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C -6.702756 13.903202 1.626212 -0.200846 C -7.036272 13.361387 5.892490 -0.501995 C -7.308811 16.339156 1.753305 -0.503588 C 0.295937 -0.142366 19.676295 0.605897 C 0.630651 0.158214 18.255165 -0.005669 C 0.801848 -0.869027 17.336630 -0.200977 C 1.031379 -0.605668 16.022374 0.148989 C 1.097906 0.727029 15.571771 -0.037199 C 1.015800 1.743543 16.478753 0.133629 C 0.802522 1.471172 17.830559 -0.197559 C 1.171707 -1.748097 15.037403 -0.507207 C 1.201332 3.200592 16.048370 -0.504389 C 1.548193 1.990386 9.962352 0.592282 C 1.461242 1.582597 11.412367 0.002221 C 0.208547 1.494931 11.978508 -0.205430 C 0.099270 1.207763 13.367865 0.141806 C 1.257131 1.017726 14.127534 -0.049898 C 2.503607 1.109463 13.512288 0.138966 C 2.598209 1.365322 12.148928 -0.196025 C -1.261523 1.156763 14.006218 -0.504213 C 3.789649 0.837134 14.309508 -0.508481 C 5.674390 12.251419 5.993587 0.600512 C 4.379393 11.836609 5.415892 -0.003942 C 3.236720 12.609592 5.618085 -0.197530 C 2.045465 12.258244 4.976843 0.142926 C 1.973897 11.160458 4.159405 -0.046404 C 3.119746 10.328324 3.994762 0.144611 C 4.312260 10.703204 4.650446 -0.201659 C 0.804387 13.112460 5.202144 -0.506315 C 3.019791 9.105127 3.217762 -0.508366 C -2.832722 9.979877 1.236268 0.594107 C -1.552221 10.234916 1.981494 0.009182 C -0.582731 11.000933 1.441349 -0.195928 C 0.566070 11.353931 2.172134 0.155710 C 0.743403 10.830362 3.405513 -0.046411 C -0.251934 10.000340 4.003427 0.143323 C -1.364099 9.757717 3.246646 -0.204230 C 1.666910 12.100098 1.554000 -0.507640 C -0.052859 9.441025 5.369676 -0.501706 C 10.127355 13.858480 7.758445 0.594615 C 11.404608 14.301308 8.388133 -0.010635 C 12.362832 13.324867 8.720308 -0.199980 C -8.214955 13.695977 9.407765 0.141297 C -8.044603 15.006435 9.789043 -0.043443 C -8.978699 16.022592 9.427984 0.148386 C -10.093892 15.617615 8.728973 -0.195352 C -7.194995 12.613712 9.763047 -0.501370 C 1.275983 -1.833972 9.794820 -0.505591 C -3.363054 15.859547 13.096348 0.592351 C -4.622055 15.725735 12.255802 -0.000050 C -4.535603 15.918107 10.883776 -0.204513 C -5.645410 15.722283 10.060560 0.139537 C -6.851155 15.354239 10.670028 -0.047335 C -6.946506 15.204443 12.033389 0.145814 C -5.817806 15.359834 12.816166 -0.200103 C -5.490639 15.905506 8.549887 -0.502127 C -8.258983 14.775169 12.689073 -0.503741 C 5.661007 8.688567 23.650837 0.605878 C 5.548487 8.252998 25.071967 -0.005638 C 6.539048 8.574434 25.990503 -0.200973 C 6.411091 8.249366 27.304759 0.148969 C 5.258988 7.576191 27.755361 -0.037234 C 4.319001 7.180630 26.848380 0.133611 C 4.462446 7.495426 25.496573 -0.197567 C 7.489656 8.651279 28.289729 -0.507217 C 3.111376 6.344535 27.278763 -0.504394 C 8.556943 13.526825 4.480026 0.592263 C 8.878785 13.791911 3.030011 0.002228 C 8.379321 14.944067 2.463870 -0.205429 C 8.583824 15.173383 1.074513 0.141796 C 9.286045 14.233362 0.314844 -0.049907 C 9.779030 13.084847 0.930089 0.138931 C 9.595551 12.882984 2.293450 -0.196079 C 8.002007 16.404580 0.436160 -0.504214 C 10.613354 12.068988 0.132870 -0.508484 O 4.990831 7.692752 20.343533 -0.531478 O 7.140343 7.825948 20.961667 -0.549229 O 4.514904 11.201280 21.995741 -0.533313 O 6.733305 11.583777 21.920641 -0.540181 O 7.600635 11.545006 8.495006 -0.537673 O 7.153249 13.698489 8.858954 -0.536856 O 4.785189 10.251301 19.413444 -0.536195 O 7.027924 10.173129 19.546314 -0.531624 O 12.994178 0.536974 28.665231 -0.536352 O -8.140808 1.986670 27.036131 -0.508484 O 7.715818 -2.493070 16.213013 -0.538323 O 8.689962 -1.261589 14.601244 -0.538157 O 0.870887 0.911303 22.983600 -0.531494 O 1.743214 -1.057756 22.365466 -0.549241 O -2.462226 -0.283114 21.331392 -0.533308 O -1.779408 -2.428193 21.406492 -0.540187 O 2.866360 3.752364 5.947371 -0.537701 O 0.748993 3.157050 5.583423 -0.536894 O -1.494573 -0.085221 23.913689 -0.536232 O -0.391701 -2.039611 23.780819 -0.531659 O 10.909694 -2.894097 14.661902 -0.542670 O -0.116316 15.195026 16.291002 -0.515053 O 11.166469 3.186718 27.114120 -0.532795 O 10.522441 1.754681 28.725889 -0.532010 O 2.513292 4.659073 8.541222 -0.531471 O 0.363780 4.525877 7.923088 -0.549236 O 2.989219 1.150545 6.889014 -0.533305 O 0.770818 0.768048 6.964114 -0.540188 O -0.096512 0.806819 20.389749 -0.537688 O 0.350874 -1.346664 20.025801 -0.536865 O 2.718934 2.100524 9.471311 -0.536186 O 0.476199 2.178696 9.338441 -0.531628 O -5.490055 11.814851 0.219524 -0.536344 O 15.644931 10.365155 1.848624 -0.508488 O -0.211695 14.844895 12.671742 -0.538329 O -1.185839 13.613414 14.283511 -0.538148 O 