328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.339100 0.000000 0.000000 }, { -6.122990 16.222003 0.000000 }, { -1.781830 -2.577084 26.376572 }] In -0.403947 11.634654 23.338518 1.392849 In 11.918637 5.019188 10.150232 1.392849 In -2.484357 8.625731 16.226340 1.392849 In 9.838227 2.010265 3.038054 1.392849 H -1.041883 12.336036 0.622487 0.100507 H -2.642315 10.954203 1.582594 0.108145 H 11.344474 7.730752 24.313924 0.110841 H -4.430102 9.155945 23.374918 0.121110 H 11.425467 5.044200 5.570732 0.130343 H 11.296467 5.770455 3.384114 0.113427 H 13.179379 9.190897 4.404888 0.104609 H 13.294659 8.474890 6.586230 0.100048 H 4.343261 0.027319 22.931792 0.120930 H 4.691808 2.296902 23.295788 0.114208 H 8.910850 3.975240 0.007913 0.110444 H 6.838041 -0.848353 25.983561 0.115909 H 4.122829 10.060606 23.828595 0.101267 H 5.797392 8.460075 24.287547 0.115265 H 2.937973 5.628505 24.677921 0.114524 H 1.341738 7.181824 24.071260 0.106186 H 10.309562 7.081574 1.885925 0.121483 H 9.621155 7.023830 25.289857 0.117334 H -3.588459 9.184539 2.178705 0.112405 H 6.930970 7.175517 25.630115 0.115793 H 8.017174 3.304632 26.015213 0.120063 H 4.486856 4.242430 24.303373 0.114499 H 11.018276 2.092948 13.810773 0.100507 H 10.290633 0.107656 14.770880 0.108145 H 4.117506 14.632107 11.125638 0.110841 H 11.021386 0.377112 10.186632 0.121110 H -0.206392 11.182091 18.759018 0.130343 H 0.518627 11.317866 16.572400 0.113427 H 3.053785 14.287335 17.593174 0.104609 H 2.343199 14.142343 19.774516 0.100048 H -0.617270 5.361629 9.743506 0.120930 H 1.383009 6.489183 10.107502 0.114208 H -0.318492 8.451998 13.196199 0.110444 H -2.317511 7.386451 12.795275 0.115909 H 8.847450 8.698473 10.640309 0.101267 H 6.758693 9.699951 11.099261 0.115266 H 5.119303 6.024837 11.489635 0.114524 H 7.136230 5.079968 10.882974 0.106186 H 2.093782 10.857541 15.074211 0.121483 H 4.064688 12.770179 12.101571 0.117334 H 8.969096 -1.402455 15.366991 0.112405 H 5.156592 10.306878 12.441829 0.115793 H 1.151522 9.956168 12.826927 0.120063 H 3.275568 6.984463 11.115087 0.114499 H -1.583996 11.551971 12.565799 0.100507 H -0.856353 13.537263 11.605692 0.108145 H 5.316774 -0.987188 15.250934 0.110841 H -1.587106 13.267807 16.189940 0.121110 H 9.640672 2.462828 7.617554 0.130343 H 8.915653 2.327053 9.804172 0.113427 H 6.380495 -0.642416 8.783398 0.104609 H 7.091081 -0.497424 6.602056 0.100048 H 10.051550 8.283290 16.633066 0.120930 H 8.051271 7.155736 16.269070 0.114208 H 9.752772 5.192921 13.180373 0.110444 H 11.751791 6.258468 13.581297 0.115909 H 0.586830 4.946446 15.736263 0.101267 H 2.675587 3.944968 15.277311 0.115265 H 4.314977 7.620082 14.886937 0.114524 H 2.298050 8.564951 15.493598 0.106186 H 7.340498 2.787378 11.302361 0.121483 H 5.369592 0.874740 14.275001 0.117334 H 0.465184 15.047374 11.009581 0.112405 H 4.277688 3.338041 13.934743 0.115793 H 8.282758 3.688751 13.549645 0.120063 H 6.158712 6.660456 15.261485 0.114499 H 10.476163 1.308883 25.754085 0.100507 H 12.076595 2.690716 24.793978 0.108145 H -1.910194 5.914167 2.062648 0.110841 H 13.864382 4.488974 3.001654 0.121110 H -1.991187 8.600719 20.805840 0.130343 H -1.862187 7.874464 22.992458 0.113427 H -3.745099 4.454022 