232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.526200 0.000000 0.000000 }, { -3.974466 13.971904 0.000000 }, { 3.974393 7.968926 11.476537 }] Cu 10.122408 5.201434 5.633258 0.750525 Cu 13.545391 9.835505 5.686395 0.750300 Cu 4.403719 16.739396 5.843279 0.750419 Cu 0.980736 12.105325 5.790142 0.750636 Cu 6.331139 11.725014 6.640898 0.750510 Cu 2.810424 14.282340 10.417023 0.750334 Cu 8.194988 10.215816 4.835639 0.750380 Cu 11.715703 7.658490 1.059514 0.750544 H 6.668470 5.528383 5.567268 0.087535 H 5.027917 6.286832 3.908909 0.110189 H 4.219758 6.201627 1.755910 0.099125 H 5.562084 5.473104 0.068859 0.094458 H 7.727722 4.888553 0.470538 0.105661 H 8.573719 4.940794 2.646489 0.120277 H 11.239691 7.910179 6.035511 0.119931 H 13.245610 5.113947 5.467422 0.105905 H 8.915483 18.312277 6.786076 0.097113 H 7.349335 19.308565 8.393939 0.097473 H 10.688388 6.740233 8.093254 0.099086 H 14.542775 6.453471 8.962028 0.102296 H 0.395854 11.077314 2.753221 0.087530 H -0.484972 12.223010 0.771223 0.110191 H 6.164009 7.897227 11.357181 0.099109 H 0.550003 0.881335 1.138472 0.094437 H 10.680079 14.120737 3.254746 0.105653 H 11.994581 12.436886 4.198117 0.120266 H 12.237892 7.270411 5.009508 0.119926 H 12.036364 8.703967 8.182771 0.105877 H 13.558918 8.596303 8.548872 0.097107 H 15.126655 7.598815 6.943305 0.097467 H 14.596766 7.075279 5.561530 0.099078 H 9.681964 19.133254 8.900054 0.102297 H 7.857657 16.412447 5.909269 0.087533 H 9.498210 15.653998 7.567628 0.110191 H 10.306369 15.739203 9.720627 0.099125 H 8.964043 16.467726 11.407678 0.094457 H 6.798405 17.052277 11.005999 0.105664 H 5.952408 17.000036 8.830048 0.120282 H 3.286436 14.030651 5.441026 0.119936 H 1.280517 16.826883 6.009115 0.105906 H 5.610644 3.628553 4.690461 0.097113 H 7.176792 2.632265 3.082598 0.097473 H 3.837739 15.200597 3.383283 0.099087 H -0.016648 15.487359 2.514509 0.102299 H 14.130273 10.863516 8.723316 0.087537 H 15.011099 9.717820 10.705314 0.110191 H 12.336584 0.071699 0.119356 0.099109 H 13.976124 21.059495 10.338065 0.094439 H 3.846048 7.820093 8.221791 0.105652 H 2.531546 9.503944 7.278420 0.120262 H 2.288235 14.670419 6.467029 0.119935 H 2.489763 13.236863 3.293766 0.105884 H 0.967209 13.344527 2.927665 0.097116 H -0.600528 14.342015 4.533232 0.097477 H -0.070639 14.865551 5.915007 0.099086 H 4.844163 2.807576 2.576483 0.102300 H 5.071661 9.935444 3.947929 0.087587 H 3.893277 10.515993 1.876414 0.110193 H 3.754096 11.827828 -0.009181 0.099106 H 8.796460 21.805201 11.401940 0.094487 H 5.976839 14.603161 1.734105 0.105655 H 6.158079 13.288086 3.655277 0.120280 H 4.031445 12.430239 8.361805 0.119937 H 7.269799 13.560936 8.994162 0.105880 H 7.916559 12.161960 9.291404 0.097111 H 6.529802 10.137557 9.195001 0.097483 H 5.005933 10.254990 8.836933 0.099085 H 2.361936 3.642179 0.836640 0.102301 H 1.992626 17.640668 10.110829 0.087557 H 0.649632 18.964264 8.541986 0.110197 H 2.655242 5.272515 7.384004 0.099109 H 11.841718 17.460483 7.020198 0.094435 H 12.430925 15.376544 7.729448 0.105674 H 14.410185 15.060009 8.927598 0.120285 H 4.919901 13.720766 8.421483 0.119935 H 3.485938 11.227393 10.394300 0.105881 H 0.031678 3.776206 0.305276 0.097103 H 1.420025 5.799408 0.403974 0.097477 H 5.752984 14.530937 10.556119 0.099082 H 7.336640 10.974131 11.287174 0.102304 H 9.454466 12.005386 7.528608 0.087580 H 10.632850 11.424837 9.600123 0.110191 H 6.797638 2.144076 0.009181 0.099102 H 5.729667 0.135629 0.074597 0.094483 H 8.549288 7.337669 9.742432 0.105656 H 8.368048 8.652744 7.821260 0.120279 H 10.494682 9.510591 3.114732 0.119943 H 7.256328 8.379894 2.482375 0.105876 H 6.609568 9.778870 2.185133 0.097107 H 7.996325 11.803273 2.281536 0.097479 H 9.520194 11.685840 2.639604 0.099084 H 12.164191 18.298651 10.639897 0.102303 H 12.533501 4.300162 1.365708 0.087562 H 13.876495 2.976566 2.934551 0.110197 H 11.870885 16.668315 4.092533 0.099111 H 2.684409 4.480347 4.456339 0.094434 H 2.095202 6.564286 3.747089 0.105673 H 0.115942 6.880821 2.548939 0.120286 H 9.606226 8.220064 3.055054 0.119933 H 11.040189 10.713437 1.082237 0.105887 H 14.494449 18.164624 11.171261 0.097109 H 13.106102 16.141422 11.072563 0.097481 H 8.773143 7.409893 0.920418 0.099083 H 7.189487 10.966699 0.189363 0.102305 C 8.096736 7.000562 5.185903 0.583910 C 7.416864 5.631496 4.941682 0.017592 C 6.881291 5.604601 3.514345 0.076886 C 5.580045 5.990528 3.222612 -0.169888 C 5.094522 5.942511 1.936092 -0.085372 C 5.896861 5.518676 0.935338 -0.098048 C 7.183571 5.159086 1.174050 -0.095581 C 7.694073 5.192846 2.480080 -0.150490 C 13.030046 5.222776 6.406892 -0.042102 C 11.489512 6.202792 7.987899 -0.055765 C -1.160547 9.701903 2.949585 0.583896 C -0.479881 11.070369 3.194953 0.017588 C -1.353959 12.161831 2.587041 0.076871 C -1.154742 12.608158 1.287667 -0.169875 C -1.931498 13.609447 0.751713 -0.085374 C -2.910302 14.166549 1.497688 -0.098069 C 11.370489 13.739748 2.762402 -0.095541 