270189 7.360909 20.393770 0.004398 S 9.317485 11.438178 16.115663 -0.000425 S 9.190688 9.417029 16.187123 -0.007917 S 6.642307 -1.516795 10.237488 -0.029458 S 6.752639 -0.679471 12.088317 0.004398 S 2.835035 -4.756740 16.366425 -0.000425 S 2.708238 -2.735592 16.294964 -0.007917 N 1.768412 4.028682 1.985738 -0.312645 N 12.657632 -3.749561 18.683697 -0.272143 N 1.968072 2.305765 5.407618 -0.322773 N 3.746856 15.029342 2.869251 -0.295923 N 8.306611 0.076318 2.646424 -0.241258 N 7.256455 7.292941 3.176315 -0.257908 N 8.250862 9.027730 8.841624 -0.312645 N 6.175182 10.430998 13.798391 -0.272143 N 8.450522 10.750647 5.419745 -0.322773 N 10.229306 -1.972930 7.958111 -0.295923 N 1.824161 12.980094 8.180939 -0.241258 N 0.774005 5.763471 7.651047 -0.257909 N 11.196488 5.840243 19.668987 -0.312645 N 0.307268 13.618486 2.971028 -0.272143 N 10.996828 7.563160 16.247107 -0.322773 N 9.218044 -5.160417 18.785474 -0.295923 N 4.658289 9.792607 19.008301 -0.241258 N 5.708445 2.575984 18.478410 -0.257908 N 4.714038 0.841195 12.813101 -0.312645 N 6.789718 -0.562073 7.856334 -0.272143 N 4.514378 -0.881722 16.234980 -0.322773 N 2.735594 11.841855 13.696614 -0.295923 N 11.140739 -3.111169 13.473786 -0.241258 N 12.190895 4.105454 14.003678 -0.257908 O 5.585279 4.623092 3.514562 -0.617820 O 6.345022 2.946409 2.271364 -0.559251 O 12.188302 0.683875 17.074751 -0.568176 O 12.214232 -1.050053 15.728043 -0.586492 O 10.375809 1.996205 4.130639 -0.595462 O 11.232789 4.024539 4.473433 -0.631554 O 3.658695 7.409671 20.669002 -0.599104 O 3.759821 5.241512 21.170309 -0.602891 O 8.983379 4.618166 3.166570 -0.892403 O 12.067729 8.433321 7.312801 -0.617820 O 12.827472 10.110004 8.555998 -0.559251 O 5.705852 5.997562 15.407337 -0.568176 O 5.731782 7.731490 16.754044 -0.586492 O 3.893359 11.060208 6.696724 -0.595462 O 4.750339 9.031873 6.353929 -0.631554 O 10.141145 -0.728234 11.813086 -0.599104 O 10.242271 1.439926 11.311779 -0.602891 O 2.500929 8.438247 7.660792 -0.892403 O 7.379621 5.245833 18.140163 -0.617820 O 6.619878 6.922516 19.383361 -0.559251 O 0.776598 9.185050 4.579974 -0.568176 O 0.750668 10.918978 5.926682 -0.586492 O 2.589091 7.872720 17.524086 -0.595462 O 1.732111 5.844386 17.181292 -0.631554 O 9.306205 2.459254 0.985723 -0.599104 O 9.205079 4.627413 0.484416 -0.602891 O 3.981521 5.250759 18.488155 -0.892403 O 0.897171 1.435604 14.341924 -0.617820 O 0.137428 -0.241079 13.098727 -0.559251 O 7.259048 3.871363 6.247388 -0.568176 O 7.233118 2.137435 4.900681 -0.586492 O 9.071541 -1.191283 14.958001 -0.595462 O 8.214561 0.837052 15.300796 -0.631554 O 2.823755 10.597159 9.841639 -0.599104 O 2.722629 8.428999 10.342946 -0.602891 O 10.463971 1.430678 13.993933 -0.892403 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 Cd 8.393347 2.324312 3.031012 1.004825 167.483545 0.40188418E+04 0.14962526E+06 23.574743 20.242481 0.796357 1.986297 0.997245 75.116330 198.423604 0.430273 0.382347 -1.197030 -0.003938 0.015591 -0.002285 0.016242 0.007783 -0.000031 -0.040427 0.155234 0.091184 -0.105225 0.042227 0.062999 26.922719 28.068997 -2.160953 -1.220323 23.246354 -3.017378 29.452805 0.000001 2 Cd 7.330354 5.477561 4.623500 1.032790 132.396265 0.31466790E+04 0.11037657E+06 19.674008 17.291009 1.108999 2.089523 0.997889 72.966418 188.049295 0.490075 0.356303 -1.216416 -0.020888 -0.063461 0.074894 0.100363 -0.041558 -0.028033 0.132341 0.281569 0.061210 -0.224487 0.063624 0.160863 22.283263 14.938763 0.251727 1.230814 32.142537 -4.505862 19.768488 0.000002 3 Cd 1.910897 10.732101 7.796351 1.004825 167.483577 0.40188414E+04 0.14962524E+06 23.574744 20.242478 0.796357 1.986297 0.997245 75.116329 198.423600 0.430273 0.382347 -1.197030 -0.003938 -0.015591 0.002285 0.016242 -0.007783 0.000031 -0.040427 0.155234 0.091184 -0.105225 0.042227 0.062999 26.922721 28.068999 2.160953 1.220328 23.246358 -3.017374 29.452808 0.000001 4 Cd 0.847904 7.578852 6.203862 1.032791 132.396255 0.31466794E+04 0.11037658E+06 19.674007 17.291011 1.108999 2.089523 0.997889 72.966417 188.049294 0.490075 0.356303 -1.216416 -0.020888 0.063461 -0.074894 0.100363 0.041558 0.028033 0.132341 0.281569 0.061211 -0.224487 0.063624 0.160863 22.283259 14.938763 -0.251726 -1.230813 32.142529 -4.505857 19.768486 0.000002 5 Cd 4.571553 7.544613 18.623713 1.004825 167.483551 0.40188418E+04 0.14962526E+06 23.574744 20.242481 0.796357 1.986297 0.997245 75.116330 198.423603 0.430273 0.382347 -1.197030 0.003938 -0.015591 0.002285 0.016242 0.007783 -0.000031 -0.040426 0.155234 0.091184 -0.105225 0.042227 0.062999 26.922720 28.068999 -2.160953 -1.220322 23.246354 -3.017378 29.452806 0.000001 6 Cd 5.634546 4.391364 17.031225 1.032791 132.396268 0.31466791E+04 0.11037657E+06 19.674008 17.291010 1.108999 2.089523 0.997889 72.966418 188.049297 0.490075 0.356303 -1.216416 0.020888 0.063461 -0.074894 0.100363 -0.041558 -0.028033 0.132341 0.281569 0.061211 -0.224487 0.063624 0.160863 22.283263 14.938764 0.251726 1.230814 32.142538 -4.505862 19.768488 0.000002 7 Cd 11.054003 -0.863176 13.858374 1.004825 167.483578 0.40188413E+04 0.14962524E+06 23.574744 20.242478 0.796357 1.986297 0.997245 75.116328 198.423597 0.430273 0.382347 -1.197030 0.003938 0.015591 -0.002285 0.016242 -0.007783 0.000031 -0.040426 0.155234 0.091184 -0.105225 0.042227 0.062999 26.922722 28.069001 2.160953 1.220327 23.246358 -3.017374 29.452808 0.000001 8 Cd 12.116996 2.290073 15.450863 1.032791 132.396247 0.31466792E+04 0.11037657E+06 19.674007 17.291010 1.108999 2.089523 0.997889 72.966416 188.049290 0.490075 0.356303 -1.216416 0.020888 -0.063461 0.074894 0.100363 0.041558 0.028033 0.132341 0.281569 0.061211 -0.224487 0.063624 0.160863 22.283258 14.938763 -0.251725 -1.230813 32.142527 -4.505856 19.768485 0.000002 9 H 9.062465 4.691893 2.353869 0.461407 0.321919 0.17975797E+01 0.12832902E+02 0.963527 0.935371 -1.260075 2.483099 0.999976 2.237584 6.386482 0.470066 1.825201 -0.614194 -0.001387 0.000845 -0.003385 0.003755 -0.000637 0.003874 -0.000546 0.014574 -0.033718 -0.011865 -0.001681 0.013546 0.980098 0.843933 -0.024001 0.056806 0.858080 -0.007878 1.238279 -0.000000 10 H 9.715896 4.574133 3.531886 0.458347 0.339767 0.18927075E+01 0.13631200E+02 0.983869 0.947563 -1.249955 2.483937 0.999958 2.221588 6.283798 0.478070 1.778952 -0.620694 0.005235 0.001425 0.000056 0.005426 0.004286 -0.009449 0.001298 -0.002171 0.010065 -0.011319 0.000878 0.010441 1.009044 1.126915 -0.095126 0.226127 0.879721 -0.061848 1.020496 -0.000000 11 H 4.301754 1.348666 1.968415 0.115078 1.060251 0.79810297E+01 0.79291190E+02 1.792644 1.711652 -1.289963 2.273816 0.993883 3.756318 11.020191 0.447854 1.376586 -0.687458 0.028282 -0.030336 -0.005219 0.041802 -0.011390 0.001040 0.014678 0.003217 -0.030192 -0.021396 0.001671 0.019725 1.809741 1.959652 -0.397265 0.031251 2.051874 -0.034669 1.417697 0.000000 12 H 2.093831 0.884109 1.455198 0.123932 0.959462 0.71019552E+01 0.69263043E+02 1.738958 1.661239 -1.519803 2.168406 0.990925 3.930031 11.828193 0.430987 1.457195 -0.670563 -0.004428 -0.034016 -0.002340 0.034382 -0.000797 -0.003677 0.003785 -0.006051 -0.029295 -0.011440 0.002404 0.009036 1.754884 1.595890 0.239479 0.058196 2.194842 0.119266 1.473920 0.000000 13 H 3.254190 5.127426 2.618056 0.085559 1.282743 0.94229853E+01 0.95804714E+02 1.909296 1.764707 -1.053298 2.365281 0.997504 3.607076 10.080135 0.486094 1.239332 -0.718870 0.005366 0.038862 0.015623 0.042227 -0.003020 -0.000088 0.005930 -0.019800 -0.040474 -0.014637 -0.003551 0.018188 1.968930 1.730880 0.340997 0.063201 2.577944 0.313612 1.597965 0.000000 14 H 0.149096 -1.739812 21.160997 0.125096 1.319639 0.99369683E+01 0.10313788E+03 1.990864 1.845985 -1.377940 2.224523 0.994233 3.772675 10.911757 0.458890 1.285978 -0.707032 0.007478 0.018266 0.029141 0.035197 -0.002557 0.005738 0.008811 -0.026493 -0.018404 -0.015962 -0.003408 0.019370 2.047340 1.696553 0.025554 0.307803 1.628418 0.141152 2.817047 0.000000 15 H 12.901372 -0.147663 19.482756 0.119066 1.039457 0.74425855E+01 0.70299294E+02 1.570637 1.502491 -0.818909 2.496842 0.999465 3.097219 7.953142 0.570095 1.137448 -0.745280 0.003897 0.037966 0.010883 0.039687 0.003739 0.002505 0.007543 -0.021260 0.016559 -0.014114 -0.000918 0.015032 1.576571 1.311372 0.073502 0.037400 2.035929 0.135993 1.382411 0.000001 16 H 12.421671 -3.106179 16.869031 0.087530 1.019047 0.73970810E+01 0.72506057E+02 1.775759 1.667375 -1.275184 2.265506 0.992957 3.956418 11.739089 0.443358 1.409410 -0.679657 -0.005063 -0.014622 -0.040571 0.043422 -0.001625 0.000825 0.008120 -0.013384 0.023902 -0.011090 -0.002786 0.013876 1.824018 1.455364 0.036098 0.088969 1.599190 0.204441 2.417502 0.000000 17 H 0.654727 3.745773 5.324897 0.073230 1.320696 0.10107630E+02 0.10647053E+03 2.059400 1.909467 -1.444206 2.172940 0.991614 4.208000 12.689568 0.429853 1.352714 -0.690842 -0.002200 0.037122 0.002231 0.037254 0.006504 0.000214 0.004369 -0.007254 -0.024058 -0.009426 -0.002783 0.012209 2.118307 1.707423 -0.150876 -0.018994 2.863335 0.378369 1.784162 -0.000000 18 H 1.231666 -0.711277 4.512845 0.117130 1.034527 0.76342781E+01 0.76040071E+02 1.837314 1.726296 -1.642593 2.091804 0.991353 4.235543 13.009614 0.420086 1.463840 -0.667794 -0.000947 -0.030785 -0.008408 0.031927 0.001917 -0.007341 -0.001132 -0.008532 -0.047489 -0.018294 0.005407 0.012887 1.867423 1.622171 -0.240359 -0.056794 2.468715 0.228483 1.511382 0.000000 19 H 12.129960 0.256688 4.138218 0.104009 1.058429 0.79841957E+01 0.80055363E+02 1.837456 1.745519 -1.565479 2.131284 0.990778 4.141296 12.573692 0.426872 1.431031 -0.674659 -0.026470 -0.018256 -0.016694 0.036230 0.000814 0.008587 0.008331 0.005377 -0.005915 -0.012406 -0.000004 0.012409 1.871328 2.246523 0.352346 0.231279 1.783684 0.130476 1.583777 0.000000 20 H 3.623690 12.155173 4.337441 0.136234 0.901166 0.63293956E+01 0.59566247E+02 1.636875 1.545163 -1.072926 2.386639 0.996520 3.539763 10.233262 0.460098 1.414547 -0.680215 -0.002031 -0.026023 0.026088 0.036904 0.001130 -0.001240 