21.971684 0.104609 H -3.860379 5.170029 19.790342 0.100048 H 5.091019 13.617600 3.444780 0.120930 H 4.742472 11.348017 3.080784 0.114208 H 2.305260 12.246763 -0.007913 0.110444 H 2.596239 14.493272 0.393011 0.115909 H 5.311451 3.584313 2.547977 0.101267 H 3.636888 5.184844 2.089025 0.115265 H 6.496307 8.016414 1.698651 0.114524 H 8.092542 6.463095 2.305312 0.106186 H -0.875282 6.563345 24.490647 0.121483 H -0.186875 6.621089 1.086715 0.117334 H 13.022739 4.460380 24.197867 0.112405 H 2.503310 6.469402 0.746457 0.115793 H 1.417106 10.340287 0.361359 0.120063 H 4.947424 9.402489 2.073199 0.114499 H 3.606468 13.155699 23.364367 0.301413 H 2.231390 13.438952 23.852334 0.308643 H 3.467322 12.563237 25.543072 0.157374 H 10.623943 -2.449697 25.371625 0.146647 H 9.139887 -2.163564 25.896518 0.165544 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-2.735263 9.395354 10.896162 0.160677 H -3.550231 10.639167 10.302689 0.145508 C -3.467612 9.607590 25.109705 -0.025522 C -1.699725 11.931285 0.068052 -0.108701 C -2.645414 11.098182 0.643588 -0.154806 C -5.381221 7.896188 26.223588 0.083927 C -5.352531 8.149841 24.876009 -0.142402 C -4.420583 8.994670 24.309968 -0.085934 C 12.359617 6.693196 6.309276 -0.028526 C 11.776814 5.894919 5.336244 -0.076316 C 11.703329 6.328812 4.036671 -0.132477 C 12.212105 7.566217 3.651573 0.070978 C 12.811844 8.347359 4.637265 -0.160896 C 12.881992 7.921178 5.932619 -0.115055 C 5.597511 -0.636326 24.384613 -0.037758 C 4.938139 0.307901 23.618110 -0.094796 C 5.136532 1.660143 23.844157 -0.151327 C 5.972212 2.095400 24.856754 0.080812 C 6.580512 1.122446 25.659921 -0.143466 C 6.404978 -0.210275 25.428334 -0.114699 C 2.524157 8.772601 23.962852 -0.024238 C 4.492752 6.879107 24.569513 0.083256 C 3.882654 9.156511 24.000043 -0.110180 C 4.880382 8.212136 24.284910 -0.158448 C 3.197350 6.525262 24.498560 -0.138153 C 2.243602 7.468045 24.163578 -0.083466 C 12.050740 8.069617 2.266539 0.098005 C 10.923157 7.712729 1.527731 -0.204960 C 10.688032 8.264431 0.280910 0.093007 C 9.803518 6.617004 26.128105 -0.220269 C 12.745845 9.528863 0.446028 0.086874 C 12.961681 8.960800 1.697596 -0.211189 C 5.534238 5.874134 24.931663 0.083940 C 6.735621 6.252494 25.513794 -0.210783 C 7.655855 5.299358 25.928170 0.095052 C 7.389488 3.954633 25.724807 -0.205867 C 6.219548 3.542503 25.103111 0.086484 C 5.297080 4.511467 24.719332 -0.207259 C -2.408776 10.449861 24.495131 0.555620 C 12.372001 6.278266 7.751811 0.575606 C 5.493794 -2.085360 24.068358 0.553254 C 1.449356 9.774530 23.693283 0.575108 C 11.104047 1.437082 11.921419 -0.025522 C 10.871907 1.334558 13.256338 -0.108701 C 10.426430 0.155601 13.831874 -0.154806 C 10.178662 -0.957590 13.035302 0.083927 C 10.405841 -0.841176 11.687723 -0.142402 C 10.867140 0.329067 11.121682 -0.085934 C 1.006487 12.638370 19.497562 -0.028526 C 0.465446 11.811217 18.524530 -0.076316 C 0.897335 11.895689 17.224957 -0.132477 C 1.875353 12.808653 16.839859 0.070978 C 2.394382 13.645600 17.825551 -0.160896 C 1.970887 13.560730 19.120905 -0.115055 C -1.681074 6.300717 11.196327 -0.037758 C -0.564835 6.017263 10.429824 -0.094796 C 0.630228 6.680395 10.655871 -0.151327 C 0.742337 7.615938 11.668468 