C 12.157240 12.726303 3.329343 -0.150483 C 12.831241 8.157641 8.079712 -0.042089 C 14.372888 7.176784 6.500311 -0.055709 C 6.429391 14.940268 6.290634 0.583908 C 7.109263 16.309334 6.534855 0.017592 C 7.644836 16.336229 7.962192 0.076888 C 8.946082 15.950302 8.253925 -0.169886 C 9.431605 15.998319 9.540445 -0.085373 C 8.629266 16.422154 10.541199 -0.098048 C 7.342556 16.781744 10.302487 -0.095580 C 6.832054 16.747984 8.996457 -0.150487 C 1.496081 16.718054 5.069645 -0.042100 C 3.036615 15.738038 3.488638 -0.055767 C 1.160474 12.238927 8.526952 0.583923 C 15.006008 10.870461 8.281584 0.017584 C 15.880086 9.778999 8.889496 0.076870 C 15.680869 9.332672 10.188870 -0.169875 C 16.457625 8.331383 10.724824 -0.085371 C 17.436429 7.774281 9.978849 -0.098067 C 3.155638 8.201082 8.714135 -0.095537 C 2.368887 9.214527 8.147194 -0.150478 C 1.694886 13.783189 3.396825 -0.042077 C 0.153239 14.764046 4.976226 -0.055698 C 12.037669 7.364583 5.954027 -0.043480 C 13.801520 6.032522 8.500671 -0.050044 C 2.488458 14.576247 5.522510 -0.043478 C 0.724607 15.908308 2.975866 -0.050043 C 4.046427 11.261968 5.189690 0.583937 C 5.177238 10.875955 4.205577 0.017518 C 5.056559 11.750367 2.962324 0.076896 C 4.329332 11.336372 1.854608 -0.169905 C 4.242663 12.119277 0.726465 -0.085293 C 4.869838 13.315314 0.694330 -0.098149 C 5.567755 13.768996 1.766239 -0.095540 C 5.674971 12.981544 2.922041 -0.150491 C 7.106153 12.687980 9.384135 -0.042036 C 5.742054 10.697148 9.288994 -0.055757 C 2.889724 16.410912 8.684066 0.583883 C 1.759708 16.796325 9.669327 0.017548 C 0.470737 16.986481 8.877331 0.076914 C 0.095934 18.232729 8.393939 -0.169894 C -1.079676 18.403097 7.699609 -0.085323 C 12.642885 17.340326 7.476964 -0.098033 C 12.986268 16.100254 7.908482 -0.095586 C 14.176306 15.908020 8.625650 -0.150489 C 4.228897 11.662852 10.840737 -0.042058 C 5.594109 13.652843 10.937484 -0.055734 C 10.479700 10.678862 6.286847 0.583902 C 9.348889 11.064875 7.270960 0.017519 C 9.469568 10.190463 8.514213 0.076899 C 10.196795 10.604458 9.621929 -0.169902 C 10.283464 9.821553 10.750072 -0.085296 C 9.656289 8.625516 10.782207 -0.098153 C 8.958372 8.171834 9.710298 -0.095541 C 8.851156 8.959286 8.554496 -0.150494 C 7.419974 9.252850 2.092402 -0.042038 C 8.784073 11.243682 2.187543 -0.055758 C 11.636403 5.529918 2.792471 0.583916 C 12.766419 5.144505 1.807210 0.017546 C 14.055390 4.954349 2.599206 0.076910 C 14.430193 3.708101 3.082598 -0.169895 C 1.079603 3.537733 3.776928 -0.085323 C 1.883242 4.600504 3.999573 -0.098030 C 1.539859 5.840576 3.568055 -0.095580 C 0.349821 6.032810 2.850887 -0.150477 C 10.297230 10.277978 0.635800 -0.042055 C 8.932018 8.287987 0.539053 -0.055728 C 4.774550 12.849791 8.823162 -0.043481 C 6.538402 11.517730 11.369805 -0.050035 C 9.751577 9.091039 2.653375 -0.043481 C 7.987725 10.423100 0.106732 -0.050036 N 11.774000 6.019527 6.534166 -0.140977 N 14.145512 5.864218 7.084581 -0.155057 N 13.171260 8.052673 6.629881 -0.140974 N 12.596508 6.851069 8.673622 -0.154998 N 2.752127 15.921303 4.942371 -0.140966 N 0.380615 16.076612 4.391956 -0.155056 N 1.354867 13.888157 4.846656 -0.141028 N 1.929619 15.089761 2.802915 -0.154995 N 5.996149 12.018717 8.643439 -0.141014 N 6.794387 12.843356 10.796093 -0.155054 N 4.422875 13.023898 10.258876 -0.140980 N 5.421396 10.842346 10.700379 -0.155055 N 8.529978 9.922113 2.833098 -0.140989 N 7.731740 9.097474 0.680444 -0.155053 N 10.103252 8.916932 1.217661 -0.141008 N 9.104731 11.098484 0.776158 -0.155055 O 9.315813 6.970257 5.480505 -0.521194 O 7.433504 8.042060 5.054955 -0.558794 O 8.341473 4.607403 5.164097 -0.547929 O 13.058945 9.043186 3.972259 -0.521161 O -1.394106 9.337661 1.785749 -0.558839 O -0.299599 11.260047 4.567776 -0.547925 O 5.210314 14.970573 5.996032 -0.521187 O 7.092623 13.898770 6.421582 -0.558816 O 6.184654 17.333427 6.312440 -0.547928 O 1.467182 12.897644 7.504278 -0.521210 O 15.920233 12.603169 9.690788 -0.558797 O 14.825726 10.680783 6.908761 -0.547912 O 4.409121 11.684025 6.314046 -0.521194 O 2.863208 11.168215 4.825080 -0.558844 O 6.415231 11.040681 4.832770 -0.547897 O 3.439401 15.299833 8.876987 -0.521169 O 3.176154 17.181921 7.753893 -0.558813 O 1.626607 15.797185 10.637373 -0.547888 O 10.117006 10.256805 5.162491 -0.521167 O 11.662919 10.772615 6.651457 -0.558811 O 8.110896 10.900149 6.643767 -0.547892 O 11.086726 6.640997 2.599550 -0.521186 O 11.349973 4.758909 3.722644 -0.558810 O 12.899520 6.143645 0.839164 -0.547886 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 10.122408 5.201434 5.633258 0.750525 61.786123 0.11120133E+04 0.30912765E+05 13.454186 11.501516 1.190181 2.284120 0.995706 42.534583 106.755723 0.493909 0.446099 -1.118768 -0.035481 -0.042457 -0.069437 0.088786 -0.013637 0.002904 -0.015485 -0.096255 -0.166464 -0.057337 -0.022263 0.079600 15.289803 18.067950 3.012140 3.214822 17.285959 -1.264860 10.515499 -0.008373 2 Cu 13.545391 9.835505 5.686395 0.750300 