0.002340 -0.026900 0.002604 -0.014053 0.000573 0.013480 1.679119 1.383918 -0.005593 0.012642 1.635762 -0.473357 2.017677 -0.000000 21 H 3.583498 11.394874 2.141652 0.112259 1.055886 0.80202470E+01 0.78900726E+02 1.721861 1.665865 -0.978759 2.415357 0.998036 3.509967 9.883214 0.479833 1.297546 -0.705458 -0.005234 -0.036643 -0.004497 0.037287 0.001531 0.000419 -0.006292 -0.029042 -0.006063 -0.013645 -0.003965 0.017611 1.719861 1.486164 -0.037238 -0.052196 2.169220 0.154033 1.504199 -0.000000 22 H 3.781861 15.179973 0.926822 0.094139 1.080441 0.79283255E+01 0.78475121E+02 1.803068 1.694986 -1.170095 2.322100 0.994836 3.753734 10.918309 0.455380 1.358882 -0.691111 0.004142 0.031563 -0.031006 0.044438 0.002595 -0.003714 -0.008645 -0.022675 -0.004277 -0.011948 -0.004901 0.016849 1.844590 1.396035 -0.008810 -0.036079 2.001979 -0.463981 2.135757 0.000000 23 H 10.098361 0.002935 1.838486 0.092008 1.042795 0.73898896E+01 0.72228744E+02 1.789770 1.656802 -1.246073 2.286598 0.993493 3.839193 11.278203 0.449883 1.392947 -0.683443 0.037656 0.025921 -0.010999 0.047020 0.004885 -0.005929 0.002623 0.002505 -0.028678 -0.012618 0.002235 0.010383 1.861435 2.128573 0.494606 -0.191937 1.898586 -0.165721 1.557145 0.000001 24 H 10.142441 14.022960 1.364248 0.118285 0.959557 0.71134271E+01 0.69249769E+02 1.723284 1.649861 -1.381732 2.223951 0.992843 3.912913 11.681444 0.438449 1.434985 -0.674632 0.023372 -0.015346 -0.012203 0.030507 -0.003494 -0.002656 0.007101 -0.010800 -0.025710 -0.011210 -0.002121 0.013330 1.740690 2.082254 -0.217104 -0.332044 1.546925 0.136014 1.592890 0.000000 25 H 6.501897 13.684124 2.973194 0.124565 0.890787 0.65461099E+01 0.62203202E+02 1.624321 1.572295 -1.237715 2.302767 0.994222 3.675236 10.719445 0.455156 1.416172 -0.679181 -0.025070 -0.019981 0.009789 0.033519 0.000559 -0.007563 0.001126 -0.011193 -0.028576 -0.013967 0.003542 0.010425 1.634271 1.927606 0.318245 -0.172588 1.582971 -0.048000 1.392237 0.000000 26 H 6.539496 -0.303432 3.386799 0.088968 1.020998 0.72993323E+01 0.71042830E+02 1.756829 1.640445 -1.211566 2.300251 0.993987 3.817251 11.148388 0.455195 1.382521 -0.685510 -0.037180 0.019369 0.020416 0.046630 -0.001416 -0.010541 0.000986 -0.008408 -0.015086 -0.014033 0.005274 0.008759 1.803417 2.131704 -0.322321 -0.343103 1.653699 0.215954 1.624848 0.000001 27 H 8.272903 11.587300 2.503286 0.118702 1.000726 0.79326791E+01 0.78612837E+02 1.721458 1.698686 -1.113393 2.341869 0.994141 3.785700 11.056393 0.453101 1.364073 -0.689716 -0.008717 -0.011698 0.023103 0.027323 0.001611 -0.005326 -0.003527 0.005735 0.022020 -0.007405 -0.003432 0.010837 1.715057 1.358631 0.046992 0.018588 1.754969 -0.328918 2.031573 -0.000000 28 H 9.088395 11.905460 1.201837 0.114654 0.962010 0.75230869E+01 0.72786357E+02 1.617833 1.608996 -0.693802 2.540663 0.999365 3.471028 9.671228 0.490577 1.290461 -0.706899 0.017968 -0.001217 -0.018117 0.025545 0.002912 -0.004969 0.003308 0.006768 -0.006952 -0.008090 0.000804 0.007286 1.601570 1.802543 -0.030995 -0.268002 1.470313 0.101217 1.531854 -0.000000 29 H 6.990674 12.448559 0.151583 0.112625 0.958864 0.74496196E+01 0.72539843E+02 1.663715 1.639062 -0.964218 2.415043 0.995987 3.679274 10.586911 0.465131 1.352346 -0.692496 -0.000021 0.022495 -0.022483 0.031804 0.000698 0.004247 -0.003687 -0.009447 -0.004864 -0.007784 