0.080812 C -0.382742 7.841466 12.471635 -0.143466 C -1.567615 7.206615 12.240048 -0.114699 C 8.206969 6.747962 10.774566 -0.024238 C 5.740291 7.921074 11.381227 0.083256 C 8.086416 8.154507 10.811757 -0.110180 C 6.850553 8.754466 11.096624 -0.158448 C 5.866691 6.584176 11.310274 -0.138153 C 7.085533 6.024802 10.975292 -0.083466 C 2.403304 12.835451 15.454825 0.098005 C 2.467595 11.654485 14.716017 -0.204960 C 3.066782 11.629333 13.469196 0.093007 C 3.619674 12.797129 12.939819 -0.220269 C 3.523072 14.001079 13.634314 0.086874 C 2.915389 14.002408 14.885882 -0.211189 C 4.432284 8.540573 11.743377 0.083940 C 4.362021 9.798166 12.325508 -0.210783 C 3.145328 10.322530 12.739884 0.095052 C 1.981301 9.598458 12.536521 -0.205867 C 2.008867 8.358358 11.914825 0.086484 C 3.241157 7.837493 11.531046 -0.207259 C 11.518145 2.725134 11.306845 0.555619 C 0.613916 12.503431 20.940097 0.575606 C -3.000127 5.691983 10.880072 0.553254 C 9.523894 6.096220 10.504997 0.575108 C -1.669767 12.207837 14.455153 -0.025522 C -1.437627 12.310361 13.120234 -0.108701 C -0.992150 13.489318 12.544698 -0.154806 C -0.744382 14.602509 13.341270 0.083927 C -0.971561 14.486095 14.688849 -0.142402 C -1.432860 13.315852 15.254890 -0.085934 C 8.427793 1.006549 6.879010 -0.028526 C 8.968834 1.833702 7.852042 -0.076316 C 8.536945 1.749230 9.151615 -0.132477 C 7.558927 0.836266 9.536713 0.070978 C 7.039898 -0.000681 8.551021 -0.160896 C 7.463393 0.084189 7.255667 -0.115055 C 11.115354 7.344202 15.180245 -0.037758 C 9.999115 7.627656 15.946748 -0.094796 C 8.804052 6.964524 15.720701 -0.151327 C 8.691943 6.028981 14.708104 0.080812 C 9.817022 5.803453 13.904937 -0.143466 C 11.001895 6.438304 14.136524 -0.114699 C 1.227311 6.896957 15.602006 -0.024238 C 3.693989 5.723845 14.995345 0.083256 C 1.347864 5.490412 15.564815 -0.110180 C 2.583727 4.890453 15.279948 -0.158448 C 3.567589 7.060743 15.066298 -0.138153 C 2.348747 7.620117 15.401280 -0.083466 C 7.030976 0.809468 10.921747 0.098005 C 6.966685 1.990434 11.660555 -0.204960 C 6.367498 2.015586 12.907376 0.093007 C 5.814606 0.847790 13.436753 -0.220269 C 5.911208 -0.356160 12.742258 0.086874 C 6.518891 -0.357489 11.490690 -0.211189 C 5.001996 5.104346 14.633195 0.083940 C 5.072259 3.846753 14.051064 -0.210783 C 6.288952 3.322389 13.636688 0.095052 C 7.452979 4.046461 13.840051 -0.205867 C 7.425413 5.286561 14.461747 0.086484 C 6.193123 5.807426 14.845526 -0.207259 C -2.083865 10.919785 15.069727 0.555620 C 8.820364 1.141488 5.436475 0.575605 C 12.434407 7.952936 15.496500 0.553254 C -0.089614 7.548699 15.871575 0.575108 C 12.901892 4.037329 1.266867 -0.025522 C 11.134005 1.713634 26.308520 -0.108701 C 12.079694 2.546737 25.732984 -0.154806 C 14.815501 5.748731 0.152984 0.083927 C 14.786811 5.495078 1.500563 -0.142402 C 13.854863 4.650249 2.066604 -0.085934 C -2.925337 6.951723 20.067296 -0.028526 C -2.342534 7.750000 21.040328 -0.076316 C -2.269049 7.316107 22.339901 -0.132477 C -2.777825 6.078702 22.724999 0.070978 C -3.377564 5.297560 21.739307 -0.160896 C -3.447712 5.723741 20.443953 -0.115055 C 3.836769 14.281245 1.991959 -0.037758 C 4.496141 13.337018 2.758462 -0.094796 C 4.297748 11.984776 2.532415 -0.151327 C 