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25.446391 -0.050968 C 6.130595 5.246109 26.604695 -0.082544 C 5.810187 4.652898 27.817436 -0.136070 C 5.782230 5.418805 24.121751 0.656159 C 5.293281 11.205117 2.283340 0.106566 C 4.057251 10.848528 2.727911 -0.142908 C 3.027282 11.736704 2.803518 -0.105789 C 3.228603 13.065112 2.401288 -0.019411 C 4.448013 13.441206 1.850867 -0.101739 C 5.487635 12.491244 1.811551 -0.142637 C 2.085187 14.029091 2.482944 0.578246 C 7.125439 13.084003 6.369159 0.190948 C 6.906546 13.788120 5.147345 -0.190932 C 7.892406 13.438982 4.315664 -0.173370 C 8.702302 12.470035 4.950766 0.194643 C 9.787768 11.809713 4.400345 -0.074246 C 10.523829 10.748775 4.917498 0.200074 C 11.663369 10.111143 4.309616 -0.170164 C 12.103215 9.147312 5.144320 -0.186280 C 11.327187 9.249198 6.338916 0.188588 C 11.581752 8.552512 7.539559 -0.080125 C 10.875726 8.722168 8.764398 0.182414 C 11.020019 7.972333 9.974114 -0.171842 C 10.056284 8.311833 10.829989 -0.167884 C 9.277466 9.344748 10.203961 0.198134 C 8.137092 9.968773 10.751357 -0.081269 C 7.370471 10.968191 10.140450 0.196637 C 6.274885 11.644303 10.796722 -0.186148 C 5.804338 12.575456 9.940847 -0.197510 C 6.579480 12.436271 8.740203 0.191844 C 6.359646 13.184683 7.569802 -0.101304 C 10.280245 12.442080 3.087802 0.086146 C 11.109849 13.568714 3.142239 -0.150874 C 11.505403 14.171925 1.983935 -0.073729 C 11.136113 13.688611 0.771194 -0.041616 C 10.302664 12.541338 0.683490 -0.113706 C 9.888895 11.921263 1.878085 -0.155904 C 6.163631 8.309275 29.756007 0.675923 C 12.672218 7.592490 7.566778 0.110141 C -2.375720 7.686523 8.422653 -0.143499 C -1.321676 6.794499 8.422653 -0.104888 C -1.369927 5.689721 7.566778 -0.049867 C 13.713540 5.561200 6.698806 -0.091853 C 12.715496 6.521608 6.701831 -0.144381 C -0.240952 4.743945 7.578875 0.683452 C 7.599628 9.394779 12.036681 0.086480 C 6.543416 8.469088 11.988293 -0.152278 C 5.982984 7.961945 13.131475 -0.079234 C 6.410655 8.434619 14.365386 -0.037648 C 7.459690 9.325015 14.413775 -0.113068 C 8.067217 9.886911 13.261520 -0.156467 C 5.862465 7.922978 15.683977 0.653716 C 5.239847 14.160749 7.542584 0.114708 C 6.235731 0.301549 8.238171 -0.099863 C 7.271382 -0.643805 8.207928 -0.151824 C 5.037872 0.004885 7.545608 -0.055048 C 4.888574 -1.233562 6.901434 -0.089717 C 4.078185 13.910189 6.892361 -0.149023 C 3.913251 1.011819 7.548632 0.661445 C 9.993897 13.178834 11.685864 0.182011 C 9.646974 13.720958 10.367272 -0.170533 C 10.638954 13.333316 9.535592 -0.174478 C 11.597663 12.567870 10.276544 0.200973 C -3.308205 12.125294 9.816851 -0.088822 C -2.490619 11.268400 10.557803 0.180488 C -1.214905 10.709334 10.046697 -0.189919 C -0.799817 9.744875 10.932815 -0.198950 C -1.842081 9.723696 11.988293 0.197013 C -1.799029 8.836561 13.049819 -0.101999 C -2.688585 8.818169 