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3.175754 9.071954 -0.239414 C -0.839311 3.390905 8.628614 0.317686 C 2.404321 4.587004 11.090851 0.056785 C 3.288301 2.878892 13.003043 -0.162048 C -3.159232 3.106058 8.148099 0.064183 C 0.259206 3.265992 10.796897 0.503316 C 1.624706 3.494005 11.449745 -0.056832 C 20.746432 2.155954 2.540487 -0.209911 C 21.842880 2.199815 3.365898 0.115126 C 6.626175 -8.813490 22.804489 -0.050947 C 5.213266 -10.516727 21.957737 0.156141 C 19.920930 4.139929 3.599042 -0.239391 C 19.740490 3.116870 2.643061 0.317689 C 16.085041 2.211978 0.685204 0.056795 C 5.666312 -9.210292 21.924463 -0.162054 C 21.040423 4.122978 4.372822 0.064149 C 17.662829 3.934161 1.674000 0.503322 C 16.567128 3.515367 0.690711 -0.056827 C 12.878860 13.813179 15.694752 -0.209950 C 13.166650 12.790534 16.564681 0.115159 C 11.197822 16.083262 10.498813 -0.050971 C 11.780338 18.373664 10.328544 0.156120 C 13.083066 12.268518 13.875267 -0.239423 C 12.844937 13.587544 14.318607 0.317700 C 12.891400 17.044322 11.856370 0.056811 C 10.986291 17.308347 9.944178 -0.161996 C 13.349685 11.305360 14.799122 0.064139 C 12.360970 14.581559 12.150324 0.503336 C 12.120773 15.944957 11.497476 -0.056869 C 8.730301 5.218932 22.350364 -0.209949 C 7.670213 6.007089 22.725092 0.115162 C 11.430900 1.133192 19.035179 -0.050970 C 13.396143 0.329415 20.086850 0.156110 C 7.205911 3.804377 21.161468 -0.239421 C 8.528878 4.080745 21.569470 0.317699 C 11.772477 1.350357 21.374189 0.056815 C 12.656431 0.548402 18.938800 -0.161995 C 6.208964 4.639302 21.563045 0.064142 C 9.627366 2.265422 20.377132 0.503334 C 10.992857 1.586037 20.248169 -0.056875 C -4.882746 -7.938994 18.832096 -0.209910 C -5.206873 -7.748335 20.152708 0.115126 C -10.518151 18.094687 14.268123 -0.050947 C -11.653015 18.311281 12.199431 0.156137 C -2.737070 -6.963767 19.260062 -0.239390 C -3.641475 -7.536111 18.339419 0.317686 C -3.276146 -7.357693 14.114606 0.056794 C -10.572308 17.851167 12.929841 -0.162052 C -3.126212 -6.818551 20.556121 0.064151 C -2.178378 -7.532155 16.394413 0.503321 C -2.207992 -7.797404 14.887239 -0.056828 C 3.510652 5.998568 4.115125 -0.209931 C 3.798431 5.756505 2.794513 0.115121 C 1.829684 9.363335 8.679098 -0.050950 C 2.412202 8.365609 10.747790 0.156148 C 3.714883 8.346597 3.687159 -0.239413 C 3.476748 7.303153 4.607802 0.317684 C 3.523244 7.707140 8.832615 0.056783 C 1.618161 9.231128 10.017380 -0.162047 C 3.981489 8.028091 2.391100 0.064184 C 2.992810 8.683931 6.552808 0.503317 C 2.752622 8.567624 8.059982 -0.056828 C 11.378400 23.218950 0.596857 -0.209928 C 12.474837 22.482197 0.222129 0.115119 C 15.994175 -2.093758 3.912042 -0.050969 C 14.581277 -0.508848 2.860371 0.156061 C 10.552884 21.310248 1.785753 -0.239402 C 10.372457 22.649669 1.377751 0.317672 C 6.717034 24.797652 1.573032 0.056810 C 15.034324 -1.133240 4.008421 -0.161991 C 11.672367 20.648614 1.384176 0.064149 C 8.294809 23.080257 2.570089 0.503324 C 7.199121 24.141199 2.699052 -0.056853 N 3.619555 -12.221286 21.433163 -0.239630 N -12.641151 11.115804 18.063823 -0.247742 N -9.289415 13.188547 19.421610 -0.394944 N -3.360841 12.587161 1.514058 -0.239634 N -4.042471 5.035408 4.883398 -0.247720 N -3.205519 8.886340 3.525611 -0.394900 N 12.686802 20.564170 10.011414 -0.239627 N 23.090914 1.368232 6.207912 -0.247709 N 22.105199 -2.377505 7.747900 -0.394877 N 5.791092 5.567411 12.935807 -0.239634 N 12.329315 8.978012 16.739309 -0.247750 N 9.126343 6.800074 15.199321 -0.394898 N -5.748445 11.424009 22.814816 -0.239619 N -3.273096 23.334380 4.288836 -0.247685 N 0.078607 23.473863 1.814896 -0.394879 N 6.007308 8.266250 11.289344 -0.239631 N 5.325743 14.960107 16.144747 -0.247748 N 6.162659 11.858738 13.488606 -0.394897 N 22.054801 11.636567 0.132405 -0.239637 N 13.722859 -8.556243 18.658385 -0.247737 N 12.737176 -5.349683 21.132325 -0.394942 N -3.577056 -4.829370 11.657877 -0.239638 N 2.961102 -3.240787 6.802474 -0.247695 N -0.241835 -3.485462 9.458615 -0.394902 N 12.987573 0.797708 1.646463 -0.239634 N 6.094910 5.295568 0.594562 -0.247695 N 9.446628 3.083342 