6.633236 11.440522 5.901155 -0.531482 O 5.760909 13.409581 6.519289 -0.549233 O 9.966349 12.634939 7.553363 -0.533298 O 9.283531 14.780018 7.478263 -0.540181 O 4.637763 8.599461 22.937384 -0.537712 O 6.755130 9.194775 23.301332 -0.536889 O 8.998696 12.437046 4.971066 -0.536220 O 7.895824 14.391436 5.103936 -0.531647 O -3.405571 15.245922 14.222853 -0.542660 O 7.620439 -2.843201 12.593753 -0.515058 O -3.662346 9.165107 1.770635 -0.532799 O -3.018318 10.597144 0.158866 -0.532003 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 4.533724 9.426795 21.160683 0.857659 52.639044 0.76586752E+03 0.19459223E+05 12.325694 9.596294 0.986257 2.247640 0.995973 40.057282 97.159098 0.534625 0.450905 -1.112100 -0.139632 -0.013182 -0.011628 0.140734 -0.020535 -0.018711 0.000696 -0.166620 0.167132 -0.115654 0.054895 0.060759 17.411717 7.489669 -1.141597 -0.942798 22.948664 -0.576622 21.796818 -0.652009 2 Cu 7.112782 9.715517 21.445775 0.861794 52.944608 0.76543510E+03 0.19448589E+05 12.379812 9.596191 0.964450 2.241518 0.995934 40.030780 97.146243 0.534325 0.451150 -1.111771 0.140803 0.009081 0.012522 0.141650 -0.017615 -0.019459 -0.002208 -0.165996 0.175878 -0.116351 0.055529 0.060823 17.578145 7.512919 -1.165653 -0.985367 23.739549 -0.431424 21.481967 0.651069 3 Cu -1.836000 15.101222 15.375355 0.860939 52.784354 0.75773342E+03 0.19197642E+05 12.332067 9.534654 0.998724 2.253576 0.996035 39.931776 96.657486 0.537341 0.449909 -1.112922 -0.064795 -0.083869 0.100151 0.145817 -0.039978 0.054765 0.071539 0.014457 -0.082992 -0.117286 0.053696 0.063591 17.548260 20.129571 -4.031409 4.612744 17.220354 5.928081 15.294857 -0.650078 4 Cu -0.878710 0.517901 22.166450 0.857664 52.636799 0.76583352E+03 0.19458126E+05 12.325310 9.596055 0.986267 2.247648 0.995973 40.056767 97.156988 0.534635 0.450902 -1.112102 -0.052644 0.130009 0.011637 0.140745 0.056323 0.009245 -0.016288 0.129424 0.167120 -0.115641 0.054885 0.060756 17.411121 20.598976 5.665278 -0.077601 9.838336 -1.102445 21.796052 0.652184 5 Cu 0.053532 -1.904046 21.881357 0.861826 52.942931 0.76540435E+03 0.19447588E+05 12.379494 9.595943 0.964496 2.241535 0.995935 40.030396 97.144370 0.534337 0.451144 -1.111776 0.056824 -0.129131 -0.012514 0.141634 0.057756 0.007010 -0.018284 0.124310 0.175886 -0.116353 0.055528 0.060825 17.577680 21.246437 5.965468 0.071222 10.005087 -1.073314 21.481517 -0.650984 6 Cu -8.850022 3.556106 27.951777 0.835823 54.870107 0.79319333E+03 0.20350908E+05 12.701707 9.802963 0.915424 2.222539 0.995764 40.467355 98.950164 0.525454 0.454325 -1.108911 0.042931 0.093610 -0.097367 0.141726 -0.029027 0.038504 0.081425 0.056100 -0.083855 -0.117209 0.053662 0.063546 18.113386 21.826270 -3.633781 3.245501 16.732299 7.060431 15.781588 -0.000323 7 Cu 2.970399 2.925030 7.724072 0.857610 52.642656 0.76592797E+03 0.19461189E+05 12.326373 9.596779 0.986135 2.247595 0.995973 40.058036 97.162751 0.534602 0.450915 -1.112091 0.139646 0.013183 0.011629 0.140749 -0.020534 -0.018710 0.000694 -0.166613 0.167129 -0.115651 0.054895 0.060755 17.412755 7.490049 -1.141673 -0.942857 22.950184 -0.576597 21.798033 0.652133 8 Cu 0.391341 2.636308 7.438980 0.861812 52.943736 0.76541827E+03 0.19448047E+05 12.379662 9.596067 0.964535 2.241549 0.995935 40.030457 97.145048 0.534330 0.451148 -1.111773 -0.140803 -0.009081 -0.012522 0.141650 -0.017615 -0.019460 -0.002209 -0.166000 0.175887 -0.116355 0.055529 0.060826 17.577935 7.512829 -1.165637 -0.985363 23.739358 -0.431364 21.481619 -0.651028 9 Cu 9.340123 -2.749397 13.509400 0.860982 52.780670 0.75767478E+03 0.19195741E+05 12.331381 9.534183 0.998833 2.253617 0.996035 39.931026 96.653908 0.537364 0.449899 -1.112931 0.064790 0.083862 -0.100143 0.145805 -0.039985 0.054772 0.071549 0.014460 -0.082998 -0.117302 0.053704 0.063598 17.547169 20.128292 -4.031125 4.612414 17.219285 5.927673 15.293929 0.650154 10 Cu 8.382833 11.833924 6.718305 0.857632 52.643726 0.76594000E+03 0.19461593E+05 12.326608 9.596909 0.986192 2.247619 0.995973 40.057934 97.163101 0.534593 0.450920 -1.112086 0.052645 -0.130011 -0.011638 0.140747 0.056325 0.009245 -0.016290 0.129430 0.167131 -0.115646 0.054889 0.060757 17.413253 20.601618 5.666107 -0.077575 9.839411 -1.102587 21.798729 -0.652117 11 Cu 7.450591 14.255871 7.003398 0.861769 52.948548 0.76549676E+03 0.19450597E+05 12.380547 9.596687 0.964355 2.241481 0.995934 40.031504 97.149913 0.534301 0.451160 -1.111762 -0.056829 0.129142 0.012515 0.141647 0.057759 0.007011 -0.018285 0.124317 0.175904 -0.116361 0.055530 0.060831 17.579338 21.248546 5.966133 0.071263 