3.462068 11.549519 1.519818 0.080812 C 2.853768 12.522473 0.716651 -0.143466 C 3.029302 13.855194 0.948238 -0.114699 C 6.910123 4.872318 2.413720 -0.024238 C 4.941528 6.765812 1.807059 0.083256 C 5.551626 4.488408 2.376529 -0.110180 C 4.553898 5.432783 2.091662 -0.158448 C 6.236930 7.119657 1.878012 -0.138153 C 7.190678 6.176874 2.212994 -0.083466 C -2.616460 5.575302 24.110033 0.098005 C -1.488877 5.932190 24.848841 -0.204960 C -1.253752 5.380488 26.095662 0.093007 C -0.369238 7.027915 0.248467 -0.220269 C -3.311565 4.116056 25.930544 0.086874 C -3.527401 4.684119 24.678976 -0.211189 C 3.900042 7.770785 1.444909 0.083940 C 2.698659 7.392425 0.862778 -0.210783 C 1.778425 8.345561 0.448402 0.095052 C 2.044792 9.690286 0.651765 -0.205867 C 3.214732 10.102416 1.273461 0.086484 C 4.137200 9.133452 1.657240 -0.207259 C 11.843056 3.195058 1.881441 0.555619 C -2.937721 7.366653 18.624761 0.575606 C 3.940486 15.730279 2.308214 0.553254 C 7.984924 3.870389 2.683289 0.575108 C 3.561922 13.507061 25.295396 -0.284678 C 9.371553 -1.111278 23.477787 -0.280404 C -2.835656 4.254163 14.269462 -0.284677 C 12.892442 3.981028 16.087071 -0.280404 C 5.872358 0.137858 1.081176 -0.284678 C 0.062727 14.756197 2.898785 -0.280404 C 12.269936 9.390756 12.107110 -0.284677 C -3.458162 9.663891 10.289501 -0.280404 O -2.414070 10.668407 23.246200 -0.529477 O -1.486365 10.928303 25.205188 -0.578786 O 11.848695 5.163291 8.042744 -0.533106 O 12.868488 7.031449 8.618545 -0.619552 O -1.482615 13.688770 23.266247 -0.539801 O 0.227349 13.353204 24.587185 -0.583374 O 1.685019 11.002122 23.843630 -0.592910 O 0.311837 9.405280 23.341684 -0.545846 O 11.724480 2.797357 10.057914 -0.529477 O 11.640030 3.757071 12.016902 -0.578786 O -0.244429 11.620106 21.231030 -0.533106 O 1.143249 13.233904 21.806831 -0.619552 O 14.221325 4.735388 10.077961 -0.539801 O 13.303535 6.216686 11.398899 -0.583375 O 10.589176 6.750201 10.655344 -0.592910 O 9.580126 4.901593 10.153398 -0.545846 O -2.290200 10.847562 16.318658 -0.529477 O -2.205750 9.887848 14.359670 -0.578786 O 9.678709 2.024813 5.145542 -0.533106 O 8.291031 0.411015 4.569741 -0.619552 O -4.787045 8.909531 16.298611 -0.539801 O -3.869255 7.428233 14.977673 -0.583375 O -1.154896 6.894718 15.721228 -0.592910 O -0.145846 8.743326 16.223174 -0.545846 O 11.848350 2.976512 3.130372 -0.529477 O 10.920645 2.716616 1.171384 -0.578786 O -2.414415 8.481628 18.333828 -0.533106 O -3.434208 6.613470 17.758027 -0.619552 O 10.916895 -0.043851 3.110325 -0.539801 O 9.206931 0.291715 1.789387 -0.583374 O 7.749261 2.642797 2.532942 -0.592910 O 9.122443 4.239639 3.034888 -0.545846 N 3.112293 13.695859 23.920913 -0.117178 N -3.171069 4.608153 15.643945 -0.117178 N 6.321987 -0.050940 2.455659 -0.117178 N 12.605349 9.036766 10.732627 -0.117178 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 In -0.403947 11.634654 23.338518 1.392849 153.978512 0.37466047E+04 0.13677154E+06 19.075661 16.196383 1.292305 2.117013 0.999301 73.288583 190.363285 0.639026 0.262561 -1.317779 -0.005876 -0.005706 -0.012233 0.014722 -0.004343 0.031022 -0.003931 -0.006224 0.048650 -0.031507 -0.005672 0.037179 24.886000 19.584455 0.826399 -6.607252 31.055341 -3.249678 24.018203 -0.000001 2 In 11.918637 5.019188 10.150232 1.392849 153.978472 0.37466037E+04 0.13677150E+06 19.075657 16.196380 1.292305 2.117013 0.999301 73.288581 190.363278 0.639026 0.262561 -1.317779 -0.003264 -0.007513 -0.012233 0.014722 -0.001204 -0.014632 0.027635 0.010411 0.048650 -0.031508 -0.005672 0.037179 24.885994 29.078843 4.410053 -0.707065 21.560940 -7.329122 24.018200 -0.000000 3 In -2.484357 8.625731 16.226340 1.392849 153.978468 0.37466036E+04 0.13677150E+06 19.075657 16.196381 1.292305 2.117013 0.999301 73.288577 190.363270 0.639026 0.262561 -1.317779 0.003264 0.007512 0.012232 0.014721 -0.001203 -0.014632 0.027635 0.010411 0.048650 -0.031507 -0.005672 0.037179 24.885995 29.078844 4.410053 -0.707065 21.560939 -7.329122 24.018200 -0.000001 4 In 9.838227 2.010265 3.038054 1.392849 153.978490 0.37466040E+04 0.13677151E+06 19.075661 16.196384 1.292304 2.117013 0.999301 73.288566 190.363246 0.639026 0.262561 -1.317779 0.005875 0.005706 0.012234 0.014722 -0.004343 0.031022 -0.003931 -0.006224 0.048651 -0.031507 -0.005672 0.037179 24.886000 19.584456 0.826400 -6.607253 31.055342 -3.249679 24.018204 -0.000001 5 H -1.041883 12.336036 0.622487 0.100507 1.179777 0.85194282E+01 0.84617502E+02 1.808507 1.675620 -1.036188 2.368950 0.997684 3.619089 10.056244 0.498982 1.235867 -0.718056 0.027581 0.010830 0.021160 0.036411 0.007743 0.008399 -0.002119 0.007836 0.039608 -0.016659 -0.000212 0.016871 1.914945 2.131059 0.544598 0.334631 1.862473 0.287427 1.751302 -0.000000 6 H -2.642315 10.954203 1.582594 0.108145 1.201945 0.89459636E+01 0.88788266E+02 1.751836 1.660741 -0.979634 2.401683 0.998199 3.377941 8.993992 0.533789 1.156133 -0.739647 0.002335 -0.005784 0.036230 0.036763 0.011131 0.004990 -0.000714 0.010015 0.042199 -0.019570 0.003824 0.015747 1.786515 1.575016 0.241367 -0.155426 1.597716 -0.204988 2.186813 -0.000001 7 H 11.344474 7.730752 24.313924 0.110841 1.190551 0.88465903E+01 0.87616697E+02 1.752824 1.661224 -0.869581 2.458284 0.998981 3.324021 8.860742 0.528668 1.169801 -0.736976 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0.115793 1.282081 0.99361194E+01 0.10176186E+03 1.864277 1.777885 -1.211425 2.297705 0.995931 3.548728 9.761525 0.501321 1.192949 -0.730094 0.007735 0.033910 0.005056 0.035146 0.003358 0.005998 0.002675 -0.012185 -0.028739 -0.012757 0.000191 0.012566 1.889350 1.894168 0.001456 0.165371 2.319120 -0.029078 1.454763 -0.000001 25 H 8.017174 3.304632 26.015213 0.120063 1.065283 0.79319408E+01 0.78635131E+02 1.796750 1.702590 -1.236522 2.294952 0.994718 3.749778 10.967860 0.450813 1.370478 -0.688633 0.023633 -0.025151 0.011921 0.036513 -0.006528 0.006970 -0.001422 -0.001740 -0.021202 -0.010941 -0.000984 0.011925 1.867237 1.998275 -0.281548 0.245824 2.111320 -0.104419 1.492116 -0.000000 26 H 4.486856 4.242430 24.303373 0.114499 1.160301 0.88737195E+01 0.88920148E+02 1.782366 1.707427 -1.159019 2.322483 0.996259 3.577714 9.941982 0.496137 1.231998 -0.719578 -0.030056 -0.010428 -0.015230 0.035271 0.003412 0.010102 0.001440 0.005652 -0.018931 -0.012004 -0.000747 0.012751 1.824537 2.058774 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1.262889 0.93440116E+01 0.93437757E+02 1.800312 1.690596 -1.001270 2.406518 0.997950 3.284238 8.681141 0.533998 1.147037 -0.743615 -0.000575 -0.029449 -0.030536 0.042427 -0.001533 -0.007136 0.015942 0.004760 0.008647 -0.017400 -0.000903 0.018303 1.834182 1.673530 0.122720 0.086458 1.849306 0.519443 1.979711 0.000001 36 H 1.383009 6.489183 10.107502 0.114208 1.192753 0.86216398E+01 0.84394514E+02 1.717006 1.610082 -0.880949 2.454603 0.998843 3.254182 8.476651 0.554938 1.127554 -0.747717 0.028278 -0.009539 -0.023370 0.037905 0.002645 -0.008947 0.014216 0.009776 0.002144 -0.019363 0.004003 0.015359 1.772967 2.268146 -0.048097 -0.333264 1.386056 0.151947 1.664699 0.000002 37 H -0.318492 8.451998 13.196199 0.110444 1.009303 0.74075820E+01 0.72822708E+02 1.781371 1.680771 -1.465222 2.182247 0.991434 3.989683 11.955705 0.435656 1.430118 -0.675436 0.000691 0.022373 0.030983 0.038223 0.007996 -0.002268 0.010446 0.004989 0.007059 -0.015240 0.003827 0.011413 1.856776 1.751278 0.183917 0.102509 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-0.022319 0.101844 0.041008 -0.077049 0.012765 0.064284 11.187393 18.793414 2.605543 -0.645459 8.060855 0.370666 6.707912 0.000001 308 O 9.580126 4.901593 10.153398 -0.545846 32.397754 0.50357393E+03 0.11903836E+05 8.083299 6.955939 0.565774 2.243446 0.996839 27.084841 70.494406 0.719123 0.360313 -1.138467 -0.012501 0.006305 -0.010025 0.017220 -0.028839 -0.005304 0.008913 -0.120915 0.098075 -0.083418 0.028407 0.055011 9.121735 8.471208 -1.105026 -0.737826 12.524643 2.151852 6.369355 0.000001 309 O -2.290200 10.847562 16.318658 -0.529477 29.182534 0.44815736E+03 0.10307183E+05 7.533471 6.541127 0.468457 2.216325 0.996528 26.766461 69.102247 0.743859 0.358019 -1.138335 0.005634 0.014443 -0.000125 0.015504 -0.010292 -0.005802 -0.043743 0.084115 0.145200 -0.082384 0.019093 0.063291 8.539618 5.860756 1.535409 -0.996926 8.891426 -2.090677 10.866672 0.000001 310 O -2.205750 9.887848 14.359670 -0.578786 38.292553 0.59349549E+03 0.14597706E+05 9.073169 7.563112 0.382662 2.171963 0.995397 27.917582 73.787722 0.689008 0.361422 -1.139152 0.012296 0.022819 0.006411 0.026702 -0.008473 0.006484 0.045406 -0.037778 -0.193292 -0.080981 0.013521 0.067460 10.907039 7.420519 2.947273 0.572408 16.262990 1.791229 9.037608 0.000000 311 O 9.678709 2.024813 5.145542 -0.533106 31.219540 0.45455481E+03 0.10467420E+05 7.866059 6.546669 0.470210 2.216653 0.998026 26.526025 68.013531 0.752258 0.353578 -1.144511 -0.001945 -0.018035 0.024351 0.030365 0.009822 -0.028471 -0.039516 0.013536 -0.092924 -0.060103 0.007145 0.052957 9.386844 7.268104 2.820386 -2.908979 8.262549 -2.611071 12.629879 0.000002 312 O 8.291031 0.411015 4.569741 -0.619552 40.317146 0.59088947E+03 0.14534568E+05 9.426923 7.546553 0.417452 2.162974 0.996572 28.794983 76.399743 0.688950 0.361428 -1.137820 0.032810 0.002513 0.025981 0.041926 -0.045942 0.052801 0.056829 -0.001942 0.003626 -0.103788 0.044743 0.059045 12.045238 6.797429 1.707726 1.607029 9.423712 4.796711 19.914572 0.000001 313 O -4.787045 8.909531 16.298611 -0.539801 28.461584 0.44244333E+03 0.10146254E+05 7.373013 6.462578 0.448565 2.192089 0.998271 27.188227 70.158787 0.754524 0.353985 -1.141217 -0.014390 -0.010434 0.009942 0.020366 0.034772 0.028021 