61.793358 0.11121744E+04 0.30918783E+05 13.456029 11.502997 1.189593 2.283883 0.995710 42.536073 106.766836 0.493829 0.446149 -1.118721 -0.021291 0.085311 -0.012453 0.088806 0.042075 0.030472 0.040868 -0.017071 0.088684 -0.057803 -0.022005 0.079808 15.291964 12.874945 4.985759 1.269882 17.271253 -2.612072 15.729695 0.006725 3 Cu 4.403719 16.739396 5.843279 0.750419 61.791844 0.11121388E+04 0.30917423E+05 13.455585 11.502626 1.189889 2.284000 0.995707 42.535629 106.763689 0.493851 0.446135 -1.118735 0.035465 0.042462 0.069462 0.088801 -0.013622 0.003020 -0.015508 -0.096324 -0.167051 -0.057542 -0.022189 0.079731 15.291462 18.069975 3.012516 3.215266 17.287826 -1.265047 10.516586 0.008447 4 Cu 0.980736 12.105325 5.790142 0.750636 61.775663 0.11117847E+04 0.30904289E+05 13.451594 11.499468 1.190666 2.284300 0.995709 42.533064 106.742227 0.494017 0.446032 -1.118829 0.021235 -0.085289 0.012491 0.088776 0.041633 0.030291 0.040931 -0.016477 0.087782 -0.057189 -0.022231 0.079420 15.286687 12.870636 4.983788 1.269352 17.265189 -2.610890 15.724236 -0.006801 5 Cu 6.331139 11.725014 6.640898 0.750510 61.789158 0.11120797E+04 0.30915096E+05 13.454631 11.501869 1.190153 2.284103 0.995707 42.535624 106.759436 0.493900 0.446100 -1.118767 0.031110 0.030945 -0.077175 0.088777 -0.020654 -0.002416 0.016895 0.118624 -0.099137 -0.057277 -0.022295 0.079572 15.290336 15.759604 -3.065314 -0.739218 10.896322 3.294252 19.215081 0.007049 6 Cu 2.810424 14.282340 10.417023 0.750334 61.795761 0.11122255E+04 0.30920612E+05 13.456477 11.503335 1.189788 2.283940 0.995710 42.536606 106.769471 0.493816 0.446155 -1.118716 -0.087853 0.011868 -0.004762 0.088779 0.002560 -0.050763 -0.027969 -0.011522 0.143130 -0.057741 -0.022173 0.079915 15.292524 14.318463 -5.427000 -2.801515 15.287400 -0.130901 16.271711 -0.008570 7 Cu 8.194988 10.215816 4.835639 0.750380 61.796166 0.11122338E+04 0.30920837E+05 13.456409 11.503283 1.189717 2.283934 0.995707 42.536767 106.769174 0.493824 0.446148 -1.118723 -0.031123 -0.030966 0.077169 0.088784 -0.020718 -0.002411 0.017008 0.119001 -0.098826 -0.057521 -0.022200 0.079721 15.292447 15.761766 -3.065817 -0.739290 10.897724 3.294771 19.217850 -0.006729 8 Cu 11.715703 7.658490 1.059514 0.750544 61.784299 0.11119737E+04 0.30911160E+05 13.453414 11.500906 1.190500 2.284220 0.995709 42.535009 106.753327 0.493952 0.446068 -1.118796 0.087830 -0.011906 0.004759 0.088761 0.002867 -0.050459 -0.027753 -0.011413 0.142849 -0.057252 -0.022357 0.079609 15.288872 14.315090 -5.425454 -2.800803 15.283729 -0.130823 16.267796 0.009024 9 H 6.668470 5.528383 5.567268 0.087535 1.201488 0.96574132E+01 0.99481619E+02 1.878918 1.822225 -1.003441 2.391326 0.995737 3.783392 10.886407 0.461158 1.289361 -0.706867 -0.028584 -0.013883 0.031939 0.045054 -0.003933 -0.002807 -0.005001 0.007098 0.008797 -0.009410 0.003710 0.005701 1.900606 2.047143 0.215599 -0.347231 1.736598 -0.117341 1.918078 0.000007 10 H 5.027917 6.286832 3.908909 0.110189 1.047870 0.78465397E+01 0.76347521E+02 1.678334 1.620612 -0.842637 2.475683 0.999188 3.406905 9.369800 0.501509 1.255194 -0.715275 -0.021625 0.013346 0.024960 0.035620 -0.008160 -0.004009 0.003003 0.019412 0.024575 -0.016863 0.003642 0.013221 1.678406 1.770684 -0.108970 -0.293372 1.470599 0.147335 1.793936 0.000004 11 H 4.219758 6.201627 1.755910 0.099125 1.099266 0.79958829E+01 0.78523686E+02 1.753237 1.648845 -0.998991 2.392341 0.997301 3.603725 10.105715 0.489156 1.275041 -0.709250 -0.033487 0.011727 -0.008255 0.036429 -0.011712 0.003323 0.001184 0.021185 0.002235 -0.016511 0.000654 0.015857 1.788052 2.371580 -0.173526 0.271536 1.441214 -0.062564 1.551362 0.000003 12 H 5.562084 5.473104 0.068859 0.094458 1.089172 0.78591708E+01 0.77305626E+02 1.775667 1.657571 -1.164554 2.309639 0.995482 3.775440 10.802796 0.474977 1.310989 -0.700178 -0.009556 -0.001368 -0.032853 0.034242 -0.006055 -0.000580 0.005348 0.007995 0.052775 -0.016636 -0.001983 0.018619 1.826771 1.669838 0.048389 0.483440 1.463216 0.068076 2.347259 0.000003 13 H 7.727722 4.888553 0.470538 0.105661 0.964516 0.68171307E+01 0.63179348E+02 1.505211 1.445435 -0.690648 2.543962 0.999922 3.120233 8.013055 0.575050 1.149283 -0.741171 0.022068 -0.010089 -0.028662 0.037554 -0.007757 -0.000643 0.003910 0.022398 0.026755 -0.018540 0.007502 0.011038 1.508730 1.489305 -0.074248 -0.279760 1.364313 0.193409 1.672570 0.000006 14 H 8.573719 4.940794 2.646489 0.120277 1.030584 0.77132463E+01 0.75643025E+02 1.730986 1.660045 -1.219817 2.304160 0.995700 3.631118 10.431561 0.466166 1.339780 -0.695212 0.036809 -0.009724 0.005995 0.038540 -0.009446 -0.004337 0.007235 0.017955 0.006820 -0.015669 0.000043 0.015626 1.751576 2.258682 -0.103326 0.197304 1.481337 -0.066190 1.514708 0.000006 15 H 11.239691 7.910179 6.035511 0.119931 0.893607 0.67641867E+01 0.65154985E+02 1.664260 1.622283 -1.366563 2.235724 0.992299 3.899555 11.654987 0.435818 1.459046 -0.670506 -0.033250 