1.710715 -0.394902 N -12.728859 18.892341 10.143819 -0.239637 N 14.693766 19.750237 1.919076 -0.247730 N 15.530736 19.000674 5.933004 -0.394944 N 3.318670 7.545016 12.803402 -0.239629 N 4.354835 7.188443 21.028145 -0.247738 N 3.369099 7.727620 17.014217 -0.394899 N 15.159224 -0.737609 21.300758 -0.239634 N -6.406904 -5.736793 22.352659 -0.247682 N -9.609856 -3.314180 21.236506 -0.394878 N 22.097163 13.909892 1.514058 -0.239635 N -5.325462 21.461708 4.883398 -0.247738 N -6.162432 17.610750 3.525611 -0.394943 N -3.619269 12.221689 21.433163 -0.239631 N 3.273394 15.381560 18.063823 -0.247698 N -0.078324 13.308843 19.421610 -0.394902 N -5.790920 -5.567168 12.935807 -0.239626 N 15.775208 -8.977697 16.739309 -0.247686 N 18.978160 -6.799788 15.199321 -0.394879 N 6.049634 5.933043 10.011414 -0.239630 N 5.013469 -1.368115 6.207912 -0.247747 N 5.999205 2.377651 7.747900 -0.394898 N -3.318498 14.860460 0.132405 -0.239627 N -13.722610 8.556595 18.658385 -0.247686 N -12.736895 5.350081 21.132325 -0.394880 N 3.577212 4.829590 11.657877 -0.239637 N -2.961011 3.240915 6.802474 -0.247770 N 0.241961 3.485640 9.458615 -0.394897 N 5.748749 -11.423580 22.814816 -0.239629 N 22.009455 3.162725 4.288836 -0.247763 N 18.657719 3.023195 1.814896 -0.394942 N 12.729145 18.230986 11.289344 -0.239638 N 13.410775 11.537221 16.144747 -0.247697 N 12.573823 14.638540 13.488606 -0.394903 N 12.945360 0.738010 21.300758 -0.239642 N 6.407202 5.737214 22.352659 -0.247686 N 9.610139 3.314580 21.236506 -0.394903 N -12.686497 18.952249 12.803402 -0.239638 N -4.354555 -7.188047 21.028145 -0.247738 N -3.368872 -7.727299 17.014217 -0.394944 N 3.360996 7.604874 10.143819 -0.239627 N 4.042561 6.746823 1.919076 -0.247745 N 3.205645 7.496461 5.933004 -0.394898 N 15.116749 -0.797677 1.646463 -0.239625 N 12.641400 21.201467 0.594562 -0.247677 N 9.289697 23.413714 1.710715 -0.394880 N 9.383464 0.000000 0.000000 0.760176 N 5.463476 0.000000 0.000000 0.728121 N -3.127787 8.846826 0.000000 0.760175 N -1.821139 5.151021 0.000000 0.728107 N -3.127787 -4.423341 7.661618 0.760175 N -1.821139 -2.575469 4.460940 0.728116 N 6.240415 8.825243 15.285603 0.760188 N 7.547106 10.673175 18.486281 0.728124 N -6.240211 17.650198 0.000000 0.760175 N -7.546859 21.346003 0.000000 0.728154 N 18.720836 0.000000 0.000000 0.760176 N 22.640824 0.000000 0.000000 0.728142 N -6.240211 -8.824955 15.285603 0.760175 N -7.546859 -10.672827 18.486281 0.728147 N 3.127889 4.423485 7.661618 0.760188 N 1.821198 2.575553 4.460940 0.728153 O -8.248442 13.857446 17.511713 -0.471725 O -2.921835 10.090780 5.435508 -0.471729 O 19.883464 -2.211497 8.211663 -0.471716 O 10.023421 4.760727 14.735558 -0.471719 O 1.119585 21.485397 2.190542 -0.471717 O 6.446316 12.910518 11.490591 -0.471718 O 10.515437 -5.031060 20.756679 -0.471724 O 0.655270 -2.867400 11.456630 -0.471730 O 10.487627 4.402909 3.244967 -0.471731 O 15.814394 16.744454 6.021121 -0.471726 O 1.147358 7.242988 16.926100 -0.471717 O -8.712771 -1.892894 19.702254 -0.471716 O -6.446090 16.406346 5.435508 -0.471724 O -1.119323 12.639908 17.511713 -0.471730 O 18.081075 -4.760449 14.735558 -0.471717 O 8.220946 2.211651 8.211663 -0.471717 O -10.515160 5.031450 20.756679 -0.471715 O -0.655117 2.867616 11.456630 -0.471717 O 17.616746 5.011668 2.190542 -0.471726 O 12.290139 13.586722 11.490591 -0.471730 O 8.713034 1.893265 19.702254 -0.471729 O -1.147133 -7.242670 16.926100 -0.471725 O 2.921988 9.752684 6.021121 -0.471717 O 8.248719 22.094177 3.244967 -0.471716 O 0.019774 -12.271226 22.175047 -0.488252 O -9.348231 12.091466 22.487129 -0.488255 O 9.387782 0.180191 1.232266 -0.488258 O -3.982468 -12.438821 22.012351 -0.448533 O -13.350469 12.034367 22.713618 -0.448535 O 5.385543 0.404886 1.168472 -0.448519 O -2.208021 9.176589 0.772174 -0.488255 O 23.884007 8.465141 0.460092 -0.488251 O 15.776945 -4.337358 21.714955 -0.488256 O -1.031963 5.347373 0.934870 -0.448471 O 25.164235 4.672752 0.233603 -0.448493 O 17.322855 -8.035812 21.778749 -0.448489 O 14.516002 21.866073 7.101018 -0.488254 O -2.959340 -3.388229 8.333283 -0.488258 O -11.576029 