10.005972 -1.073402 21.483497 0.651116 12 Cu 16.354145 8.795719 0.932978 0.835851 54.865669 0.79312735E+03 0.20348736E+05 12.700873 9.802430 0.915492 2.222564 0.995765 40.466648 98.946388 0.525479 0.454314 -1.108921 -0.042929 -0.093604 0.097361 0.141717 -0.029031 0.038507 0.081433 0.056107 -0.083862 -0.117221 0.053669 0.063552 18.111996 21.824576 -3.633440 3.245228 16.731011 7.059790 15.780400 0.000301 13 H 8.253207 5.594722 20.632380 0.127790 1.258021 0.95825137E+01 0.96945629E+02 1.825019 1.734692 -1.149023 2.335444 0.997013 3.403092 9.207347 0.514116 1.177597 -0.734802 0.025091 0.017518 0.022602 0.038043 0.000107 0.009225 0.008596 0.011602 -0.009815 -0.014354 0.000382 0.013971 1.861611 1.795386 0.116859 0.348085 1.919825 0.312079 1.869620 0.000271 14 H 4.566383 5.727996 19.000392 0.129772 1.158335 0.87550589E+01 0.86469354E+02 1.714998 1.648196 -1.068325 2.376211 0.997610 3.304350 8.790867 0.532983 1.163563 -0.738095 -0.033215 0.018115 -0.002886 0.037944 -0.004151 0.007491 0.003206 0.014569 -0.021212 -0.012203 -0.001805 0.014008 1.728362 1.863152 -0.287179 0.109927 1.865079 0.119366 1.456854 -0.000283 15 H 9.649959 3.737788 20.366641 0.157904 1.047843 0.75325239E+01 0.70927896E+02 1.548223 1.481461 -0.883662 2.465306 0.999547 3.016436 7.580782 0.595330 1.092626 -0.757424 0.002040 0.011072 0.011330 0.015973 -0.002414 0.001831 0.003683 -0.003354 -0.003739 -0.005441 0.000595 0.004846 1.566373 1.540791 0.105181 0.313763 1.424045 0.235689 1.734281 0.000002 16 H 8.997924 2.356949 19.892931 0.155179 1.133486 0.87654976E+01 0.86708668E+02 1.699736 1.652042 -1.113426 2.351244 0.998273 3.317598 8.869897 0.530302 1.167608 -0.736516 -0.006691 -0.013783 0.003809 0.015788 -0.000399 -0.000244 -0.004043 -0.003951 -0.024726 -0.009313 0.002135 0.007179 1.709414 1.472972 0.064100 0.023230 2.165751 -0.188912 1.489519 -0.000016 17 H 9.692792 3.321876 18.821306 0.161631 1.075398 0.81009022E+01 0.78021026E+02 1.604994 1.560844 -0.919674 2.449312 0.999331 3.100675 7.994562 0.563911 1.127761 -0.748168 0.004382 0.004165 -0.015265 0.016419 -0.001887 -0.002873 -0.003266 0.001798 0.013077 -0.006055 -0.000142 0.006196 1.607155 1.642183 -0.040837 -0.336415 1.305199 0.020875 1.874081 -0.000001 18 H 3.718037 3.537612 18.099187 0.161366 1.016889 0.74798177E+01 0.71284674E+02 1.604762 1.544944 -0.818464 2.501876 0.999609 3.133226 8.286960 0.537076 1.196645 -0.730255 -0.009658 0.004083 0.015748 0.018920 0.000674 -0.006389 0.003662 0.002836 0.003919 -0.007242 -0.000697 0.007939 1.614263 2.081433 0.033568 -0.140468 1.337874 0.076170 1.423483 0.000011 19 H 4.557085 3.795639 16.758935 0.166219 1.052256 0.80218029E+01 0.77629697E+02 1.637761 1.599047 -0.714530 2.552792 0.999976 3.094768 8.189772 0.529503 1.195314 -0.732049 0.005668 0.009926 -0.011466 0.016190 0.001513 -0.001859 -0.004186 -0.005613 0.013033 -0.005452 -0.002071 0.007522 1.654971 1.447313 0.012402 0.190513 1.452037 -0.211809 2.065563 0.000007 20 H 4.778840 2.451041 17.596593 0.156224 1.053037 0.80981305E+01 0.79927148E+02 1.726536 1.671914 -1.143614 2.335629 0.998374 3.531569 9.987801 0.479427 1.294418 -0.705288 0.004997 -0.015117 0.004570 0.016565 0.003216 0.002065 -0.001470 -0.013826 -0.002747 -0.007948 -0.000246 0.008194 1.766391 1.589873 -0.127149 0.107200 2.263869 0.140756 1.445431 0.000024 21 H 8.248021 1.144064 14.991188 0.123023 1.250764 0.95216138E+01 0.95992291E+02 1.805022 1.718846 -1.120943 2.346336 0.997230 3.382147 9.077748 0.522138 1.163576 -0.738417 0.013144 0.000075 -0.034093 0.036539 0.003880 -0.007720 -0.002322 -0.011291 0.027119 -0.013474 0.000652 0.012822 1.829709 1.540390 -0.088811 -0.282644 1.721052 0.134392 2.227685 0.000212 22 H 7.023839 -1.035469 18.070303 0.119471 1.218051 0.93315708E+01 0.93573317E+02 1.764771 1.693823 -1.132374 2.337104 0.997008 3.406338 9.108633 0.529781 1.152956 -0.740349 -0.005097 -0.032705 0.013525 0.035757 0.002143 -0.005651 -0.006751 -0.015580 0.011355 -0.011745 -0.001204 0.012949 1.774770 1.444694 -0.025148 -0.105217 2.200636 -0.060149 1.678978 -0.000299 23 H 7.202528 4.208653 16.371879 0.155429 1.131392 0.86484378E+01 0.85475548E+02 1.708713 1.648183 -1.135247 2.335302 0.998695 3.376586 9.097102 0.526135 1.177889 -0.733082 -0.013558 0.006671 0.006111 0.016299 -0.001786 -0.000810 -0.002695 -0.004668 -0.029490 -0.010335 0.002181 0.008154 1.733999 1.731487 -0.395648 -0.262597 1.863756 0.183081 1.606754 -0.000025 24 H 7.728328 3.514730 15.028738 0.159127 1.027041 0.73786386E+01 0.69016387E+02 1.518990 1.459442 -0.881626 2.466358 0.999610 2.980171 7.427737 0.604925 1.082502 -0.760342 -0.005610 -0.008619 -0.011618 0.015515 -0.000002 0.002848 0.002787 -0.007503 0.004206 -0.005747 0.000295 0.005453 1.529284 1.234684 -0.000177 0.090710 1.336777 -0.012797 2.016391 -0.000004 25 H 8.766386 3.928654 16.172574 0.162322 1.061110 0.79443543E+01 0.75991918E+02 1.582480 1.539484 -0.829691 2.492945 0.999756 3.040062 7.761705 0.572366 1.118725 -0.751144 0.013479 -0.001160 0.006479 0.015001 -0.000985 0.003477 0.000225 0.005123 -0.010473 -0.004895 -0.000846 0.005741 1.576495 1.924358 0.292741 0.082722 1.470039 0.011368 1.335088 0.000004 26 H 5.895300 -0.046085 19.942035 0.162980 1.019156 0.74990889E+01 0.71134171E+02 1.578150 1.525821 -0.824305 2.499885 0.999801 3.038893 7.880253 0.554634 1.164206 -0.739219 -0.006059 -0.014788 -0.006325 0.017188 0.002911 -0.001043 0.002949 -0.004226 -0.003637 -0.004716 -0.000315 0.005031 1.578850 1.435559 0.277131 -0.117308 1.818691 -0.117247 1.482300 0.000006 27 H 5.608363 1.527423 19.910262 0.162275 1.044031 0.80804000E+01 0.79157191E+02 1.682654 1.646170 -1.008796 2.408168 0.998865 3.314694 9.130074 0.497165 1.257615 -0.715339 -0.014492 0.012174 -0.003967 0.019338 -0.008794 0.000719 -0.000009 0.007380 -0.002275 -0.009176 -0.000774 0.009950 1.698807 1.776740 -0.381093 -0.104317 1.778356 0.019645 1.541323 0.000012 28 H 7.001121 0.980099 20.479291 0.158716 1.064978 0.80442638E+01 0.78782619E+02 1.712056 1.646042 -0.901035 2.459526 0.999274 3.336244 9.214062 0.495148 1.263069 -0.713952 0.012731 0.001403 0.005173 0.013813 -0.000426 0.002634 0.000065 0.007076 -0.002277 -0.003217 -0.001900 0.005117 1.757812 1.728779 0.108338 0.432956 1.393682 0.091817 2.150973 0.000010 29 H 3.281033 13.104568 22.920053 0.128308 1.205857 0.92263415E+01 0.92483084E+02 1.775448 1.703583 -1.126049 2.348376 0.997360 3.364176 9.066646 0.518018 1.179583 -0.734329 -0.028445 -0.022727 -0.009058 0.037519 0.007253 0.000604 0.005920 0.012503 -0.023336 -0.012183 -0.001728 0.013911 1.796639 1.836203 0.260116 0.120370 1.994216 0.229186 1.559499 -0.000228 30 H 17.279944 -5.491792 22.914276 0.128068 1.166285 0.90457827E+01 0.90569926E+02 1.762274 1.707700 -1.082633 2.370185 0.997619 3.384411 9.229885 0.506011 1.208950 -0.727059 0.033335 -0.010083 -0.010047 0.036247 -0.000332 -0.002234 0.004699 0.019789 -0.023958 -0.011849 -0.002298 0.014147 1.768820 1.953676 -0.127954 -0.172913 1.760311 0.172979 1.592473 0.000297 31 H 11.773112 -4.520159 23.630618 0.157873 1.040662 0.75319371E+01 0.70936477E+02 1.543079 1.483424 -0.894507 2.461588 0.999541 3.011754 7.575169 0.593592 1.095608 -0.756743 -0.004479 -0.009762 -0.011669 0.015859 -0.001490 0.000406 0.004517 0.000537 -0.001908 -0.005127 0.000708 0.004419 1.550908 1.664524 0.190785 0.270015 1.434348 0.214879 1.553851 0.000007 32 H 12.223179 -4.258609 25.144179 0.160748 1.085456 0.81887416E+01 0.79108495E+02 1.617457 1.571098 -0.948330 2.435975 0.999219 3.116033 8.055942 0.560893 1.130370 -0.747466 0.001130 -0.004720 0.014514 0.015304 -0.001988 -0.000043 -0.002357 0.000248 0.013782 -0.004641 -0.000712 0.005354 1.620728 1.423938 0.027517 -0.149343 1.346787 -0.138442 2.091459 0.000005 33 H 12.295441 -3.073842 24.072555 0.156756 1.129007 0.87531261E+01 0.86676589E+02 1.705671 1.659737 -1.111906 2.352425 0.998714 3.318231 8.916766 0.524108 1.180176 -0.733523 0.001637 0.016148 -0.004270 0.016782 -0.003181 -0.003854 -0.003845 -0.004733 -0.014178 -0.008690 0.002008 0.006683 1.719782 1.504798 -0.152597 0.025985 2.233644 -0.059130 1.420905 0.000024 34 H -3.517073 -3.492952 23.777930 0.165969 1.037257 0.78334340E+01 0.76427700E+02 1.709432 1.648776 -0.862166 2.491948 0.999164 3.260462 9.071804 0.482398 1.301374 -0.706622 0.012578 -0.009270 -0.012221 0.019837 -0.001307 -0.003562 0.003226 -0.000224 -0.012604 -0.006531 0.000804 0.005727 1.733066 2.083028 -0.029470 -0.302112 1.443505 0.112769 1.672665 -0.000012 35 H -4.512773 -2.256302 23.968570 0.162776 0.989722 0.78023822E+01 0.76557033E+02 1.687662 1.668822 -1.031277 2.403016 0.998141 3.448947 9.834957 0.466363 1.338517 -0.697014 -0.005051 0.016486 -0.008227 0.019105 -0.000304 0.003089 -0.005308 -0.011720 -0.023833 -0.010401 -0.000992 0.011393 1.691624 1.555237 -0.065925 0.050587 2.005308 -0.191319 1.514326 -0.000007 36 H -4.181100 -3.212532 25.204837 0.161959 1.053367 0.79066590E+01 0.77454906E+02 1.729483 1.654948 -0.997466 2.416359 0.998555 3.384830 9.490093 0.481330 1.298993 -0.705731 -0.000800 -0.004351 0.015523 0.016141 0.001011 -0.000743 -0.002536 -0.004062 0.025716 -0.006556 -0.002638 0.009194 1.797149 1.549972 0.084009 0.261874 1.354501 0.074789 2.486974 -0.000015 37 H 13.970882 0.699692 24.941986 0.127204 1.176665 0.88872043E+01 0.88027984E+02 1.725618 1.654594 -1.104039 2.357183 0.997328 3.325872 8.835996 0.535305 1.155178 -0.740068 -0.005250 0.034255 -0.014363 0.037514 -0.004138 -0.000547 -0.007148 -0.018211 0.011598 -0.012239 -0.000973 0.013211 1.744575 1.433473 -0.251723 -0.006711 2.123831 -0.053879 1.676420 0.000004 38 H 14.096917 -1.667996 28.194409 0.126514 1.220354 0.92285156E+01 0.92495866E+02 1.787946 1.701555 -1.115076 2.352123 0.997208 3.375638 9.092450 0.519427 1.176498 -0.734925 -0.008356 -0.004371 0.036236 0.037443 0.000075 -0.002800 -0.004220 -0.015876 0.038345 -0.014623 0.000183 0.014440 1.825139 1.482985 -0.143822 -0.058627 1.662342 0.071578 2.330089 -0.000006 39 H 15.274661 -1.546330 22.625429 0.155505 0.999637 0.75896051E+01 0.74532123E+02 1.730884 1.666924 -1.373581 2.231457 0.995315 3.753075 10.981441 0.454295 1.372915 -0.687255 0.015412 -0.010064 -0.002021 0.018518 -0.005150 -0.000113 0.003182 0.005249 -0.005932 -0.006453 -0.000679 0.007132 1.787880 1.916483 -0.393161 -0.339759 1.638898 0.205021 1.808259 -0.000001 40 H 13.694233 -1.279299 22.573436 0.158406 1.098038 0.85218443E+01 0.84296017E+02 1.720137 1.674335 -0.884745 2.464602 0.999394 3.308622 9.050921 0.501938 1.233622 -0.721378 -0.013218 -0.004165 -0.001068 0.013900 0.001717 0.000674 -0.000194 0.008747 -0.008450 -0.003457 -0.002694 0.006151 1.744125 1.953124 0.163176 0.381882 1.457332 0.158041 1.821918 0.000002 41 H 14.704300 -0.060220 22.813179 0.162785 1.031434 0.77150044E+01 0.73625203E+02 1.586680 1.545353 -0.812154 2.506383 0.999810 3.035829 7.868742 0.552924 1.160781 -0.740550 0.005005 0.015513 0.003783 0.016733 0.003035 -0.000832 0.002387 -0.006125 -0.000026 -0.004928 -0.000137 0.005065 1.577909 1.308149 0.059364 -0.061031 1.928483 -0.103221 1.497094 0.000007 42 H 15.568644 -4.438732 26.698179 0.157793 1.123504 0.87822155E+01 0.87202678E+02 1.715416 1.675208 -1.063228 2.376178 0.998884 3.323601 8.999205 0.514773 1.198297 -0.729344 0.014549 -0.003904 -0.009259 0.017682 -0.003858 -0.005251 -0.002029 0.001570 -0.019854 -0.009711 0.001804 0.007907 1.721715 1.814870 -0.312781 -0.207444 1.652886 0.158764 1.697388 0.000006 43 H 15.011202 -3.861271 28.084647 0.157777 1.074249 0.76869200E+01 0.73374804E+02 1.624424 1.533104 -0.977219 2.424139 0.998657 3.156499 8.213339 0.559615 1.146626 -0.741970 0.003092 0.008026 0.013366 0.015894 -0.002174 0.001245 0.002220 -0.004967 0.004860 -0.004743 0.000800 0.003943 1.675357 1.419997 0.018760 0.333512 1.386836 0.068813 2.219237 -0.000000 44 H 14.004353 -4.531412 27.036131 0.161305 1.056383 0.79283754E+01 0.75981611E+02 1.587950 1.545317 -0.915729 2.451477 0.999389 3.091958 7.963314 0.565848 1.129489 -0.747566 -0.014764 -0.004364 -0.003433 0.015773 0.001836 0.001598 0.000163 0.003912 -0.013626 -0.004829 -0.000370 0.005200 1.589401 1.759339 0.367069 0.118990 1.628995 0.024514 1.379868 0.000001 45 H 6.742901 14.124643 11.253501 0.128408 1.195661 0.90484197E+01 0.90033430E+02 1.745901 1.670728 -1.142699 2.340209 0.997187 3.336140 8.885032 0.532114 1.156831 -0.739764 -0.000518 0.033981 -0.012773 0.036306 -0.001073 -0.003310 -0.001688 -0.023651 -0.007061 -0.011907 -0.001300 0.013207 1.765346 1.401296 0.116304 -0.130452 2.029596 -0.243142 1.865145 0.000258 46 H 6.730372 10.169773 10.424508 0.128591 1.213954 0.91587212E+01 0.91496983E+02 1.773953 1.689699 -1.061886 2.378882 0.997535 3.334800 8.927798 0.524468 1.169001 -0.737108 0.002075 -0.028132 -0.025672 0.038141 0.000043 0.000689 0.005653 -0.026930 0.012731 -0.015612 0.001139 0.014473 1.809685 1.447340 0.097981 -0.072220 1.871178 0.312628 2.110536 -0.000235 47 H 6.566268 14.942647 13.405415 0.157419 1.044166 0.76219645E+01 0.72153521E+02 1.559218 1.501684 -0.920030 2.447519 0.999382 3.053576 7.754577 0.583169 1.109484 -0.752738 0.005891 0.007666 -0.013922 0.016950 0.002537 -0.000824 -0.002730 -0.001201 0.007468 -0.004061 -0.000654 0.004715 1.570149 1.313671 0.179965 -0.143788 1.876582 -0.164320 1.520195 -0.000007 48 H 6.930542 13.954239 14.607021 0.157417 1.103570 0.86178647E+01 0.85381714E+02 1.712646 1.673379 -1.040135 2.389649 0.998946 3.333264 9.089647 0.507365 1.218485 -0.724483 0.012323 -0.005241 0.009559 0.016453 -0.002680 0.005081 0.002546 0.007717 0.006064 -0.007619 0.000081 0.007538 1.727955 1.627548 -0.038459 0.353360 1.523361 0.021702 2.032955 -0.000025 49 H 5.407000 14.143228 14.165084 0.161027 1.033342 0.78401216E+01 0.76487079E+02 1.690703 1.635567 -1.000539 2.417038 0.998235 3.361572 9.343913 0.490677 1.279515 -0.709827 -0.015991 -0.003330 0.000653 0.016347 0.000205 -0.000296 0.000783 0.008452 -0.002079 -0.004070 -0.000522 0.004592 1.725411 2.107585 -0.069513 -0.385858 1.488681 0.137387 1.579967 -0.000003 50 H 5.864937 9.124381 13.711593 0.153116 1.155795 0.89514243E+01 0.89171859E+02 1.732230 1.677577 -1.112813 2.345387 0.998954 3.371600 9.098581 0.521515 1.178973 -0.733432 -0.009121 0.002280 0.013582 0.016518 -0.000209 -0.004924 -0.006146 -0.000767 -0.002929 -0.008217 0.000604 0.007613 1.755438 1.515216 0.054580 -0.282150 1.543048 -0.008299 2.208049 0.000033 51 H 7.176807 8.715736 12.891266 0.163889 1.009924 0.74138598E+01 0.69564495E+02 1.516857 1.475356 -0.805004 2.505989 0.999880 2.971422 7.465186 0.592901 1.100982 -0.755651 0.014610 -0.001171 -0.000570 0.014668 -0.000680 -0.001056 -0.001360 0.008684 -0.006263 -0.004318 -0.001242 0.005560 1.511508 1.777507 -0.284624 0.075950 1.492585 -0.042873 1.264431 -0.000002 52 H 5.746613 8.686411 12.177813 0.156869 1.061299 0.75679171E+01 0.71878568E+02 1.600831 1.512131 -0.981868 2.415233 0.998974 3.158204 8.167866 0.569180 1.133009 -0.745008 -0.008084 -0.001908 -0.011301 0.014025 0.002904 0.002035 -0.000881 -0.005289 0.007214 -0.005734 0.002725 0.003010 1.651598 1.682318 0.315063 0.410940 1.576416 0.278509 1.696061 0.000002 53 H 8.074621 10.730030 17.434838 0.131594 1.187626 0.89657905E+01 0.89040855E+02 1.741228 1.666223 -1.112640 2.354296 0.997445 3.317972 8.839213 0.531124 1.161206 -0.738784 0.031053 -0.003978 0.023275 0.039011 0.000238 0.005475 -0.002563 0.023415 -0.002621 -0.011968 -0.002190 0.014158 1.761755 1.860895 -0.078196 0.280390 1.442713 -0.141580 1.981656 0.000254 54 H 4.056897 10.962426 17.157544 0.131327 1.175857 0.89793505E+01 0.89422706E+02 1.748259 1.682929 -1.115079 2.356446 0.997338 3.326949 8.944970 0.519978 1.182818 -0.733630 -0.033048 0.001510 0.018088 0.037704 -0.002773 -0.003904 -0.001792 0.024937 -0.003456 -0.012642 -0.001600 0.014242 1.756035 1.933961 -0.000051 -0.236107 1.432578 -0.067688 1.901566 -0.000287 55 H 8.729536 10.770814 13.994664 0.158228 1.144968 0.87732342E+01 0.86738687E+02 1.708097 1.650475 -1.102572 2.356678 0.998850 3.290873 8.774374 0.532063 1.164366 -0.737586 -0.004413 -0.010085 -0.012827 0.016903 0.003880 -0.004449 0.005517 -0.000085 0.004490 -0.009261 0.003006 0.006255 1.723944 1.499898 0.024801 0.033693 1.491606 0.320857 2.180328 -0.000031 56 H 9.046551 12.129543 14.777441 0.162278 1.033355 0.76976163E+01 0.73091367E+02 1.551816 1.512040 -0.883702 2.466773 0.999545 3.053694 7.781099 0.579155 1.113786 -0.751583 -0.000636 0.015437 0.000693 0.015465 -0.000252 -0.001632 0.000522 -0.010004 -0.010082 -0.004976 -0.001745 0.006721 1.565752 1.461513 0.294234 -0.060410 1.937891 -0.110007 1.297852 -0.000009 57 H 9.410491 10.718548 15.441790 0.160665 1.008774 0.71967372E+01 0.66821608E+02 1.492917 1.434881 -0.871465 2.472396 0.999615 2.952881 7.306025 0.614890 1.072821 -0.762903 0.003711 -0.009746 0.012535 0.016306 -0.001561 -0.001560 -0.003707 -0.000311 0.009241 -0.004905 -0.000325 0.005230 1.494715 1.628911 -0.221874 0.237380 1.369413 -0.208406 1.485822 -0.000009 58 H 2.954525 11.086426 15.025850 0.162033 1.018071 0.75555698E+01 0.71688694E+02 1.563527 1.520908 -0.886649 2.466740 0.999590 3.049871 7.868161 0.562280 1.148074 -0.743001 -0.006871 -0.008478 0.011656 0.015967 0.002515 -0.000980 -0.003780 0.000872 0.006203 -0.004605 -0.000708 0.005313 1.561295 1.823143 0.238843 -0.131483 1.390099 -0.091423 1.470643 0.000002 59 H 3.562454 12.480506 14.520366 0.166610 0.970021 0.73376434E+01 0.70173124E+02 1.602957 1.569439 -0.875458 2.476354 0.999600 3.211752 8.742494 0.508778 1.258820 -0.715126 0.000517 0.014728 0.001915 0.014861 -0.001234 0.000792 -0.000897 -0.006724 -0.004879 -0.003067 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8.234926 6.861645 0.305557 2.137805 0.998880 27.537208 72.054054 0.726518 0.357688 -1.138185 -0.003726 0.007945 -0.018829 0.020774 -0.057987 0.010327 0.012154 -0.041659 0.103193 -0.080884 0.034827 0.046057 10.260180 13.302485 -0.631058 5.975340 6.107258 -0.302619 11.370798 0.000010 445 O 2.513292 4.659073 8.541222 -0.531471 32.041377 0.49280067E+03 0.11612576E+05 8.102675 6.864336 0.275346 2.129051 0.998784 27.524706 72.056656 0.724923 0.358556 -1.137286 -0.022870 0.010087 0.002922 0.025166 -0.043464 -0.025977 -0.030387 0.015190 0.066726 -0.072171 0.032987 0.039184 9.805617 7.260550 -3.379432 -0.543997 15.091722 2.537746 7.064581 0.057263 446 O 0.363780 4.525877 7.923088 -0.549236 34.156398 0.51621146E+03 0.12302726E+05 8.467311 7.022743 