0.000581 0.007203 1.671813 1.364640 -0.003415 0.044906 1.759986 -0.388635 1.890813 -0.000000 30 H 6.284087 11.843623 1.411888 0.096511 0.955882 0.75743045E+01 0.74153712E+02 1.662758 1.654151 -1.130806 2.332822 0.993760 3.813126 11.046986 0.461825 1.354686 -0.691328 -0.020059 -0.000886 0.018612 0.027378 0.004716 -0.003168 0.003669 0.004936 0.011401 -0.009012 0.003188 0.005824 1.653967 1.899671 -0.061590 -0.313482 1.480416 0.094592 1.581814 0.000000 31 H 6.320389 3.910963 21.306084 0.126273 0.931391 0.71094536E+01 0.68774509E+02 1.663148 1.624768 -1.144948 2.335684 0.993673 3.727537 10.870902 0.454713 1.392445 -0.683946 -0.025002 0.004819 -0.015009 0.029556 0.004620 0.007384 -0.002546 0.003838 0.012325 -0.010139 0.000423 0.009716 1.674913 1.760930 0.093098 0.384482 1.546257 0.109919 1.717553 -0.000000 32 H 7.887845 3.956673 21.288760 0.112631 1.049955 0.84342480E+01 0.84201519E+02 1.730892 1.714719 -0.922948 2.427944 0.996733 3.661479 10.457618 0.469312 1.307286 -0.702657 0.020650 0.005772 -0.011910 0.024527 -0.005461 -0.006124 -0.002185 0.006626 -0.000319 -0.009323 0.000430 0.008893 1.722766 1.770108 0.038435 -0.329316 1.597233 0.008422 1.800956 -0.000000 33 H 9.135069 8.942040 1.165024 0.139282 0.949671 0.68887751E+01 0.64160402E+02 1.512352 1.474240 -0.789673 2.521507 0.999817 3.017996 7.829351 0.555847 1.183111 -0.734095 0.030127 0.010203 -0.014742 0.035058 -0.002137 -0.006100 -0.011017 0.015454 -0.017132 -0.017558 0.004763 0.012795 1.498552 1.706258 0.152290 -0.204713 1.431859 -0.105105 1.357538 0.000000 34 H 9.163591 7.307516 2.760977 0.096147 1.145044 0.81110794E+01 0.79012430E+02 1.744555 1.618166 -0.770630 2.511746 0.999655 3.294505 8.856947 0.519387 1.210594 -0.726945 0.048524 -0.017709 0.005477 0.051944 -0.005996 -0.001468 -0.008580 0.031704 -0.021799 -0.019505 -0.001076 0.020581 1.793614 2.074699 -0.452136 0.250804 1.845280 -0.155558 1.460863 0.000001 35 H 5.316905 7.590307 3.246043 0.097784 1.163431 0.84935102E+01 0.84290214E+02 1.805156 1.688954 -0.914800 2.446826 0.998310 3.462171 9.614140 0.490046 1.259446 -0.714719 -0.045659 -0.011592 0.020079 0.051209 -0.001785 -0.003887 -0.012913 0.027450 -0.028424 -0.022542 0.003549 0.018993 1.835947 2.045019 0.300455 -0.403086 1.747307 -0.143527 1.715513 0.000000 36 H 5.197628 9.245782 1.678241 0.139817 0.971079 0.71379795E+01 0.67932801E+02 1.610420 1.558752 -0.863145 2.488584 0.999457 3.225753 8.817824 0.504188 1.276468 -0.711190 -0.029609 0.016753 -0.006384 0.034614 -0.000661 -0.004057 -0.010688 0.014943 -0.019998 -0.016608 0.004642 0.011966 1.609493 1.830378 -0.319578 0.102538 1.636349 -0.086738 1.361751 0.000000 37 H 2.580015 8.364519 8.473494 0.461407 0.321920 0.17975811E+01 0.12832914E+02 0.963527 0.935371 -1.260075 2.483099 0.999976 2.237584 6.386482 0.470066 1.825201 -0.614195 -0.001387 -0.000845 0.003385 0.003755 0.000637 -0.003874 -0.000546 0.014574 -0.033718 -0.011865 -0.001681 0.013546 0.980098 0.843934 0.024001 -0.056806 0.858081 -0.007878 1.238280 -0.000000 38 H 3.233446 8.482279 7.295477 0.458347 0.339767 0.18927073E+01 0.13631198E+02 0.983869 0.947563 -1.249955 2.483937 0.999958 2.221588 6.283797 0.478070 1.778952 -0.620694 0.005235 -0.001425 -0.000056 0.005426 -0.004286 0.009449 0.001298 -0.002171 0.010065 -0.011319 0.000878 0.010441 1.009044 1.126915 0.095125 -0.226127 0.879720 -0.061848 1.020495 -0.000000 39 H 10.784204 11.707747 8.858948 0.115078 1.060251 0.79810288E+01 0.79291181E+02 1.792644 1.711652 -1.289963 2.273816 0.993883 3.756318 11.020192 0.447854 1.376586 -0.687458 0.028282 0.030336 0.005219 0.041802 0.011390 -0.001040 0.014678 0.003217 -0.030192 -0.021396 0.001671 0.019725 1.809741 1.959652 0.397265 -0.031250 2.051874 -0.034669 1.417697 0.000000 40 H 8.576281 12.172304 9.372165 0.123932 0.959463 0.71019621E+01 0.69263125E+02 1.738958 1.661240 -1.519803 2.168406 0.990925 3.930031 11.828193 0.430987 1.457195 -0.670563 -0.004428 0.034016 0.002340 0.034382 0.000797 0.003677 0.003785 -0.006051 -0.029295 -0.011440 0.002404 0.009036 1.754884 1.595890 -0.239479 -0.058196 2.194842 0.119266 1.473920 0.000000 41 H 9.736640 7.928987 8.209306 0.085559 1.282743 0.94229869E+01 0.95804736E+02 1.909296 1.764707 -1.053298 2.365281 0.997504 3.607076 10.080136 0.486094 1.239333 -0.718870 0.005366 -0.038862 -0.015623 0.042227 0.003020 0.000088 0.005930 -0.019800 -0.040474 -0.014637 -0.003551 0.018188 1.968930 1.730880 -0.340997 -0.063201 2.577944 0.313612 1.597965 0.000000 42 H 6.631546 8.421249 11.321090 0.125096 1.319639 0.99369651E+01 0.10313784E+03 1.990864 1.845985 -1.377940 2.224523 0.994233 3.772674 10.911755 0.458890 1.285978 -0.707032 0.007478 -0.018266 -0.029141 0.035197 0.002557 -0.005738 0.008811 -0.026493 -0.018403 -0.015962 -0.003408 0.019370 2.047340 1.696554 -0.025554 -0.307803 1.628418 0.141152 2.817048 0.000000 43 H 6.418922 6.829101 12.999331 0.119066 1.039457 0.74425856E+01 0.70299290E+02 1.570636 1.502491 -0.818909 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-0.014598 0.029177 0.000246 -0.001411 -0.054099 0.033483 -0.042658 -0.066081 0.023787 0.042294 11.209510 6.879879 0.136716 0.977604 10.060603 -5.051773 16.688047 -0.000000 325 O 10.242271 1.439926 11.311779 -0.602891 30.739828 0.49924949E+03 0.11754419E+05 7.630100 6.829895 0.883655 2.325992 0.998140 27.764899 71.685106 0.742473 0.350382 -1.148573 -0.002155 -0.046523 0.006618 0.047041 0.009307 0.003697 0.048628 0.029432 -0.146279 -0.076291 0.028179 0.048113 7.976788 5.578469 1.224220 0.340662 10.559127 2.153772 7.792768 -0.000001 326 O 2.500929 8.438247 7.660792 -0.892403 33.738789 0.66246320E+03 0.17013025E+05 8.660669 8.243155 -0.628002 1.819607 0.995419 31.310857 89.010964 0.620054 0.384642 -1.104091 -0.057569 0.000335 -0.016577 0.059909 -0.003924 -0.009583 -0.004837 0.048451 -0.008005 -0.024738 -0.003875 0.028613 9.049627 9.092403 1.597789 -0.921152 8.658050 -0.220002 9.398427 0.000001 327 O 7.379621 5.245833 18.140163 -0.617820 36.443861 0.58212411E+03 0.14290267E+05 8.706066 7.482734 0.394004 2.158605 0.996978 28.701946 76.507809 0.691743 0.360692 -1.136432 -0.007086 0.041036 0.022872 0.047511 0.029275 0.024535 0.007888 -0.095885 0.100286 -0.077130 0.024562 0.052567 9.472842 8.142552 2.736697 2.253061 11.566111 3.622255 8.709864 -0.000001 328 O 6.619878 6.922516 19.383361 -0.559251 33.944326 0.53325245E+03 0.12775535E+05 8.247417 7.126146 0.537451 2.234594 0.996350 27.190018 71.032863 0.715899 0.357115 -1.142045 0.003909 -0.010468 -0.011745 0.016211 -0.037901 -0.046288 -0.048292 -0.016240 0.034068 -0.088704 0.031219 0.057485 8.937623 12.838122 -3.191301 -0.534429 7.119976 0.293559 6.854770 -0.000001 329 O 