21.240086 7.561109 -0.488252 O 15.796234 23.958381 3.929941 -0.448512 O -1.413431 -1.594278 5.098414 -0.448499 O -10.399974 23.013764 4.163544 -0.448510 O 6.408853 7.726019 15.846203 -0.488260 O 7.160172 9.329077 14.613938 -0.488260 O 5.147910 9.414537 15.386112 -0.488258 O 7.954805 9.630522 19.017280 -0.448509 O 8.336273 11.384614 17.848807 -0.448510 O 6.428184 11.114618 18.783677 -0.448510 O 20.944333 17.320449 0.772174 -0.488251 O -5.147698 18.031892 0.460092 -0.488253 O 12.327644 4.337767 21.714955 -0.488258 O 19.768278 21.149668 0.934870 -0.448641 O -6.427930 21.824276 0.233603 -0.448642 O 10.781735 8.036222 21.778749 -0.448625 O -0.019478 12.271643 22.175047 -0.488256 O 9.348530 -12.091043 22.487129 -0.488252 O 18.716535 -0.180168 1.232266 -0.488256 O 3.982761 12.439235 22.012351 -0.448581 O 13.350772 -12.033940 22.713618 -0.448605 O 22.718773 -0.404864 1.168472 -0.448602 O -6.408641 -7.725721 15.846203 -0.488256 O 11.576325 17.168222 14.613938 -0.488257 O -14.515703 17.082776 15.386112 -0.488250 O -7.954551 -9.630164 19.017280 -0.448622 O 10.400267 15.112746 17.848807 -0.448603 O -15.795931 15.382759 18.783677 -0.448615 O 4.220394 4.631084 7.101018 -0.488259 O 2.959451 3.388385 8.333283 -0.488260 O 2.208132 5.257081 7.561109 -0.488259 O 2.940120 2.538717 3.929941 -0.448604 O 1.413499 1.594374 5.098414 -0.448608 O 1.032031 3.483338 4.163544 -0.448610 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 14.052150 0.000000 0.000000 0.385221 82.379526 0.15289872E+04 0.46016853E+05 16.851196 14.013896 1.613077 2.332095 0.993428 49.872917 130.157126 0.422521 0.481665 -1.097741 -0.000000 -0.000012 0.000007 0.000014 0.000045 0.000084 0.000099 -0.017911 0.018144 -0.011980 0.005875 0.006105 20.161718 20.332113 0.000225 0.000475 20.076352 -0.000350 20.076690 0.214137 2 Cu -4.683999 13.248512 0.000000 0.385314 82.377848 0.15289491E+04 0.46015253E+05 16.850565 14.013401 1.613227 2.332156 0.993428 49.871129 130.150274 0.422544 0.481643 -1.097758 0.000011 0.000004 -0.000006 0.000013 0.005657 0.000067 0.000113 0.013854 0.018117 -0.011964 0.005866 0.006098 20.160936 20.104299 -0.079949 -0.000178 20.303146 0.000386 20.075364 0.216787 3 Cu -4.683999 -6.624148 11.473610 0.385258 82.379288 0.15289815E+04 0.46016541E+05 16.850932 14.013687 1.613161 2.332127 0.993428 49.872354 130.154557 0.422533 0.481653 -1.097750 -0.000012 0.000008 -0.000000 0.000014 -0.002783 0.004944 0.006986 0.001966 -0.017564 -0.011981 0.005879 0.006102 20.161393 20.104311 0.039673 -0.069696 20.132876 -0.098186 20.246991 0.214162 4 Cu 4.684152 6.624364 11.473610 0.385132 82.400277 0.15294658E+04 0.46034758E+05 16.853019 14.015330 1.613139 2.332074 0.993429 49.875492 130.167875 0.422534 0.481613 -1.097773 -0.000000 0.000000 0.000000 0.000001 -0.002760 -0.004773 -0.006762 0.001955 -0.017554 -0.011705 0.005850 0.005855 20.163609 20.106899 0.040109 0.069451 20.135255 0.098236 20.248672 0.213032 5 Cu -14.259779 10.083474 17.464900 0.488929 94.577915 0.12123235E+04 0.34485104E+05 17.783039 11.915208 1.276392 2.262938 0.994162 46.932792 119.702688 0.490317 0.439153 -1.121595 -0.036011 0.025463 0.044088 0.062361 -0.062578 -0.108410 0.076899 0.044399 0.133185 -0.088796 -0.088417 0.177213 27.493052 27.491647 6.549145 11.344371 32.125387 -8.023751 22.862121 0.555885 6 Cu -4.476217 3.165254 5.482321 0.488930 94.579075 0.12123373E+04 0.34485571E+05 17.783097 11.915210 1.276417 2.262943 0.994162 46.933271 119.703775 0.490321 0.439148 -1.121598 0.036007 -0.025447 -0.044092 0.062355 -0.062594 -0.108393 0.076896 0.044399 0.133182 -0.088793 -0.088411 0.177204 27.493200 27.491767 6.550046 11.343938 32.126781 -8.023130 22.861052 0.555861 7 Cu 4.476290 -3.165150 5.482321 0.489229 94.557589 0.12120454E+04 0.34474997E+05 17.780229 11.913547 1.276920 2.263133 0.994163 46.929275 119.687445 0.490373 0.439131 -1.121616 -0.036007 0.025461 -0.044083 0.062354 -0.062591 0.108576 -0.076536 0.044102 0.133104 -0.088747 -0.088366 0.177113 27.488379 27.489510 6.548881 -11.344281 32.117304 8.019546 22.858324 0.556202 8 Cu 14.260012 -10.083146 17.464900 0.489204 