0.007056 -0.108921 0.133049 -0.091418 0.030969 0.060448 8.355796 9.001987 2.261544 1.881851 8.335973 2.650346 7.729429 0.000001 314 O -3.869255 7.428233 14.977673 -0.583375 40.446420 0.64986026E+03 0.16356497E+05 9.471987 7.959344 0.138747 2.098230 0.993216 28.132683 75.303860 0.665687 0.365566 -1.135511 -0.024352 0.005939 -0.004866 0.025534 -0.038652 -0.031437 -0.025582 0.061324 -0.057957 -0.068459 0.005215 0.063244 11.700102 18.600215 0.741371 -0.030224 7.903025 0.916558 8.597067 0.000001 315 O -1.154896 6.894718 15.721228 -0.592910 38.759241 0.59666475E+03 0.14722227E+05 9.187112 7.615762 0.245358 2.124497 0.994576 28.247933 75.229243 0.680981 0.364525 -1.134634 0.027677 0.018377 -0.002319 0.033303 0.032061 0.029271 -0.022319 0.101844 0.041008 -0.077049 0.012765 0.064284 11.187393 18.793413 2.605543 -0.645459 8.060854 0.370666 6.707912 0.000001 316 O -0.145846 8.743326 16.223174 -0.545846 32.397755 0.50357395E+03 0.11903837E+05 8.083300 6.955939 0.565774 2.243446 0.996839 27.084841 70.494407 0.719122 0.360313 -1.138467 0.012501 -0.006305 0.010025 0.017220 -0.028839 -0.005304 0.008913 -0.120915 0.098075 -0.083418 0.028407 0.055011 9.121736 8.471208 -1.105026 -0.737826 12.524643 2.151852 6.369355 0.000002 317 O 11.848350 2.976512 3.130372 -0.529477 29.182544 0.44815746E+03 0.10307186E+05 7.533472 6.541127 0.468457 2.216325 0.996528 26.766463 69.102255 0.743859 0.358019 -1.138335 0.011523 0.010371 -0.000125 0.015504 -0.035515 -0.038876 -0.020875 -0.049536 0.145200 -0.082384 0.019093 0.063291 8.539621 7.498958 2.153748 -1.603936 7.253229 -1.670984 10.866676 0.000001 318 O 10.920645 2.716616 1.171384 -0.578786 38.292558 0.59349550E+03 0.14597706E+05 9.073169 7.563112 0.382662 2.171963 0.995397 27.917588 73.787740 0.689008 0.361422 -1.139152 0.017006 0.019562 0.006411 0.026702 0.006121 0.040191 0.022100 0.039553 -0.193292 -0.080981 0.013521 0.067460 10.907040 13.212872 5.133594 1.473690 10.470637 1.168070 9.037609 0.000000 319 O -2.414415 8.481628 18.333828 -0.533106 31.219541 0.45455485E+03 0.10467422E+05 7.866059 6.546669 0.470211 2.216653 0.998026 26.526030 68.013546 0.752258 0.353578 -1.144511 -0.016186 -0.008188 0.024351 0.030365 0.002900 -0.026916 -0.040591 -0.023140 -0.092925 -0.060103 0.007145 0.052957 9.386844 6.274934 2.445513 -1.415593 9.255716 -3.643616 12.629881 0.000002 320 O -3.434208 6.613470 17.758027 -0.619552 40.317149 0.59088947E+03 0.14534568E+05 9.426924 7.546554 0.417452 2.162974 0.996572 28.794983 76.399744 0.688950 0.361428 -1.137820 -0.009235 0.031584 0.025981 0.041926 -0.033842 0.034521 0.069467 0.062171 0.003626 -0.103788 0.044743 0.059045 12.045240 7.967808 2.149485 3.920184 8.253332 3.197364 19.914579 0.000001 321 O 10.916895 -0.043851 3.110325 -0.539801 28.461594 0.44244331E+03 0.10146253E+05 7.373015 6.462578 0.448565 2.192089 0.998271 27.188228 70.158793 0.754524 0.353985 -1.141217 -0.004681 -0.017147 0.009942 0.020366 0.062085 -0.003294 0.028708 0.035804 0.133049 -0.091418 0.030969 0.060448 8.355801 6.924684 1.477471 1.815053 10.413286 2.696538 7.729433 0.000001 322 O 9.206931 0.291715 1.789387 -0.583374 40.446224 0.64985657E+03 0.16356376E+05 9.471944 7.959311 0.138772 2.098238 0.993216 