0.776598 9.185050 4.579974 -0.568176 31.329440 0.46061444E+03 0.10643169E+05 7.760135 6.533438 0.629163 2.243569 0.999013 27.314471 70.176816 0.762773 0.347518 -1.149357 -0.010968 0.050259 0.019541 0.055028 0.005432 -0.016376 -0.024670 -0.012624 -0.160533 -0.062585 0.018800 0.043785 8.486556 5.057446 -0.612899 0.008417 13.682125 -1.254069 6.720097 -0.000001 330 O 0.750668 10.918978 5.926682 -0.586492 41.682146 0.65008177E+03 0.16406853E+05 9.626146 7.978524 0.093206 2.074163 0.994524 28.540423 77.164283 0.660907 0.367205 -1.131243 -0.016004 -0.001708 -0.013804 0.021203 0.025009 -0.014768 0.046077 0.100805 0.081698 -0.089782 0.040686 0.049096 10.793072 7.104395 0.185119 1.891655 7.524234 0.324695 17.750588 -0.000001 331 O 2.589091 7.872720 17.524086 -0.595462 42.183687 0.64647716E+03 0.16268500E+05 9.647842 7.916229 0.231836 2.116665 0.994258 28.548886 76.693763 0.669572 0.363509 -1.135831 -0.022263 -0.021242 -0.006450 0.031439 0.046119 0.002520 0.006111 0.036010 0.110008 -0.067969 0.027787 0.040183 10.978149 16.925814 2.562278 3.331813 8.154311 0.009219 7.854321 -0.000001 332 O 1.732111 5.844386 17.181292 -0.631554 33.460815 0.54230927E+03 0.13049270E+05 8.119904 7.138631 0.708544 2.246540 0.999360 28.756281 75.325042 0.722359 0.352382 -1.145691 0.008765 0.046776 0.018654 0.051115 -0.029061 -0.004909 -0.020292 -0.105361 0.088084 -0.075787 0.018031 0.057756 8.620111 7.844581 -2.001628 1.159852 12.030180 0.076935 5.985571 -0.000002 333 O 9.306205 2.459254 0.985723 -0.599104 42.893222 0.65296905E+03 0.16500743E+05 9.805977 7.988227 0.062331 2.059370 0.994190 28.811057 77.988131 0.661387 0.366471 -1.131620 0.006354 0.024451 -0.014598 0.029177 -0.000246 0.001411 -0.054098 0.033483 -0.042658 -0.066081 0.023787 0.042294 11.209503 6.879875 -0.136718 -0.977601 10.060604 -5.051768 16.688030 -0.000000 334 O 9.205079 4.627413 0.484416 -0.602891 30.739818 0.49924908E+03 0.11754407E+05 7.630097 6.829892 0.883655 2.325992 0.998140 27.764900 71.685110 0.742474 0.350382 -1.148573 0.002155 -0.046523 0.006618 0.047041 -0.009307 -0.003697 0.048628 0.029432 -0.146279 -0.076291 0.028179 0.048113 7.976786 5.578467 -1.224220 -0.340662 10.559128 2.153767 7.792762 -0.000001 335 O 3.981521 5.250759 18.488155 -0.892403 33.738784 0.66246300E+03 0.17013019E+05 8.660669 8.243154 -0.628002 1.819607 0.995419 31.310858 89.010969 0.620055 0.384642 -1.104091 0.057569 0.000335 -0.016577 0.059909 0.003924 0.009583 -0.004837 0.048451 -0.008005 -0.024738 -0.003875 0.028613 9.049626 9.092401 -1.597791 0.921153 8.658051 -0.220002 9.398426 0.000001 336 O 0.897171 1.435604 14.341924 -0.617820 36.443845 0.58212369E+03 0.14290254E+05 8.706063 7.482731 0.394004 2.158605 0.996978 28.701945 76.507804 0.691744 0.360692 -1.136432 -0.007086 -0.041036 -0.022872 0.047511 -0.029275 -0.024535 0.007888 -0.095885 0.100286 -0.077130 0.024562 0.052567 9.472839 8.142551 -2.736696 -2.253061 11.566105 3.622255 8.709862 -0.000001 337 O 0.137428 -0.241079 13.098727 -0.559251 33.944338 0.53325251E+03 0.12775537E+05 8.247419 7.126146 0.537451 2.234594 0.996350 27.190017 71.032861 0.715899 0.357115 -1.142045 0.003909 0.010468 0.011745 0.016211 0.037901 0.046287 -0.048292 -0.016240 0.034068 -0.088704 0.031219 0.057485 8.937626 12.838129 3.191308 0.534426 7.119983 0.293559 6.854768 -0.000001 338 O 7.259048 