94.560127 0.12120799E+04 0.34476243E+05 17.780556 11.913735 1.276867 2.263112 0.994163 46.929771 119.689386 0.490367 0.439133 -1.121614 0.035993 -0.025465 0.044090 0.062353 -0.062604 0.108567 -0.076519 0.044126 0.133105 -0.088743 -0.088361 0.177103 27.488935 27.490541 6.550070 -11.343679 32.118692 8.019502 22.857570 0.556169 9 Cu 4.476290 6.330404 0.000000 0.489098 94.566620 0.12121691E+04 0.34479497E+05 17.781491 11.914296 1.276662 2.263040 0.994162 46.930786 119.694142 0.490347 0.439142 -1.121606 -0.035996 -0.050917 0.000009 0.062356 0.125368 0.000064 0.000111 -0.088636 -0.265184 -0.088774 -0.088395 0.177169 27.490473 27.492141 -13.099725 0.000800 18.228720 -0.000240 36.750559 0.556067 10 Cu 14.260012 20.166620 0.000000 0.489131 94.563715 0.12121300E+04 0.34478098E+05 17.781156 11.914114 1.276687 2.263053 0.994163 46.930077 119.691747 0.490350 0.439143 -1.121605 0.036006 0.050908 -0.000009 0.062354 0.125354 0.000083 0.000100 -0.088657 -0.265160 -0.088768 -0.088386 0.177154 27.489891 27.491019 -13.099594 -0.000514 18.228860 0.000679 36.749796 0.556110 11 H -11.303364 12.341184 20.732814 0.142021 1.088704 0.79698310E+01 0.79617827E+02 1.858754 1.732012 -1.578731 2.143818 0.991202 3.906836 11.715785 0.434371 1.411510 -0.679170 -0.000492 0.009472 0.034528 0.035807 0.010714 -0.000899 0.004011 -0.001318 0.027561 -0.015795 0.005018 0.010777 1.921630 1.724339 0.154196 0.180013 1.501125 0.296766 2.539426 0.000245 12 H -9.231139 13.252678 20.296817 0.288365 0.642640 0.41009215E+01 0.34841824E+02 1.324748 1.252312 -1.557095 2.200832 0.996854 3.077759 8.627600 0.502704 1.434084 -0.673683 -0.002539 0.000228 0.021256 0.021409 0.007512 -0.000037 -0.002132 0.017518 -0.006159 -0.010957 -0.001650 0.012607 1.379654 1.352018 0.129834 0.152654 1.064152 0.086695 1.722793 -0.000009 13 H -13.137647 11.170009 19.984735 0.109101 1.264962 0.95279356E+01 0.97511018E+02 1.922149 1.797620 -1.223886 2.303457 0.994856 3.611523 10.252558 0.470569 1.271827 -0.711518 -0.034730 -0.011195 0.038425 0.052990 0.008384 -0.005460 -0.008411 0.017469 0.006295 -0.015382 -0.000852 0.016233 1.983681 2.156261 0.400209 -0.407917 1.764831 -0.162576 2.029951 0.000456 14 H 2.471387 -10.483375 18.373840 0.123561 1.242845 0.88094775E+01 0.86735532E+02 1.781147 1.639928 -0.885792 2.466054 0.998893 3.190995 8.347683 0.543411 1.144803 -0.744571 -0.009499 0.019878 -0.034785 0.041174 0.004911 0.005167 -0.015062 -0.006761 0.005276 -0.016942 -0.000254 0.017197 1.870077 1.678101 -0.108692 0.427668 1.655835 -0.454188 2.276294 -0.000125 15 H -9.903795 12.456410 16.916691 0.142933 1.183220 0.87485880E+01 0.86443855E+02 1.740854 1.647446 -1.122652 2.349109 0.997940 3.310671 8.827768 0.532837 1.163364 -0.737662 0.021879 0.009335 -0.028939 0.037460 0.002976 -0.004388 0.002415 0.013531 0.064512 -0.018417 -0.003912 0.022329 1.776468 2.036788 0.319878 -0.279013 1.493694 -0.112834 1.798921 0.000296 16 H -7.093336 12.925445 20.937044 0.092624 1.280261 0.99806498E+01 0.10454179E+03 2.005942 1.890342 -1.440252 2.185877 0.992278 4.034526 12.034364 0.435534 1.342620 -0.693855 -0.017251 -0.040210 0.012316 0.045454 0.008745 0.003996 0.001382 -0.019558 -0.007389 -0.012919 -0.001870 0.014788 2.068968 2.196798 0.420760 0.029862 2.280272 -0.264582 1.729834 0.000054 17 H 4.056482 -9.489723 19.746084 0.126247 1.122810 0.79887479E+01 0.76525109E+02 1.633214 1.538045 -0.861940 2.474187 0.999080 3.125167 7.985340 0.575825 1.110428 -0.752524 0.008739 0.033560 -0.011542 0.036549 0.006909 0.008147 -0.010148 -0.014644 -0.001031 -0.017871 0.003346 0.014525 1.661316 1.586772 0.347668 0.062527 1.957099 -0.172362 1.440077 0.000055 18 H -11.786791 11.319682 16.269580 0.089330 1.460185 0.11043152E+02 0.11540107E+03 2.004587 1.852372 -1.041358 2.371185 0.996958 3.525188 9.596549 0.503031 1.165184 -0.739020 0.000573 -0.002892 -0.047863 0.047953 0.009623 -0.008700 0.001574 0.011636 0.050389 -0.020544 0.000290 0.020255 2.089125 1.848803 0.134967 0.383199 1.639854 0.221789 2.778718 0.000312 19 H -3.333129 6.705093 2.214407 0.142040 1.088513 0.79681607E+01 0.79597723E+02 1.858618 1.731895 -1.578637 2.143881 0.991207 3.906618 11.715241 0.434357 1.411615 -0.679151 0.009099 0.002697 -0.034514 0.035795 0.008744 -0.004052 -0.000443 -0.012448 0.027565 -0.015794 0.005060 0.010734 1.921494 1.428917 0.049776 -0.219759 1.796342 -0.268621 2.539223 0.000246 20 H -3.164492 8.962643 2.650404 0.288340 0.642708 0.41014264E+01 0.34846942E+02 1.324798 1.252353 -1.557004 2.200855 0.996854 3.077897 8.627892 0.502720 1.434002 -0.673697 0.001064 -0.002320 -0.021263 0.021416 0.000336 0.002010 0.000763 -0.023073 -0.006168 -0.010963 -0.001650 0.012613 1.379710 1.014559 0.010517 -0.030850 1.401695 -0.172834 1.722877 -0.000009 21 H 24.278405 4.585338 2.962486 0.109066 1.265023 0.95288753E+01 0.97528180E+02 1.922664 1.798063 -1.223957 2.303423 0.994853 3.612009 10.256100 0.470347 1.272328 -0.711411 0.001025 -0.036489 -0.038438 0.053009 0.001031 0.006130 0.007967 -0.024121 0.006299 -0.015394 -0.000855 0.016249 1.984233 1.557142 0.188344 0.017305 2.365030 0.438958 2.030528 0.000456 22 H -1.339561 12.084011 4.573381 0.123568 1.243634 0.88161734E+01 0.86815831E+02 1.781799 1.640486 -0.885819 2.466049 0.998893 3.191126 8.348052 0.543364 1.144712 -0.744604 0.021908 -0.002323 0.034783 0.041173 0.005950 0.015940 0.000168 -0.000932 0.005247 -0.016959 -0.000256 0.017215 1.870780 1.727243 -0.091585 0.571081 1.607872 -0.251975 2.277226 -0.000126 23 H -3.690960 8.063101 6.030530 0.142952 1.183805 0.87537486E+01 0.86505120E+02 1.741273 1.647820 -1.122875 2.349009 0.997939 3.310656 8.827426 0.532846 1.163206 -0.737709 0.001506 0.023732 0.028930 0.037448 -0.001946 -0.003737 0.003349 -0.014261 0.064492 -0.018413 -0.003914 0.022327 1.776909 1.353252 0.078162 0.013389 2.178136 0.300773 1.799339 0.000296 24 H -4.185612 10.869098 2.010177 0.092627 1.280190 0.99798877E+01 0.10453195E+03 2.005873 1.890271 -1.440304 2.185859 0.992277 4.034529 12.034318 0.435541 1.342622 -0.693854 -0.032161 -0.029668 -0.012320 0.045457 0.012948 0.000053 -0.004189 0.004220 -0.007384 -0.012910 -0.001864 0.014774 2.068907 2.006464 0.353495 0.259384 2.470483 0.060033 1.729774 0.000055 25 H -0.931114 13.909643 3.201137 0.126239 1.125475 0.80111407E+01 0.76784131E+02 1.635239 1.539807 -0.862233 2.474056 0.999078 3.125451 7.985256 0.575784 1.109863 -0.752709 0.028729 0.019419 0.011550 0.036549 0.009988 0.012311 -0.004294 0.002730 -0.001100 -0.017895 0.003331 0.014564 1.663427 1.699610 0.387607 0.183727 1.848949 -0.001503 1.441720 0.000055 26 H -4.135012 5.908899 6.677641 0.089321 1.461688 0.11056993E+02 0.11558475E+03 2.006342 1.853849 -1.041149 2.371273 0.996961 3.525781 9.600557 0.502689 1.165583 -0.738938 -0.002916 -0.000420 0.047853 0.047944 0.003825 -0.004369 0.007690 -0.021146 0.050346 -0.020533 0.000282 0.020251 2.091036 1.579403 0.039360 -0.081467 1.912091 -0.435835 2.781613 0.000312 27 H 24.246554 -1.620231 6.592737 0.142030 1.088492 0.79679328E+01 0.79594228E+02 1.858528 1.731820 -1.578656 2.143868 0.991207 3.906536 11.714594 0.434389 1.411533 -0.679166 0.023879 -0.026016 -0.005869 0.035798 -0.002523 -0.004185 -0.000628 -0.004006 -0.044637 -0.015756 0.005027 0.010729 1.921398 1.939890 -0.501160 -0.110294 2.319898 -0.113820 1.504406 0.000246 28 H 22.770144 -2.953020 7.758455 0.288333 0.642693 0.41013034E+01 0.34845669E+02 1.324784 1.252341 -1.556968 2.200861 0.996854 3.077864 8.627798 0.502718 1.434019 -0.673695 0.018098 -0.011231 -0.002212 0.021414 0.004014 -0.005229 -0.009479 0.000922 -0.009374 -0.010949 -0.001662 0.012611 1.379699 1.426244 -0.260526 -0.042437 1.579165 -0.189219 1.133689 -0.000009 29 H -3.305025 0.457128 5.771226 0.109108 1.264644 0.95254976E+01 0.97485682E+02 1.922331 1.797785 -1.223911 2.303453 0.994857 3.611655 10.254923 0.470364 1.272387 -0.711397 0.048223 0.001653 -0.021893 0.052986 0.004220 -0.006033 -0.009228 0.018304 -0.018044 -0.015372 -0.000860 0.016232 1.983874 2.458262 0.237176 -0.378911 1.844745 -0.121507 1.648616 0.000456 30 H 9.752329 21.713062 8.070538 0.123566 1.241147 0.87953007E+01 0.86561409E+02 1.779330 1.638426 -0.885880 2.466018 0.998892 3.190698 8.345341 0.543749 1.144548 -0.744610 -0.034604 