0.022949 -0.001860 0.040443 -0.007395 -0.001797 0.000089 -0.004057 0.001554 -0.008147 0.000545 0.007602 1.688105 2.001400 -0.346624 0.035079 1.641039 -0.002771 1.421876 0.000001 16 H 13.245610 5.113947 5.467422 0.105905 0.973692 0.74769879E+01 0.73560281E+02 1.735751 1.683697 -1.429422 2.199295 0.991436 3.964594 11.823804 0.437882 1.421780 -0.677493 0.010416 -0.003742 -0.034526 0.036256 -0.001840 -0.003805 -0.000233 -0.000633 0.003229 -0.004435 0.000183 0.004252 1.756182 1.471054 -0.038992 -0.226458 1.442652 0.144419 2.354840 0.000001 17 H 8.915483 18.312277 6.786076 0.097113 1.035312 0.78595379E+01 0.78145710E+02 1.795990 1.715130 -1.305786 2.247796 0.992656 4.005264 11.934019 0.438904 1.403552 -0.680977 -0.003260 -0.030872 0.010116 0.032650 -0.002347 0.000842 0.003781 -0.004761 -0.019486 -0.007830 0.000473 0.007356 1.834838 1.495340 0.244497 -0.063996 2.420040 -0.359321 1.589134 0.000005 18 H 7.349335 19.308565 8.393939 0.097473 1.106751 0.86520110E+01 0.87818018E+02 1.853749 1.781987 -1.387107 2.209754 0.992055 4.013374 11.949166 0.438446 1.376332 -0.686642 -0.006405 -0.028584 0.017731 0.034241 0.002289 -0.005958 -0.001406 0.006437 0.008616 -0.005447 -0.003360 0.008807 1.881442 1.527279 0.220999 -0.092786 2.453910 -0.405019 1.663137 0.000005 19 H 10.688388 6.740233 8.093254 0.099086 1.084139 0.85754461E+01 0.86828455E+02 1.825796 1.772783 -1.392125 2.207798 0.992199 3.996854 11.876860 0.440165 1.374313 -0.687046 -0.028084 0.020181 0.005309 0.034989 -0.000648 -0.003051 -0.004363 0.009156 -0.006173 -0.007700 0.000945 0.006755 1.838983 2.182661 -0.477228 -0.156477 1.805158 0.107712 1.529129 0.000002 20 H 14.542775 6.453471 8.962028 0.102296 0.955795 0.72785518E+01 0.70675231E+02 1.679234 1.635108 -1.121499 2.344403 0.994233 3.743377 10.862095 0.457936 1.377461 -0.687254 0.026274 0.015506 0.014728 0.033878 0.001104 0.002532 0.001106 0.007693 0.001324 -0.004362 -0.000904 0.005267 1.689089 1.900556 0.239969 0.419290 1.516331 0.120620 1.650381 0.000000 21 H 0.395854 11.077314 2.753221 0.087530 1.201407 0.96565976E+01 0.99471122E+02 1.878835 1.822150 -1.003237 2.391421 0.995737 3.783302 10.886035 0.461167 1.289363 -0.706867 0.043908 0.002299 -0.009803 0.045048 -0.002670 -0.000369 -0.001631 0.013871 0.010547 -0.009406 0.003730 0.005676 1.900520 2.319172 0.130930 -0.235531 1.709189 -0.027182 1.673200 0.000006 22 H -0.484972 12.223010 0.771223 0.110191 1.047881 0.78466601E+01 0.76349337E+02 1.678378 1.620649 -0.842519 2.475736 0.999190 3.406960 9.370132 0.501489 1.255234 -0.715267 0.023996 -0.015142 -0.021531 0.035618 -0.011335 -0.007886 -0.002865 0.008543 0.015183 -0.016869 0.003648 0.013221 1.678452 1.806915 -0.176054 -0.307742 1.551309 0.100786 1.677132 0.000006 23 H 6.164009 7.897227 11.357181 0.099109 1.099304 0.79962134E+01 0.78527542E+02 1.753258 1.648865 -0.998938 2.392349 0.997302 3.603757 10.105759 0.489160 1.275021 -0.709255 0.003783 0.010701 -0.034621 0.036434 -0.007742 -0.004387 -0.005883 0.000364 0.042253 -0.016518 0.000646 0.015872 1.788074 1.482371 0.041758 -0.125479 1.623225 -0.421499 2.258625 0.000004 24 H 0.550003 0.881335 1.138472 0.094437 1.089210 0.78595513E+01 0.77310618E+02 1.775741 1.657637 -1.164579 2.309621 0.995480 3.775570 10.803398 0.474955 1.311029 -0.700170 -0.021066 0.024503 -0.011355 0.034251 -0.017302 -0.002307 -0.001680 0.002389 -0.007518 -0.016646 -0.001964 0.018610 1.826850 1.685237 -0.402210 0.256560 2.135123 -0.394427 1.660190 0.000004 25 H 10.680079 14.120737 3.254746 0.105653 0.964559 0.68174829E+01 0.63183399E+02 1.505257 1.445475 -0.690669 2.543955 0.999922 3.120244 8.013121 0.575041 1.149287 -0.741171 -0.028469 0.014924 0.019419 0.037555 -0.012256 -0.007279 -0.005722 0.003866 0.015989 -0.018542 0.007506 0.011036 1.508777 1.628491 -0.199414 -0.265511 1.474032 0.153651 1.423809 0.000007 26 H 11.994581 12.436886 4.198117 0.120266 1.030662 0.77140015E+01 0.75652641E+02 1.731108 1.660153 -1.219892 2.304130 0.995699 3.631283 10.432349 0.466138 1.339824 -0.695203 -0.007913 -0.012099 0.035725 0.038540 -0.008934 -0.010785 0.000065 0.000322 0.024234 -0.015681 0.000049 0.015632 1.751702 1.525021 0.088442 -0.122933 1.610296 -0.347610 2.119788 0.000005 27 H 12.237892 7.270411 5.009508 0.119926 0.893619 0.67642532E+01 0.65155476E+02 1.664242 1.622263 -1.366472 2.235756 0.992299 3.899522 11.654694 0.435834 1.458996 -0.670515 0.004101 -0.000936 -0.040226 0.040445 -0.003655 0.000665 0.004591 0.002982 0.017358 -0.008137 0.000526 0.007611 1.688086 1.425096 0.002429 -0.112622 1.442490 -0.015632 2.196673 -0.000000 28 H 12.036364 8.703967 8.182771 0.105877 0.974058 0.74806046E+01 0.73605584E+02 1.736229 1.684132 -1.430101 2.198937 0.991428 3.965712 11.828351 0.437810 1.421826 -0.677480 -0.030440 0.018873 0.005611 0.036253 -0.001328 -0.001545 0.002587 0.005603 0.001048 -0.004417 0.000171 0.004246 1.756677 2.071632 -0.473847 -0.110027 1.757448 0.083119 1.440953 0.000002 29 H 13.558918 