0.284195 2.124630 0.998879 27.931316 73.468354 0.717324 0.358276 -1.137830 0.019102 0.017106 0.004061 0.025961 0.057875 0.012218 -0.007672 -0.037428 0.106521 -0.080367 0.037134 0.043233 10.690016 6.272991 1.182041 1.088141 17.104852 4.457410 8.692204 -0.055520 447 O 2.989219 1.150545 6.889014 -0.533305 33.275196 0.50030703E+03 0.11836585E+05 8.324579 6.923925 0.290608 2.133093 0.998960 27.580665 72.396965 0.720472 0.359335 -1.136430 -0.013846 -0.017231 -0.006071 0.022923 0.043756 0.026694 -0.021786 -0.033868 0.110098 -0.075758 0.028176 0.047582 10.417455 6.295049 1.752437 0.458335 17.384683 3.530640 7.572632 0.051891 448 O 0.770818 0.768048 6.964114 -0.540188 32.104674 0.50796413E+03 0.12053995E+05 8.093720 6.963922 0.318356 2.141002 0.998672 27.727759 72.706074 0.720945 0.358019 -1.138366 0.020946 -0.011526 -0.004824 0.024390 -0.047200 -0.021308 -0.014338 0.030003 0.049174 -0.064957 0.020254 0.044703 9.635790 7.139970 -2.582754 -1.426365 14.332471 2.610369 7.434928 -0.059355 449 O -0.096512 0.806819 20.389749 -0.537688 32.404221 0.49133687E+03 0.11572395E+05 8.158082 6.850570 0.276010 2.127431 0.998822 27.604497 72.307359 0.726034 0.358183 -1.137294 0.011784 -0.016646 -0.015246 0.025464 0.001983 -0.000119 0.050960 0.085626 -0.012106 -0.076612 0.031676 0.044937 10.054561 7.297945 0.387551 -3.619853 6.473575 0.638594 16.392163 0.052675 450 O 0.350874 -1.346664 20.025801 -0.536865 32.556864 0.49666029E+03 0.11728767E+05 8.191824 6.894540 0.272389 2.127029 0.998856 27.608687 72.402631 0.722654 0.358907 -1.136775 -0.005827 0.020472 -0.011919 0.024395 0.021753 0.036721 -0.040850 0.018375 -0.080215 -0.073788 0.031653 0.042135 10.000132 6.801117 1.707915 -2.408084 8.566768 -4.066711 14.632511 -0.056242 451 O 2.718934 2.100524 9.471311 -0.536186 31.674707 0.49954352E+03 0.11807629E+05 8.011406 6.902115 0.377884 2.160930 0.999069 27.619757 72.338388 0.724593 0.357620 -1.138405 -0.019696 -0.008982 0.010427 0.024027 0.010897 -0.053369 0.011515 -0.033361 -0.061859 -0.069927 0.029546 0.040381 9.481993 6.820773 0.576838 -2.463454 7.557955 -2.890691 14.067251 0.059157 452 O 0.476199 2.178696 9.338441 -0.531628 32.863940 0.50421061E+03 0.11958008E+05 8.262247 6.965224 0.283804 2.131926 0.998782 27.627189 72.723908 0.715764 0.360819 -1.134703 0.016706 -0.002728 0.016211 0.023438 -0.014522 0.050814 0.016372 -0.056805 -0.027317 -0.072299 0.033055 0.039243 10.121408 6.557852 -0.916106 2.185215 7.949103 -3.484017 15.857270 -0.051596 453 O -5.490055 11.814851 0.219524 -0.536344 32.453300 0.50155033E+03 0.11858699E+05 8.145159 6.902330 0.336618 2.145657 0.998838 27.659396 72.288855 0.727236 0.356212 -1.140322 -0.007636 0.001695 0.017311 0.018996 0.007807 -0.010126 0.007106 0.104525 0.116362 -0.072791 0.026405 0.046386 10.001729 8.359110 -3.164855 -3.293833 9.880183 4.436052 11.765894 -0.000029 454 O 15.644931 10.365155 1.848624 -0.508488 30.755322 0.46169300E+03 0.10710334E+05 7.874173 6.639006 0.322653 2.151523 0.998937 27.053269 70.413468 0.737517 0.358001 -1.137014 0.006746 0.018811 -0.002120 0.020096 0.007136 0.050905 -0.005159 -0.009552 -0.133177 -0.073675 0.026902 0.046773 9.573118 7.044934 -3.102036 -1.052932 14.319670 3.242233 7.354752 0.000010 455 O -0.211695 14.844895 12.671742 -0.538329 31.774717 0.49391872E+03 0.11632881E+05 8.012492 6.841925 0.334679 2.145103 0.999067 27.589853 71.952818 0.731715 0.355412 -1.141031 -0.007304 -0.019175 0.005406 0.021220 0.012837 0.042230 -0.019311 -0.033550 -0.123789 -0.071508 0.029090 0.042417 9.530715 6.651643 -1.898136 -0.575509 14.764008 2.990414 7.176493 0.060358 456 O -1.185839 13.613414 14.283511 -0.538148 32.998951 0.49678310E+03 0.11728850E+05 8.263400 6.886680 0.302480 2.135298 0.998904 27.626119 72.368231 0.724658 0.358001 -1.137838 0.009468 -0.002407 -0.019948 0.022212 -0.015735 0.006944 0.013636 0.119727 0.101634 -0.080653 0.033436 0.047217 10.295027 8.183370 -3.315804 -3.028057 11.291380 5.179332 11.410332 -0.049807 457 O 6.633236 11.440522 5.901155 -0.531482 32.041604 0.49280636E+03 0.11612743E+05 8.102715 6.864376 0.275451 2.129081 0.998785 27.524860 72.057144 0.724921 0.358556 -1.137286 -0.019477 0.015653 -0.002875 0.025152 -0.031220 -0.015024 -0.037085 0.062369 0.066704 -0.072197 0.032995 0.039202 9.805928 16.193712 1.258702 2.503046 6.159395 0.686607 7.064677 -0.057210 458 O 5.760909 13.409581 6.519289 -0.549233 34.155888 0.51620355E+03 0.12302482E+05 8.467199 7.022667 0.284267 2.124653 0.998880 27.931206 73.467734 0.717332 0.358273 -1.137832 -0.006352 -0.024843 -0.004013 0.025954 0.048617 -0.012471 0.007306 -0.073188 0.106560 -0.080404 0.037158 0.043246 10.690072 13.838105 5.110078 3.454593 9.539968 3.019680 8.692142 0.055484 459 O 9.966349 12.634939 7.553363 -0.533298 33.276840 0.50033216E+03 0.11837350E+05 8.324931 6.924161 0.290481 2.133051 0.998960 27.580979 72.398745 0.720448 0.359341 -1.136423 0.008920 0.020231 0.006142 0.022947 0.039016 -0.031585 0.013645 -0.052085 0.110127 -0.075727 0.028167 0.047560 10.417809 13.596674 5.543689 2.922265 10.083809 2.033916 7.572944 -0.051927 460 O 9.283531 14.780018 7.478263 -0.540181 32.104958 0.50796652E+03 0.12054068E+05 8.093771 6.963940 0.318361 2.141003 0.998672 27.727755 72.706150 0.720944 0.358019 -1.138366 0.019891 -0.013273 0.004892 0.024408 -0.039403 -0.002878 -0.025496 0.059957 0.049171 -0.064926 0.020230 0.044696 9.635675 14.917320 1.455597 2.973884 6.554809 -0.062948 7.434897 0.059403 461 O 4.637763 8.599461 22.937384 -0.537712 32.406954 0.49138528E+03 0.11573849E+05 8.158623 6.850972 0.275905 2.127385 0.998822 27.605410 72.311319 0.726000 0.358190 -1.137286 0.020220 -0.002799 0.015213 0.025459 -0.033881 0.045295 0.023387 -0.052511 -0.012139 -0.076630 0.031683 0.044947 10.055272 6.332053 -0.114235 2.235005 7.440353 -2.918665 16.393411 -0.052594 462 O 6.755130 9.194775 23.301332 -0.536889 32.558199 0.49668584E+03 0.11729532E+05 8.192057 6.894729 0.272356 2.127008 0.998856 27.609279 72.404894 0.722642 0.358909 -1.136773 -0.020843 -0.004285 0.011884 0.024372 0.004993 -0.053185 0.013758 -0.046136 -0.080289 -0.073799 0.031663 0.042136 10.000376 6.794989 1.704613 -2.499450 8.573345 -4.011423 14.632793 0.056232 463 O 8.998696 12.437046 4.971066 -0.536220 31.677872 0.49960097E+03 0.11809356E+05 8.012024 6.902570 0.377789 2.160881 0.999069 27.620929 72.343189 0.724559 0.357626 -1.138397 -0.001115 0.021624 -0.010401 0.024021 0.019912 0.034828 -0.042058 0.001350 -0.061884 -0.069939 0.029549 0.040390 9.482847 6.930269 0.633341 -1.430714 7.449666 -3.518716 14.068605 -0.059119 464 O 7.895824 14.391436 5.103936 -0.531647 32.865902 0.50424276E+03 0.11958977E+05 8.262616 6.965468 0.283745 2.131895 0.998782 27.627861 72.726616 0.715747 0.360821 -1.134699 0.010130 -0.013572 -0.016183 0.023424 0.014878 -0.008891 0.052653 0.056427 -0.027351 -0.072310 0.033061 0.039249 10.121974 8.403507 0.041875 -4.099453 6.104263 0.333862 15.858153 0.051577 465 O -3.405571 15.245922 14.222853 -0.542660 32.614740 0.50493028E+03 0.11959695E+05 8.174801 6.928493 0.333576 2.143095 0.998863 27.751612 72.614039 0.725337 0.356515 -1.139982 -0.007864 0.005889 -0.019052 0.021436 -0.037963 0.009133 -0.005297 -0.073309 0.111742 -0.071765 0.027276 0.044490 10.037467 12.184052 -1.204645 5.471595 6.118479 -0.878946 11.809869 -0.059348 466 O 7.620439 -2.843201 12.593753 -0.515058 30.926372 0.46510669E+03 0.10810396E+05 7.906319 6.666618 0.319399 2.148826 0.998960 27.148454 70.750500 0.735406 0.358335 -1.136645 -0.016028 -0.014645 0.000290 0.021713 0.007033 -0.028704 0.042521 -0.008640 -0.132889 -0.073457 0.025556 0.047901 9.612562 15.373684 1.194231 3.374788 6.079867 0.565275 7.384134 0.051579 467 O -3.662346 9.165107 1.770635 -0.532799 31.643825 0.49110044E+03 0.11549051E+05 7.987570 6.819258 0.373228 2.158959 0.999158 27.512024 71.677076 0.733491 0.355087 -1.141382 0.011008 0.014951 -0.007158 0.019898 0.022696 -0.036330 0.029137 0.000171 -0.126119 -0.072510 0.028124 0.044386 9.501963 14.553079 2.221753 2.915576 6.797253 0.861968 7.155557 0.000016 468 O -3.018318 10.597144 0.158866 -0.532003 32.845506 0.49362143E+03 0.11634625E+05 8.235134 6.861784 0.305579 2.137817 0.998880 27.537162 72.054515 0.726501 0.357694 -1.138179 0.003730 -0.007940 0.018829 0.020772 -0.057989 0.010328 0.012155 -0.041660 0.103193 -0.080886 0.034827 0.046058 10.260510 13.303011 -0.631056 5.975617 6.107392 -0.302599 11.371125 -0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001041 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= 1494516 The rms potential error without charges in kcal/mol is= 2.62880 The rms potential error with partial charges in kcal/mol is= 0.72496 The RRMSE value at monopole order= 0.27578 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72690 The RRMSE value at monopole order with cloud penetration is= 0.27651 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26910 The RRMSE value at dipole order= 0.10237 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.25671 The RRMSE value at dipole order with cloud penetration= 0.09765 ****************************************************** 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.