0.011306 -0.019227 0.041170 0.004580 0.011434 -0.006177 0.016546 -0.019879 -0.016928 -0.000272 0.017200 1.868058 2.152111 -0.295467 0.513171 1.680770 -0.331425 1.771294 -0.000125 31 H 20.609871 -0.153611 7.668961 0.142937 1.181981 0.87374739E+01 0.86309450E+02 1.739746 1.646461 -1.122552 2.349144 0.997941 3.310516 8.827048 0.532949 1.163452 -0.737624 -0.035321 0.000171 0.012476 0.037460 -0.014751 -0.008323 -0.003138 0.011638 -0.033856 -0.018405 -0.003913 0.022318 1.775312 2.095319 0.167846 -0.341842 1.677372 -0.201964 1.553246 0.000296 32 H 22.734554 -4.112247 9.692906 0.092627 1.280141 0.99796401E+01 0.10452983E+03 2.005908 1.890319 -1.440301 2.185857 0.992277 4.034628 12.035065 0.435506 1.342723 -0.693833 0.034765 0.027827 0.009130 0.045457 0.006043 0.005662 0.003745 -0.011514 -0.030707 -0.012895 -0.001896 0.014791 2.068939 2.223609 0.499598 0.086350 2.155285 -0.184678 1.827924 0.000054 33 H 9.875985 19.511166 8.791080 0.126244 1.124989 0.80068616E+01 0.76733193E+02 1.634754 1.539374 -0.862214 2.474062 0.999078 3.125254 7.984347 0.575874 1.109832 -0.752712 -0.028159 -0.019823 -0.012248 0.036550 0.005683 0.012890 -0.003466 0.003627 -0.026346 -0.017891 0.003330 0.014561 1.662925 1.780988 0.375533 0.157071 1.824203 -0.039080 1.383585 0.000055 34 H 21.245030 1.865454 6.787788 0.089317 1.459453 0.11036452E+02 0.11531411E+03 2.003851 1.851743 -1.041192 2.371256 0.996958 3.525184 9.595984 0.503141 1.165100 -0.739030 -0.037904 0.029285 0.002143 0.047947 -0.007252 -0.011555 -0.002470 0.013106 -0.046543 -0.020523 0.000273 0.020250 2.088329 2.084641 -0.577837 0.068027 2.528985 -0.223714 1.651362 0.000312 35 H 9.126547 9.071410 16.354484 0.142031 1.088628 0.79690715E+01 0.79607257E+02 1.858554 1.731841 -1.578726 2.143830 0.991205 3.906596 11.714323 0.434432 1.411366 -0.679196 -0.032477 0.013845 0.005871 0.035790 -0.000710 -0.000778 0.004187 0.006291 -0.044652 -0.015773 0.005040 0.010733 1.921415 2.592701 -0.270392 0.070531 1.667134 0.141915 1.504411 0.000246 36 H 8.362095 7.235155 15.188766 0.288336 0.642702 0.41013374E+01 0.34845681E+02 1.324739 1.252299 -1.557104 2.200802 0.996855 3.077783 8.627255 0.502760 1.433911 -0.673714 -0.016622 0.013320 0.002204 0.021414 0.002832 0.007202 0.008101 -0.005770 -0.009362 -0.010961 -0.001664 0.012625 1.379639 1.725854 -0.154602 0.164226 1.279433 0.103063 1.133631 -0.000008 37 H 10.900875 10.284982 17.175995 0.109108 1.264857 0.95272207E+01 0.97504979E+02 1.922312 1.797762 -1.223941 2.303438 0.994856 3.611654 10.254064 0.470453 1.272124 -0.711454 -0.014515 0.046018 0.021894 0.052987 -0.002473 0.006702 0.008783 -0.019542 -0.018044 -0.015392 -0.000853 0.016245 1.983850 1.763787 -0.008364 -0.011763 2.539177 0.397739 1.648587 0.000456 38 H 7.852453 3.183757 14.876683 0.123557 1.241025 0.87942377E+01 0.86548018E+02 1.779155 1.638283 -0.885867 2.466022 0.998892 3.190708 8.345127 0.543797 1.144487 -0.744623 0.022195 -0.028858 0.019232 0.041174 -0.001632 0.009654 -0.008710 -0.018661 -0.019895 -0.016952 -0.000255 0.017207 1.867855 1.918654 -0.377856 0.483437 1.913801 -0.373278 1.771110 -0.000124 39 H 11.721492 6.131555 15.278260 0.142939 1.182427 0.87416607E+01 0.86362334E+02 1.740336 1.646981 -1.122718 2.349062 0.997938 3.310772 8.828715 0.532797 1.163628 -0.737586 0.011930 -0.033246 -0.012481 0.037462 -0.015131 0.000196 0.008904 0.009482 -0.033869 -0.018421 -0.003897 0.022319 1.775935 1.618835 -0.000779 0.076517 2.155230 0.389834 1.553739 0.000296 40 H 7.281002 6.815159 13.254315 0.092624 1.280248 0.99806122E+01 0.10454197E+03 2.005981 1.890379 -1.440309 2.185855 0.992277 4.034612 12.034908 0.435512 1.342678 -0.693843 0.014648 0.042054 -0.009125 0.045457 0.008316 -0.001617 -0.006548 0.001356 -0.030700 -0.012870 -0.001897 0.014767 2.069009 1.848900 0.367128 0.202898 2.530170 -0.019880 1.827957 0.000054 41 H 5.735255 2.566370 14.156141 0.126244 1.124270 0.80017646E+01 0.76685849E+02 1.635283 1.539836 -0.862111 2.474121 0.999079 3.125799 7.990483 0.575152 1.111205 -0.752344 -0.009304 -0.033152 0.012242 0.036544 0.003291 0.007579 -0.010987 -0.009931 -0.026322 -0.017893 