3.871363 6.247388 -0.568176 31.329450 0.46061467E+03 0.10643175E+05 7.760137 6.533439 0.629163 2.243569 0.999013 27.314469 70.176809 0.762773 0.347518 -1.149357 -0.010968 -0.050259 -0.019541 0.055028 -0.005432 0.016376 -0.024670 -0.012624 -0.160533 -0.062585 0.018800 0.043785 8.486559 5.057447 0.612899 -0.008417 13.682132 -1.254074 6.720097 -0.000001 339 O 7.233118 2.137435 4.900681 -0.586492 41.682135 0.65008150E+03 0.16406845E+05 9.626145 7.978522 0.093206 2.074163 0.994524 28.540423 77.164284 0.660907 0.367205 -1.131243 -0.016004 0.001708 0.013804 0.021203 -0.025009 0.014768 0.046077 0.100805 0.081698 -0.089782 0.040686 0.049096 10.793072 7.104394 -0.185118 -1.891656 7.524232 0.324689 17.750589 -0.000001 340 O 9.071541 -1.191283 14.958001 -0.595462 42.183691 0.64647718E+03 0.16268500E+05 9.647842 7.916229 0.231836 2.116665 0.994258 28.548887 76.693765 0.669572 0.363509 -1.135831 -0.022263 0.021242 0.006450 0.031439 -0.046119 -0.002520 0.006111 0.036010 0.110008 -0.067969 0.027787 0.040183 10.978150 16.925817 -2.562276 -3.331815 8.154309 0.009220 7.854323 -0.000001 341 O 8.214561 0.837052 15.300796 -0.631554 33.460831 0.54230977E+03 0.13049285E+05 8.119907 7.138634 0.708544 2.246540 0.999360 28.756281 75.325044 0.722358 0.352382 -1.145691 0.008765 -0.046776 -0.018654 0.051115 0.029061 0.004909 -0.020292 -0.105361 0.088084 -0.075786 0.018030 0.057756 8.620114 7.844584 2.001628 -1.159852 12.030183 0.076939 5.985575 -0.000002 342 O 2.823755 10.597159 9.841639 -0.599104 42.893242 0.65296935E+03 0.16500752E+05 9.805980 7.988229 0.062331 2.059371 0.994190 28.811057 77.988133 0.661387 0.366471 -1.131620 0.006354 -0.024451 0.014598 0.029177 0.000246 -0.001411 -0.054098 0.033483 -0.042658 -0.066081 0.023787 0.042294 11.209509 6.879879 0.136716 0.977604 10.060603 -5.051773 16.688046 -0.000000 343 O 2.722629 8.428999 10.342946 -0.602891 30.739829 0.49924952E+03 0.11754420E+05 7.630100 6.829895 0.883655 2.325992 0.998140 27.764899 71.685108 0.742473 0.350382 -1.148573 0.002155 0.046523 -0.006618 0.047041 0.009307 0.003697 0.048628 0.029432 -0.146279 -0.076291 0.028179 0.048113 7.976789 5.578470 1.224220 0.340663 10.559128 2.153772 7.792769 -0.000001 344 O 10.463971 1.430678 13.993933 -0.892403 33.738792 0.66246327E+03 0.17013027E+05 8.660671 8.243156 -0.628002 1.819607 0.995419 31.310859 89.010975 0.620054 0.384642 -1.104091 0.057569 -0.000335 0.016577 0.059909 -0.003924 -0.009583 -0.004837 0.048451 -0.008005 -0.024738 -0.003875 0.028613 9.049628 9.092405 1.597789 -0.921152 8.658051 -0.220002 9.398428 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000072 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= 28800 The rms potential error without charges in kcal/mol is= 6.17930 The rms potential error with partial charges in kcal/mol is= 1.86640 The RRMSE value at monopole order= 0.30204 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.86646 The RRMSE value at monopole order with cloud penetration is= 0.30205 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.93479 The RRMSE value at dipole order= 0.15128 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.91100 The RRMSE value at dipole order with cloud penetration= 0.14743 ****************************************************** 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.