8.596303 8.548872 0.097107 1.035405 0.78603631E+01 0.78155834E+02 1.796079 1.715204 -1.305820 2.247762 0.992656 4.005438 11.934618 0.438901 1.403525 -0.680981 0.022226 0.016547 0.017260 0.032645 0.002530 -0.001051 0.003797 -0.009575 0.012602 -0.007855 0.000493 0.007362 1.834934 2.083879 0.446908 0.379113 1.778870 0.239834 1.642054 -0.000003 30 H 15.126655 7.598815 6.943305 0.097467 1.106821 0.86526919E+01 0.87826721E+02 1.853833 1.782061 -1.387138 2.209735 0.992055 4.013478 11.949626 0.438435 1.376338 -0.686640 0.028719 0.011731 0.014488 0.034239 -0.000477 -0.004201 -0.000632 0.011037 -0.011148 -0.005444 -0.003349 0.008793 1.881529 2.184011 0.431479 0.393637 1.761635 0.247477 1.698940 0.000000 31 H 14.596766 7.075279 5.561530 0.099078 1.084168 0.85756879E+01 0.86831538E+02 1.825830 1.772809 -1.392180 2.207775 0.992199 3.996906 11.877068 0.440161 1.374314 -0.687045 0.008571 -0.005447 -0.033485 0.034991 0.002169 -0.002484 -0.002450 0.010927 0.008644 -0.007699 0.000936 0.006763 1.839020 1.573297 -0.052562 -0.283599 1.511300 0.152412 2.432465 0.000002 32 H 9.681964 19.133254 8.900054 0.102297 0.955721 0.72778055E+01 0.70665961E+02 1.679136 1.635016 -1.121400 2.344465 0.994236 3.743145 10.861160 0.457953 1.377447 -0.687258 -0.006665 -0.030316 0.013572 0.033877 -0.000618 -0.001491 -0.004280 -0.003456 0.000539 -0.004370 -0.000917 0.005286 1.688989 1.389759 0.064997 0.035062 2.071768 -0.398679 1.605441 0.000005 33 H 7.857657 16.412447 5.909269 0.087533 1.201491 0.96574388E+01 0.99481905E+02 1.878918 1.822224 -1.003429 2.391330 0.995737 3.783398 10.886410 0.461159 1.289356 -0.706868 0.028584 0.013880 -0.031936 0.045052 -0.003935 -0.002808 -0.005000 0.007096 0.008791 -0.009410 0.003711 0.005699 1.900606 2.047144 0.215600 -0.347232 1.736597 -0.117341 1.918077 0.000006 34 H 9.498210 15.653998 7.567628 0.110191 1.047854 0.78463765E+01 0.76345457E+02 1.678310 1.620589 -0.842604 2.475699 0.999189 3.406866 9.369632 0.501515 1.255186 -0.715277 0.021624 -0.013346 -0.024960 0.035619 -0.008160 -0.004008 0.003004 0.019412 0.024576 -0.016863 0.003643 0.013220 1.678382 1.770657 -0.108967 -0.293366 1.470579 0.147332 1.793910 0.000007 35 H 10.306369 15.739203 9.720627 0.099125 1.099272 0.79959307E+01 0.78524213E+02 1.753237 1.648844 -0.998992 2.392338 0.997301 3.603731 10.105710 0.489159 1.275033 -0.709252 0.033486 -0.011727 0.008255 0.036428 -0.011712 0.003323 0.001185 0.021184 0.002236 -0.016510 0.000654 0.015856 1.788051 2.371579 -0.173526 0.271535 1.441214 -0.062564 1.551361 0.000005 36 H 8.964043 16.467726 11.407678 0.094457 1.089183 0.78592705E+01 0.77306841E+02 1.775678 1.657580 -1.164562 2.309634 0.995481 3.775465 10.802879 0.474977 1.310986 -0.700178 0.009556 0.001368 0.032852 0.034241 -0.006055 -0.000580 0.005348 0.007995 0.052774 -0.016636 -0.001982 0.018619 1.826782 1.669847 0.048390 0.483444 1.463223 0.068077 2.347276 0.000005 37 H 6.798405 17.052277 11.005999 0.105664 0.964508 0.68170571E+01 0.63178460E+02 1.505198 1.445424 -0.690644 2.543964 0.999922 3.120215 8.012981 0.575054 1.149278 -0.741172 -0.022069 0.010089 0.028662 0.037554 -0.007757 -0.000643 0.003910 0.022399 0.026754 -0.018541 0.007502 0.011039 1.508717 1.489293 -0.074247 -0.279757 1.364303 0.193406 1.672555 0.000003 38 H 5.952408 17.000036 8.830048 0.120282 1.030573 0.77131386E+01 0.75641697E+02 1.730973 1.660033 -1.219824 2.304160 0.995700 3.631085 10.431444 0.466168 1.339780 -0.695212 -0.036810 0.009722 -0.005994 0.038541 -0.009445 -0.004336 0.007235 0.017954 0.006819 -0.015669 0.000043 0.015625 1.751563 2.258663 -0.103325 0.197302 1.481327 -0.066189 1.514698 0.000002 39 H 3.286436 14.030651 5.441026 0.119936 0.893617 0.67642909E+01 0.65156265E+02 1.664272 1.622295 -1.366587 2.235710 0.992299 3.899595 11.655146 0.435816 1.459045 -0.670506 0.033253 -0.022943 0.001860 0.040443 -0.007395 -0.001797 0.000089 -0.004057 0.001558 -0.008148 0.000546 0.007602 1.688117 2.001413 -0.346626 0.035081 1.641051 -0.002773 1.421886 0.000003 40 H 1.280517 16.826883 6.009115 0.105906 0.973681 0.74768759E+01 0.73558920E+02 1.735740 1.683687 -1.429422 2.199298 0.991436 3.964565 11.823705 0.437882 1.421785 -0.677493 -0.010414 0.003743 0.034527 0.036257 -0.001840 -0.003805 -0.000233 -0.000634 0.003228 -0.004434 0.000183 0.004251 1.756171 1.471046 -0.038992 -0.226457 1.442644 0.144416 2.354823 0.000005 41 H 5.610644 3.628553 4.690461 0.097113 1.035324 0.78596514E+01 0.78147109E+02 1.796001 1.715141 -1.305797 2.247789 0.992656 4.005293 11.934121 0.438904 1.403548 -0.680977 0.003261 0.030872 -0.010115 0.032650 -0.002347 0.000842 0.003781 -0.004763 -0.019484 -0.007829 0.000472 0.007357 1.834849 1.495348 0.244498 -0.063996 2.420056 -0.359324 1.589142 0.000000 42 H 7.176792 2.632265 3.082598 0.097473 1.106758 0.86520860E+01 0.87818974E+02 1.853756 1.781994 -1.387116 2.209749 0.992055 4.013396 11.949247 0.438446 1.376331 -0.686642 0.006406 0.028584 -0.017731 0.034242 0.002289 -0.005959 -0.001406 0.006436 0.008614 -0.005447 -0.003361 0.008807 1.881448 1.527284 0.220999 -0.092786 2.453918 -0.405021 1.663142 0.000003 43 H 3.837739 15.200597 3.383283 0.099087 1.084140 0.85754593E+01 0.86828670E+02 1.825800 1.772787 -1.392144 2.207790 0.992199 3.996869 11.876931 0.440163 1.374317 -0.687045 0.028085 -0.020180 -0.005308 0.034989 -0.000648 -0.003052 -0.004364 0.009157 -0.006172 -0.007701 0.000946 0.006755 1.838986 2.182664 -0.477229 -0.156477 1.805162 0.107712 1.529132 0.000006 44 H -0.016648 15.487359 2.514509 0.102299 0.955784 0.72784433E+01 0.70673949E+02 1.679225 1.635100 -1.121507 2.344402 0.994233 3.743353 10.862025 0.457935 1.377467 -0.687253 -0.026275 -0.015505 -0.014729 0.033878 0.001104 0.002532 0.001105 0.007693 0.001325 -0.004363 -0.000904 0.005267 1.689081 1.900546 0.239967 0.419287 1.516323 0.120619 1.650372 0.000007 45 H 14.130273 10.863516 8.723316 0.087537 1.201448 0.96570599E+01 0.99477341E+02 1.878895 1.822206 -1.003366 2.391362 0.995736 3.783403 10.886501 0.461153 1.289381 -0.706862 -0.043916 -0.002302 0.009798 0.045055 -0.002669 -0.000370 -0.001638 0.013874 0.010529 -0.009406 0.003726 0.005680 1.900581 2.319251 0.130936 -0.235537 1.709244 -0.027183 1.673249 0.000006 46 H 15.011099 9.717820 10.705314 0.110191 1.047921 0.78470629E+01 0.76354407E+02 1.678433 1.620701 -0.842587 2.475702 0.999190 3.407056 9.370535 0.501475 1.255249 -0.715263 -0.023996 0.015140 0.021531 0.035618 -0.011334 -0.007886 -0.002864 0.008548 0.015187 -0.016869 0.003647 0.013221 1.678507 1.806975 -0.176063 -0.307757 1.551357 0.100791 1.677188 0.000003 47 H 12.336584 0.071699 0.119356 0.099109 1.099303 0.79962095E+01 0.78527525E+02 1.753261 1.648867 -0.998933 2.392352 0.997302 3.603761 10.105785 0.489159 1.275025 -0.709254 -0.003783 -0.010701 0.034622 0.036435 -0.007742 -0.004387 -0.005883 0.000365 0.042254 -0.016518 0.000645 0.015873 1.788076 1.482372 0.041758 -0.125478 1.623227 -0.421500 2.258628 0.000004 48 H 13.976124 21.059495 10.338065 0.094439 1.089203 0.78594820E+01 0.77309717E+02 1.775729 1.657626 -1.164549 2.309634 0.995481 3.775543 10.803283 0.474958 1.311024 -0.700171 0.021066 -0.024503 0.011355 0.034251 -0.017302 -0.002307 -0.001680 0.002389 -0.007518 -0.016646 -0.001964 0.018611 1.826837 1.685226 -0.402205 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0.159036 -0.022341 0.017497 0.055013 0.116235 0.096822 -0.102762 0.042982 0.059780 8.292718 8.204587 0.459166 0.272680 8.558578 -0.528850 8.114988 -0.000357 200 N 1.929619 15.089761 2.802915 -0.154995 25.266985 0.46857688E+03 0.11010153E+05 7.134746 6.956940 0.397460 2.177385 0.998991 26.022837 70.225310 0.672987 0.387335 -1.104738 -0.047883 0.023780 0.225150 0.231411 0.010518 0.070036 -0.035515 -0.015327 -0.587347 -0.216259 0.105354 0.110905 7.224613 7.589004 0.162817 0.723630 7.920155 -0.414220 6.164681 0.000022 201 N 5.996149 12.018717 8.643439 -0.141014 24.627091 0.43884463E+03 0.10244764E+05 7.874834 7.485808 -0.159837 1.982346 0.998052 27.027089 75.086358 0.547920 0.478848 -1.037374 -0.040216 0.021210 0.152362 0.159001 0.000513 0.037173 -0.018976 0.007856 -0.273339 -0.102719 0.042974 0.059746 8.292817 8.052478 -0.529153 -0.082838 7.915949 0.206878 8.910023 0.000384 202 N 6.794387 12.843356 10.796093 -0.155054 25.267004 0.46857429E+03 0.11010002E+05 7.134508 6.956713 0.397563 2.177414 0.998991 26.022929 70.223710 0.673033 0.387312 -1.104762 -0.177799 -0.100361 -0.108853 0.231374 -0.112224 -0.115338 -0.065427 -0.121246 0.122409 -0.216315 0.105405 0.110910 7.224367 6.802022 -0.911023 -0.575469 7.134170 -0.453678 7.736910 -0.000009 203 N 4.422875 13.023898 10.258876 -0.140980 24.624197 0.43878347E+03 0.10243125E+05 7.874899 7.485864 -0.160063 1.982291 0.998049 27.026243 75.086713 0.547847 0.478922 -1.037319 0.129744 -0.088836 -0.022994 0.158916 0.067797 0.013240 -0.016225 -0.052497 0.164732 -0.102722 0.042898 0.059823 8.292893 8.290642 -0.755073 -0.064519 8.121379 0.126546 8.466657 -0.000498 204 N 5.421396 10.842346 10.700379 -0.155055 25.267348 0.46858254E+03 0.11010262E+05 7.134616 6.956802 0.397512 2.177397 0.998991 26.023134 70.224844 0.673023 0.387315 -1.104758 0.035976 0.207468 -0.095918 0.231382 -0.051140 0.019721 0.116933 0.253508 0.167307 -0.216238 0.105353 0.110884 7.224487 7.809457 -0.618544 0.154838 6.117953 0.515464 7.746052 -0.000010 205 N 8.529978 9.922113 2.833098 -0.140989 24.625794 0.43881663E+03 0.10244008E+05 7.874833 7.485800 -0.159942 1.982316 0.998052 27.026643 75.086202 0.547892 0.478878 -1.037352 0.040207 -0.021205 -0.152297 0.158936 0.000521 0.037166 -0.018978 0.007853 -0.273200 -0.102676 0.042957 0.059719 8.292821 8.052452 -0.529139 -0.082828 7.915937 0.206881 8.910074 -0.000387 206 N 7.731740 9.097474 0.680444 -0.155053 25.267033 0.46857476E+03 0.11010010E+05 7.134494 6.956700 0.397579 2.177419 0.998992 26.022956 70.223661 0.673036 0.387310 -1.104764 0.177805 0.100359 0.108851 0.231376 -0.112222 -0.115341 -0.065422 -0.121267 0.122444 -0.216319 0.105405 0.110915 7.224352 6.801979 -0.911010 -0.575469 7.134158 -0.453674 7.736920 0.000019 207 N 10.103252 8.916932 1.217661 -0.141008 24.626716 0.43883686E+03 0.10244533E+05 7.874739 7.485735 -0.159800 1.982375 0.998050 27.026767 75.085169 0.547924 0.478847 -1.037375 -0.129846 0.088908 0.022992 0.159039 0.067858 0.013236 -0.016222 -0.052552 0.164893 -0.102811 0.042939 0.059872 8.292700 8.290401 -0.754975 -0.064515 8.121169 0.126548 8.466529 0.000493 208 N 9.104731 11.098484 0.776158 -0.155055 25.267324 0.46858186E+03 0.11010234E+05 7.134583 6.956774 0.397539 2.177407 0.998991 26.023129 70.224622 0.673028 0.387313 -1.104761 -0.035971 -0.207471 0.095916 0.231382 -0.051128 0.019717 0.116933 0.253521 0.167337 -0.216241 0.105357 0.110884 7.224450 7.809403 -0.618522 0.154836 6.117911 0.515457 7.746035 0.000020 209 O 9.315813 6.970257 5.480505 -0.521194 37.645707 0.59922499E+03 0.14813743E+05 8.946219 7.646373 0.138681 2.099390 0.995678 27.611706 73.808688 0.677141 0.365891 -1.132616 -0.018610 0.007841 -0.019730 0.028233 -0.020352 0.001545 -0.006280 0.095814 -0.002642 -0.052276 -0.000359 0.052635 9.704569 14.246593 -1.012132 3.000894 8.480663 -0.263222 6.386453 -0.000585 210 O 7.433504 8.042060 5.054955 -0.558794 35.304212 0.54194420E+03 0.13048771E+05 8.479069 7.211979 0.396266 2.168280 0.996885 27.879055 73.242392 0.706814 0.359903 -1.138742 0.023926 -0.001163 0.007418 0.025077 -0.054854 -0.013548 -0.018365 -0.049576 0.092836 -0.079800 0.030604 0.049196 9.272006 7.133046 -3.079612 0.398261 14.710452 -0.417061 5.972521 -0.000146 211 O 8.341473 4.607403 5.164097 -0.547929 51.066613 0.77373462E+03 0.20444626E+05 11.080006 8.683243 -0.290650 1.910054 0.998542 30.322767 84.534493 0.634331 0.365429 -1.129948 -0.099767 0.103004 -0.017632 0.144479 -0.048903 0.028395 -0.060197 0.020774 -0.324840 -0.129875 0.009511 0.120364 12.928289 12.810863 -1.920256 3.391641 17.129802 -4.217046 8.844203 -0.000167 212 O 13.058945 9.043186 3.972259 -0.521161 37.645379 0.59921688E+03 0.14813616E+05 8.946529 7.646603 0.138359 2.099290 0.995673 27.611022 73.809056 0.677087 0.365918 -1.132586 -0.010370 0.014128 -0.022124 0.028224 -0.012031 -0.023796 -0.031585 0.026922 0.102024 -0.052245 -0.000526 0.052770 9.704926 6.001812 1.487154 -0.417068 9.408453 -3.063689 13.704514 0.000486 213 O -1.394106 9.337661 1.785749 -0.558839 35.305148 0.54196010E+03 0.13049276E+05 8.479341 7.212173 0.396284 2.168286 0.996887 27.879081 73.243285 0.706791 0.359912 -1.138733 -0.004471 -0.013503 0.020631 0.025059 -0.039662 0.025293 0.032998 0.058038 0.092018 -0.079688 0.030529 0.049159 9.272328 6.537774 1.317425 2.357024 8.408973 3.803085 12.870237 0.000137 214 O -0.299599 11.260047 4.567776 -0.547925 51.065098 0.77371018E+03 0.20443827E+05 11.079836 8.683156 -0.290898 1.909984 0.998540 30.322281 84.532935 0.634328 0.365433 -1.129944 -0.011431 -0.019193 -0.142749 0.144486 0.068316 0.026129 -0.010244 0.023537 0.348969 -0.129968 0.009551 0.120417 12.928052 10.680685 3.232609 4.866032 10.561467 -0.213431 17.542003 0.000193 215 O 5.210314 14.970573 5.996032 -0.521187 37.645342 0.59921754E+03 0.14813548E+05 8.946263 7.646403 0.138694 2.099391 0.995679 27.611395 73.808406 0.677127 0.365899 -1.132608 0.018612 -0.007804 0.019740 0.028231 -0.020383 0.001545 -0.006277 0.095776 -0.002724 -0.052257 -0.000386 0.052643 9.704620 14.246653 -1.012181 3.000915 8.480712 -0.263244 6.386494 0.000606 216 O 7.092623 13.898770 6.421582 -0.558816 35.304756 0.54195476E+03 0.13049098E+05 8.479203 7.212084 0.396213 2.168262 0.996885 27.879184 73.243113 0.706804 0.359907 -1.138739 -0.023911 0.001179 -0.007419 0.025063 -0.054844 -0.013538 -0.018366 -0.049533 0.092788 -0.079773 0.030586 0.049188 9.272158 7.133177 -3.079691 0.398265 14.710673 -0.417062 5.972623 0.000163 217 O 6.184654 17.333427 6.312440 -0.547928 51.066312 0.77372960E+03 0.20444483E+05 11.080021 8.683262 -0.290694 1.910043 0.998541 30.322616 84.534352 0.634324 0.365433 -1.129943 0.099725 -0.103051 0.017650 0.144485 -0.048886 0.028429 -0.060159 0.020831 -0.324935 -0.129887 0.009524 0.120363 12.928300 12.810990 -1.920199 3.391674 17.129696 -4.216993 8.844214 0.000211 218 O 1.467182 12.897644 7.504278 -0.521210 37.647941 0.59926732E+03 0.14815075E+05 8.946621 7.646690 0.138334 2.099281 0.995671 27.612571 73.812103 0.677119 0.365896 -1.132611 0.010409 -0.014050 0.022179 0.028243 -0.012058 -0.023830 -0.031670 0.026975 0.101690 -0.052316 -0.000434 0.052750 9.705017 6.001879 1.487221 -0.417130 9.408636 -3.063769 13.704537 -0.000470 219 O 15.920233 12.603169 9.690788 -0.558797 35.304825 0.54195338E+03 0.13049053E+05 8.479173 7.212042 0.396377 2.168311 0.996889 27.879213 73.243082 0.706811 0.359903 -1.138742 0.004503 0.013535 -0.020636 0.025086 -0.039707 0.025319 0.033064 0.058084 0.091955 -0.079772 0.030591 0.049181 9.272139 6.537670 1.317454 2.357015 8.408843 3.803019 12.869905 -0.000115 220 O 14.825726 10.680783 6.908761 -0.547912 51.065614 0.77371850E+03 0.20444044E+05 11.079759 8.683081 -0.290820 1.910006 0.998540 30.322575 84.532966 0.634346 0.365423 -1.129955 0.011280 0.019059 0.142756 0.144463 0.068283 0.026204 -0.010150 0.023849 0.348905 -0.129944 0.009520 0.120424 12.927977 10.680732 3.232622 4.866261 10.561235 -0.213076 17.541964 -0.000122 221 O 4.409121 11.684025 6.314046 -0.521194 37.645980 0.59922910E+03 0.14813872E+05 8.946255 7.646398 0.138622 2.099372 0.995678 27.611714 73.808807 0.677140 0.365891 -1.132616 -0.012627 0.007218 -0.024194 0.028229 0.019017 0.038557 0.014716 -0.039025 0.060403 -0.052247 -0.000378 0.052625 9.704604 9.445042 0.473937 2.566008 5.992704 2.247256 13.676066 0.000493 222 O 2.863208 11.168215 4.825080 -0.558844 35.306711 0.54199181E+03 0.13050231E+05 8.479546 7.212364 0.396070 2.168214 0.996883 27.880030 73.246329 0.706784 0.359910 -1.138735 0.007668 0.006828 0.022845 0.025046 0.007764 0.035493 -0.038877 0.018037 -0.152794 -0.079772 0.030635 0.049137 9.272539 15.765006 -0.062803 0.803900 5.755620 -0.043929 6.296990 0.000125 223 O 6.415231 11.040681 4.832770 -0.547897 51.065099 0.77370523E+03 0.20443658E+05 11.079795 8.683081 -0.290683 1.910051 0.998540 30.322246 84.532677 0.634336 0.365429 -1.129947 -0.126369 -0.024181 -0.065732 0.144480 -0.027085 0.076045 0.064343 0.142302 0.000391 -0.129849 0.009487 0.120362 12.928038 17.816919 -3.810875 3.250136 7.935249 0.799640 13.031947 0.000136 224 O 3.439401 15.299833 8.876987 -0.521169 37.645172 0.59921290E+03 0.14813457E+05 8.946379 7.646489 0.138624 2.099370 0.995677 27.611068 73.808446 0.677106 0.365910 -1.132595 -0.016409 0.014701 -0.017653 0.028231 -0.009658 0.027797 -0.010523 -0.070620 -0.079201 -0.052149 -0.000508 0.052657 9.704759 8.370581 -3.559210 -0.159440 12.697409 -2.689325 8.046287 -0.000622 225 O 3.176154 17.181921 7.753893 -0.558813 35.303958 0.54193524E+03 0.13048520E+05 8.479095 7.211963 0.396398 2.168328 0.996888 27.878817 73.242003 0.706808 0.359907 -1.138737 0.011749 -0.021509 0.005199 0.025054 0.048391 0.026048 -0.031463 -0.004716 0.100566 -0.079759 0.030537 0.049223 9.272061 7.575231 1.555110 -3.043026 7.982019 -3.731781 12.258933 -0.000160 226 O 1.626607 15.797185 10.637373 -0.547888 51.064346 0.77369049E+03 0.20443211E+05 11.079794 8.683080 -0.290923 1.909984 0.998542 30.321914 84.532174 0.634326 0.365436 -1.129940 0.015333 0.108015 -0.094729 0.144486 -0.043509 -0.032987 -0.068058 -0.157574 0.151912 -0.129963 0.009522 0.120441 12.928035 8.868917 -2.811980 -1.355458 11.529909 -4.036526 18.385280 -0.000218 227 O 10.117006 10.256805 5.162491 -0.521167 37.644446 0.59919947E+03 0.14812996E+05 8.946139 7.646310 0.138644 2.099385 0.995679 27.610879 73.806865 0.677128 0.365901 -1.132606 0.012604 -0.007213 0.024211 0.028232 0.019019 0.038573 0.014725 -0.038899 0.060319 -0.052205 -0.000427 0.052632 9.704474 9.444997 0.473924 2.566016 5.992610 2.247189 13.675815 -0.000482 228 O 11.662919 10.772615 6.651457 -0.558811 35.304417 0.54194812E+03 0.13048911E+05 8.479176 7.212066 0.396190 2.168263 0.996885 27.879007 73.242792 0.706800 0.359909 -1.138736 -0.007654 -0.006851 -0.022854 0.025056 0.007761 0.035495 -0.038852 0.018047 -0.152681 -0.079732 0.030603 0.049128 9.272122 15.764292 -0.062862 0.803876 5.755358 -0.043920 6.296716 -0.000122 229 O 8.110896 10.900149 6.643767 -0.547892 51.064399 0.77369291E+03 0.20443272E+05 11.079759 8.683062 -0.290713 1.910045 0.998540 30.321947 84.532002 0.634331 0.365434 -1.129943 0.126416 0.024133 0.065683 0.144491 -0.027058 0.076021 0.064367 0.142330 0.000635 -0.129857 0.009505 0.120352 12.927990 17.816698 -3.810792 3.250128 7.935211 0.799684 13.032061 -0.000173 230 O 11.086726 6.640997 2.599550 -0.521186 37.646329 0.59923492E+03 0.14814047E+05 8.946289 7.646420 0.138616 2.099374 0.995675 27.611919 73.809363 0.677141 0.365890 -1.132618 0.016371 -0.014696 0.017709 0.028242 -0.009685 0.027863 -0.010436 -0.070582 -0.079345 -0.052219 -0.000425 0.052644 9.704647 8.370549 -3.559232 -0.159444 12.697280 -2.689182 8.046113 0.000635 231 O 11.349973 4.758909 3.722644 -0.558810 35.305123 0.54195744E+03 0.13049180E+05 8.479223 7.212072 0.396347 2.168305 0.996888 27.879475 73.243935 0.706809 0.359904 -1.138741 -0.011753 0.021515 -0.005197 0.025061 0.048456 0.026057 -0.031462 -0.004666 0.100666 -0.079832 0.030591 0.049241 9.272199 7.575382 1.555144 -3.043099 7.982108 -3.731804 12.259107 0.000151 232 O 12.899520 6.143645 0.839164 -0.547886 51.065316 0.77370708E+03 0.20443715E+05 11.079805 8.683074 -0.290853 1.910000 0.998543 30.322350 84.532940 0.634339 0.365428 -1.129949 -0.015258 -0.108095 0.094618 0.144464 -0.043408 -0.032944 -0.068034 -0.157617 0.152336 -0.129947 0.009493 0.120454 12.928060 8.868812 -2.811819 -1.355538 11.529763 -4.036596 18.385604 0.000157 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001711 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.