0.003356 0.014537 1.663483 1.583867 0.305829 0.089249 2.022589 -0.135142 1.383993 0.000055 42 H 13.413382 7.403421 16.159433 0.089308 1.459966 0.11041305E+02 0.11537859E+03 2.004436 1.852248 -1.041340 2.371186 0.996955 3.525523 9.597776 0.503028 1.165223 -0.739003 0.040244 -0.025978 -0.002138 0.047948 -0.009754 -0.001511 0.011738 -0.001076 -0.046510 -0.020532 0.000286 0.020245 2.088954 2.843741 -0.309923 0.233703 1.771328 0.010437 1.651792 0.000312 43 H -1.935340 25.033081 1.893146 0.142030 1.088491 0.79679193E+01 0.79594030E+02 1.858524 1.731816 -1.578654 2.143869 0.991207 3.906529 11.714554 0.434391 1.411529 -0.679167 -0.000487 0.025156 -0.025465 0.035798 -0.006140 -0.008800 -0.007648 -0.007678 0.008455 -0.015756 0.005027 0.010729 1.921393 1.724162 0.078789 -0.223523 2.022562 -0.597863 2.017457 0.000246 44 H 0.136876 24.199744 1.321760 0.288334 0.642692 0.41012977E+01 0.34845611E+02 1.324783 1.252341 -1.556970 2.200861 0.996854 3.077862 8.627793 0.502718 1.434019 -0.673695 -0.002544 0.018296 -0.010832 0.021414 -0.003789 -0.006481 -0.001377 0.011418 -0.024491 -0.010949 -0.001662 0.012611 1.379698 1.352071 0.067286 -0.188785 1.483092 -0.328559 1.303933 -0.000009 45 H 5.598393 -1.526198 3.281453 0.109107 1.264672 0.95257583E+01 0.97489048E+02 1.922361 1.797811 -1.223945 2.303436 0.994857 3.611694 10.255081 0.470360 1.272388 -0.711397 -0.034729 0.038870 -0.009514 0.052986 -0.008915 -0.004509 -0.000916 0.001274 -0.042312 -0.015371 -0.000861 0.016232 1.983906 2.156516 -0.553443 -0.142670 2.104690 -0.033522 1.690513 0.000456 46 H -6.896613 7.905602 22.839369 0.123565 1.241153 0.87953560E+01 0.86562067E+02 1.779333 1.638428 -0.885886 2.466014 0.998892 3.190710 8.345371 0.543750 1.144545 -0.744611 -0.009494 -0.040060 0.000178 0.041170 0.002009 -0.006820 0.007859 -0.019250 -0.032178 -0.016928 -0.000272 0.017200 1.868062 1.676435 0.423979 -0.119518 2.511368 -0.041515 1.416383 -0.000124 47 H -0.535747 21.670626 3.701387 0.142936 1.181983 0.87374916E+01 0.86309650E+02 1.739746 1.646461 -1.122555 2.349142 0.997941 3.310520 8.827054 0.532949 1.163450 -0.737625 0.021879 -0.029728 0.006387 0.037459 -0.005291 -0.000369 -0.018094 -0.013629 -0.017012 -0.018405 -0.003913 0.022318 1.775312 2.035350 -0.401169 -0.137364 1.819148 -0.075674 1.471437 0.000296 48 H 2.274679 24.917813 1.285044 0.092627 1.280144 0.99796628E+01 0.10453012E+03 2.005910 1.890320 -1.440300 2.185856 0.992277 4.034634 12.035084 0.435506 1.342722 -0.693833 -0.017251 0.030775 0.028664 0.045457 -0.000913 -0.009541 0.005180 -0.008248 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0.72369338E+04 8.068918 6.127889 0.085525 2.048871 0.999491 25.944234 73.420638 0.648514 0.428689 -1.051105 -0.007391 -0.025700 0.033965 0.043229 0.026548 0.026479 0.000464 -0.006608 0.098651 -0.048240 0.002148 0.046092 9.829750 11.641974 -4.311846 -2.922256 11.212446 -0.234954 6.634829 -0.000783 458 C 15.994175 -2.093758 3.912042 -0.050969 30.504988 0.37268644E+03 0.84329763E+04 8.506068 6.443989 0.127842 2.029209 0.999734 27.746500 78.320009 0.647846 0.417828 -1.063035 -0.014016 0.013648 -0.014055 0.024088 0.025111 0.011296 -0.004147 0.011438 0.020325 -0.031928 0.007133 0.024795 10.241502 11.885530 -5.602505 -0.528085 9.022063 -0.994922 9.816913 -0.005153 459 C 14.581277 -0.508848 2.860371 0.156061 35.600176 0.38429811E+03 0.87568109E+04 9.637959 6.660371 -0.082194 1.992833 0.999581 25.944410 73.329535 0.620967 0.432872 -1.054381 0.030266 -0.023549 -0.042035 0.056898 0.011290 0.005174 0.017116 -0.001941 -0.029119 -0.020887 -0.003399 0.024286 13.314919 17.268414 -9.265716 0.636581 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25.806073 64.515526 0.787581 0.351458 -1.148111 0.038571 0.016662 -0.039741 0.057834 -0.006363 0.003252 -0.071079 0.106865 0.313110 -0.127619 0.001254 0.126365 7.021387 4.812675 -0.226376 0.449051 6.107284 -1.411489 10.144201 0.062283 615 O -6.408641 -7.725721 15.846203 -0.488256 26.445992 0.43338644E+03 0.98314048E+04 6.921697 6.426892 1.037982 2.419982 0.996462 25.739691 64.849675 0.755454 0.357403 -1.144952 -0.011384 -0.024196 