28.132622 75.303548 0.665690 0.365565 -1.135512 0.014155 -0.020686 -0.004866 0.025534 -0.049272 -0.012832 -0.038445 0.005050 -0.057956 -0.068459 0.005215 0.063244 11.700042 8.747082 -2.977665 0.868176 17.756021 0.295380 8.597024 0.000001 323 O 7.749261 2.642797 2.532942 -0.592910 38.759209 0.59666465E+03 0.14722224E+05 9.187107 7.615762 0.245358 2.124497 0.994576 28.247934 75.229246 0.680981 0.364525 -1.134634 0.007419 0.032383 -0.002319 0.033303 -0.009582 -0.031218 0.019503 -0.118812 0.041008 -0.077049 0.012765 0.064284 11.187384 7.677582 -1.590115 0.574717 19.176661 -0.472981 6.707910 0.000001 324 O 9.122443 4.239639 3.034888 -0.545846 32.397753 0.50357379E+03 0.11903832E+05 8.083299 6.955938 0.565774 2.243446 0.996839 27.084841 70.494407 0.719123 0.360313 -1.138467 -0.010314 0.009469 0.010025 0.017220 0.018302 0.010211 -0.001815 0.128869 0.098075 -0.083418 0.028407 0.055011 9.121736 12.749338 0.509740 2.273767 8.246516 0.069595 6.369355 0.000002 325 N 3.112293 13.695859 23.920913 -0.117178 20.925717 0.32072419E+03 0.69283392E+04 6.455945 5.821395 -0.460800 1.947061 0.995715 23.949765 64.174543 0.715575 0.396236 -1.086789 0.055114 0.109488 0.084449 0.148851 -0.023471 -0.002176 -0.034402 -0.071546 0.092520 -0.060011 -0.002107 0.062118 6.912865 5.421455 0.450853 0.591400 7.902160 -0.294604 7.414981 -0.000000 326 N -3.171069 4.608153 15.643945 -0.117178 20.925716 0.32072409E+03 0.69283368E+04 6.455946 5.821395 -0.460800 1.947061 0.995715 23.949766 64.174551 0.715575 0.396236 -1.086789 -0.082971 -0.090227 -0.084449 0.148851 0.006021 -0.031417 -0.014184 0.084720 0.092521 -0.060011 -0.002107 0.062118 6.912866 7.294905 1.157989 -0.484467 6.028712 0.449262 7.414983 -0.000000 327 N 6.321987 -0.050940 2.455659 -0.117178 20.925717 0.32072419E+03 0.69283393E+04 6.455946 5.821395 -0.460800 1.947061 0.995715 23.949765 64.174544 0.715575 0.396236 -1.086789 -0.055114 -0.109488 -0.084449 0.148851 -0.023471 -0.002176 -0.034402 -0.071546 0.092520 -0.060011 -0.002107 0.062118 6.912865 5.421455 0.450853 0.591400 7.902160 -0.294604 7.414981 -0.000000 328 N 12.605349 9.036766 10.732627 -0.117178 20.925716 0.32072409E+03 0.69283367E+04 6.455946 5.821395 -0.460800 1.947061 0.995715 23.949766 64.174550 0.715575 0.396236 -1.086789 0.082971 0.090227 0.084449 0.148851 0.006021 -0.031417 -0.014184 0.084720 0.092521 -0.060011 -0.002107 0.062118 6.912866 7.294904 1.157989 -0.484467 6.028712 0.449262 7.414982 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000003 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= 933462 The rms potential error without charges in kcal/mol is= 7.88428 The rms potential error with partial charges in kcal/mol is= 0.76490 The RRMSE value at monopole order= 0.09702 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76846 The RRMSE value at monopole order with cloud penetration is= 0.09747 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28883 The RRMSE value at dipole order= 0.03663 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28333 The RRMSE value at dipole order with cloud penetration= 0.03594 ****************************************************** 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.