0.007105 0.027669 -0.022860 -0.049735 0.045106 -0.193787 0.025632 -0.120488 0.000362 0.120126 7.060014 6.336547 -0.862167 -0.071092 8.069481 1.157688 6.774014 -0.000000 616 O 11.576325 17.168222 14.613938 -0.488257 26.446851 0.43340195E+03 0.98317941E+04 6.921740 6.426921 1.037950 2.419970 0.996457 25.739462 64.848141 0.755471 0.357393 -1.144966 0.009395 -0.008754 0.024489 0.027652 0.095798 0.057324 0.014929 0.063395 0.097961 -0.120563 0.000374 0.120189 7.060044 7.594883 0.937507 0.837586 6.842225 1.050323 6.743023 -0.000000 617 O -14.515703 17.082776 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7.022143 7.742408 1.745110 1.885017 7.135839 1.663620 6.188183 0.062270 620 O -15.795931 15.382759 18.783677 -0.448615 25.579367 0.39017206E+03 0.86341098E+04 6.742776 6.047331 1.042399 2.396241 0.999362 25.806582 64.519376 0.787485 0.351482 -1.148088 -0.053152 -0.006325 0.021882 0.057828 -0.066263 0.007835 -0.064592 0.166096 -0.084921 -0.127601 0.001265 0.126336 7.022400 9.427101 -1.909599 1.360859 6.181718 -0.122240 5.458382 0.062268 621 O 4.220394 4.631084 7.101018 -0.488259 26.442366 0.43330608E+03 0.98290419E+04 6.920739 6.426014 1.038055 2.420013 0.996459 25.738926 64.844155 0.755561 0.357371 -1.144987 -0.019018 -0.018802 -0.007106 0.027671 0.043115 -0.059018 0.031997 0.179468 0.025641 -0.120559 0.000515 0.120045 7.059015 8.417614 -0.125922 -1.115090 5.986322 -0.318769 6.773109 -0.000000 622 O 2.959451 3.388385 8.333283 -0.488260 26.442399 0.43330676E+03 0.98290614E+04 6.920745 6.426020 1.038051 2.420012 0.996459 25.738938 64.844202 0.755561 0.357372 -1.144987 -0.011387 0.005945 -0.024509 0.027671 0.054596 0.005116 -0.058893 -0.169681 0.097954 -0.120559 0.000515 0.120045 7.059022 6.335616 0.492622 -0.710954 8.099390 -1.139645 6.742060 -0.000000 623 O 2.208132 5.257081 7.561109 -0.488259 26.442366 0.43330606E+03 0.98290415E+04 6.920739 6.426015 1.038052 2.420012 0.996459 25.738921 64.844144 0.755561 0.357372 -1.144987 0.009401 -0.016848 -0.019836 0.027671 -0.097457 0.054341 0.027518 -0.009967 -0.121979 -0.120560 0.000515 0.120045 7.059016 7.593784 -1.194004 0.393122 7.676309 -0.568037 5.906956 -0.000001 624 O 2.940120 2.538717 3.929941 -0.448604 25.575969 0.39010506E+03 0.86322365E+04 6.742072 6.046707 1.042629 2.396322 0.999361 25.805624 64.515031 0.787548 0.351469 -1.148101 -0.053152 -0.015787 -0.016432 0.057831 0.026399 -0.061254 0.049927 0.191662 -0.008209 -0.127693 0.001382 0.126311 7.021650 9.426073 -0.223691 -2.333961 5.532745 -0.252077 6.106130 0.062275 625 O 1.413499 1.594374 5.098414 -0.448608 25.576104 0.39010773E+03 0.86323116E+04 6.742100 6.046733 1.042621 2.396319 0.999361 25.805671 64.515236 0.787545 0.351470 -1.148100 0.002833 0.013456 -0.056172 0.057831 0.078297 -0.000637 -0.061792 -0.146434 0.099266 -0.127694 0.001383 0.126311 7.021679 6.105951 1.166683 -0.940146 8.771256 -2.331673 6.187831 0.062267 626 O 1.032031 3.483338 4.163544 -0.448610 25.576160 0.39010881E+03 0.86323423E+04 6.742112 6.046743 1.042616 2.396317 0.999361 25.805700 64.515355 0.787544 0.351470 -1.148100 0.011744 -0.052224 -0.021888 0.057831 -0.103727 0.063571 0.014241 -0.045916 -0.084882 -0.127693 0.001383 0.126310 7.021692 7.741830 -2.504931 0.568807 7.865429 -1.242131 5.457816 0.062267 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.312563 The total net atomic charge of the unit cell is -0.000000 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= 2824137 The rms potential error without charges in kcal/mol is= 10.56776 The rms potential error with partial charges in kcal/mol is= 2.72026 The RRMSE value at monopole order= 0.25741 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.71611 The RRMSE value at monopole order with cloud penetration is= 0.25702 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34299 The RRMSE value at dipole order= 0.03246 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33184 The RRMSE value at dipole order with cloud penetration= 0.03140 ****************************************************** 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.