14.147637 0.201794 C -2.710601 7.881492 15.224285 -0.190487 C -3.691209 8.256493 16.071087 -0.178836 C 11.824226 9.426527 15.553933 0.189424 C 10.909764 10.231809 16.173913 -0.087908 C 10.332901 11.428140 15.605346 0.195704 C 9.439579 12.311601 16.291860 -0.179894 C 10.926686 -2.809848 15.408767 -0.176600 C 9.651637 12.879803 14.150661 0.187832 C 11.221714 -2.574775 12.910702 -0.088948 C -2.784823 12.645356 8.504309 0.107935 C -1.672044 13.493049 8.525479 -0.147710 C -1.247571 14.090663 7.330883 -0.083897 C -1.879903 13.809088 6.136288 -0.041822 C 13.210763 12.922082 6.127215 -0.083346 C 12.755930 12.330295 7.300640 -0.148591 C -1.444166 14.519224 4.908426 0.626721 C -0.759203 7.776116 12.977236 0.107344 C 0.472602 7.996591 13.633507 -0.146414 C 1.542580 7.108077 13.430880 -0.087292 C 1.382447 6.019137 12.584078 -0.046040 C 0.160240 5.747696 11.982244 -0.109841 C -0.917738 6.656271 12.172774 -0.151961 C 2.581185 5.112009 12.305843 0.611542 C 10.386433 9.771712 17.483431 0.117227 C 10.743688 10.395847 18.617540 -0.156309 C 10.215598 10.023013 19.875646 -0.081040 C 9.263094 8.997803 19.924034 -0.055323 C 8.895850 8.360664 18.726415 -0.084225 C 9.438268 8.740483 17.537868 -0.134814 C 8.658033 8.621953 21.197261 0.661503 C 10.091520 -1.566815 12.868362 0.105501 C 10.322858 -0.318987 12.387499 -0.142789 C 9.316632 0.590527 12.299795 -0.099518 C 8.046471 0.309959 12.717147 -0.022119 C 7.769172 -0.967785 13.267568 -0.104991 C 8.833611 -1.926214 13.318981 -0.143271 C 6.915692 1.326362 12.632467 0.566084 N 1.240074 1.455780 26.665181 -0.303871 N -0.779663 3.442472 26.879906 -0.409371 N -1.591802 2.457319 29.462651 -0.315862 N 0.706490 0.781777 29.441481 -0.417054 N 0.735116 -2.237957 24.037071 -0.304449 N -1.412661 -0.202640 24.064290 -0.443313 N -0.853640 0.445488 21.297063 -0.311355 N 1.376957 -1.465931 21.348476 -0.433686 N -2.202763 -2.408977 18.684075 -0.302175 N 11.740683 -0.615207 18.490520 -0.414859 N 12.621826 0.316808 15.892653 -0.298776 N -1.598971 -1.812200 15.941042 -0.413837 N 7.684261 8.556481 3.577737 -0.303871 N 9.703998 6.569789 3.363012 -0.409371 N 10.516137 7.554942 0.780267 -0.315862 N 8.217845 9.230484 0.801437 -0.417054 N 8.189219 12.250218 6.205847 -0.304449 N 10.336996 10.214901 6.178628 -0.443313 N 9.777975 9.566773 8.945855 -0.311355 N 7.547378 11.478192 8.894442 -0.433686 N 11.127098 12.421238 11.558843 -0.302175 N -2.816348 10.627468 11.752398 -0.414859 N -3.697491 9.695453 14.350265 -0.298776 N 10.523306 11.824461 14.301876 -0.413837 O 3.911930 6.045663 20.165978 -0.813200 O 2.514383 4.889543 18.907872 -0.566049 O 8.369444 7.918573 26.598646 -0.783762 O 9.388496 9.221015 28.007966 -0.577421 O 2.393955 3.541998 6.124191 -0.764333 O 3.638814 5.107554 7.131280 -0.619036 O 7.769884 -3.834345 26.973659 -0.630317 O 6.847220 -5.052025 28.534193 -0.657803 O 3.060183 1.973608 1.527267 -0.609966 O 1.911341 0.753869 0.362915 -0.737969 O 9.280965 6.310971 23.429189 -0.726572 O 8.185813 5.079156 21.947286 -0.678536 O 3.934079 2.993262 14.716204 -0.713700 O 2.843464 1.652002 13.533706 -0.599683 O 4.838851 7.930441 22.074306 -0.671738 O 6.058770 9.324415 23.314265 -0.675803 O 7.837515 10.451140 25.210496 -0.797998 O 10.699619 -4.070140 26.474650 -0.578836 O 6.489947 5.825342 18.792949 -0.774517 O 5.311715 4.627207 17.335241 -0.564671 O 1.211541 2.222198 8.985171 -0.745745 O -0.179643 0.809853 7.990179 -0.649762 O 3.021595 8.828286 16.799941 -0.645979 O 1.934487 7.763395 18.414913 -0.613949 O 5.012405 3.966598 10.076940 -0.813200 O 6.409952 5.122718 11.335046 -0.566049 O 0.554891 2.093688 3.644272 -0.783762 O -0.464161 0.791246 2.234952 -0.577421 O 6.530380 6.470263 24.118727 -0.764333 O 5.285521 4.904707 23.111638 -0.619035 O 1.154451 13.846606 3.269259 -0.630317 O 2.077115 15.064286 1.708725 -0.657802 O 5.864152 8.038653 28.715651 -0.609966 O 7.012994 9.258392 29.880003 -0.737969 O -0.356630 3.701290 6.813729 -0.726572 O 0.738522 4.933105 8.295632 -0.678536 O 4.990256 7.018999 15.526714 -0.713700 O 6.080871 8.360259 16.709212 -0.599683 O 4.085484 2.081820 8.168612 -0.671738 O 2.865565 0.687846 6.928653 -0.675803 O 1.086820 -0.438879 5.032422 -0.797998 O -1.775284 14.082401 3.768268 -0.578836 O 2.434388 4.186919 11.449969 -0.774517 O 3.612620 5.385054 12.907677 -0.564671 O 7.712794 7.790063 21.257747 -0.745745 O 9.103978 9.202408 22.252739 -0.649762 O 5.902740 1.183975 13.442977 -0.645979 O 6.989848 2.248866 11.828005 -0.613949 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 Nd 8.033938 8.237644 24.203105 2.120529 156.016773 0.35123111E+04 0.12390123E+06 18.778114 15.677226 2.487530 2.446645 0.999386 84.025306 202.223554 0.661678 0.262408 -1.342053 -0.010578 -0.009284 0.008986 0.016698 0.019075 -0.008618 -0.023563 0.116738 -0.292489 -0.103482 -0.007402 0.110885 22.177061 16.444051 -0.292307 1.103200 25.913198 0.016727 24.173933 0.000020 2 Nd 6.125347 6.098133 21.161877 2.122246 154.641982 0.34531288E+04 0.12126602E+06 18.630031 15.512530 2.493642 2.448488 0.999358 83.860775 201.205157 0.667415 0.261327 -1.343783 0.001520 0.018678 -0.017633 0.025732 -0.005773 -0.020442 -0.009560 -0.121716 -0.289646 -0.101795 -0.007974 0.109769 22.009598 25.590550 0.765466 -0.034803 16.360612 1.258751 24.077632 0.000022 3 Nd 4.063500 6.750820 17.733842 2.015980 154.551819 0.38663860E+04 0.14008639E+06 19.099531 16.674549 2.686384 2.479953 0.999584 87.290606 214.806707 0.626875 0.269671 -1.329307 -0.039972 0.002818 -0.057493 0.070079 0.143618 0.192231 0.238612 -0.012668 0.138174 -0.230236 -0.161268 0.391503 22.703559 24.142541 -6.746500 -3.539187 21.292884 -6.362086 22.675253 0.000035 4 Nd 7.144868 10.206700 27.630837 2.030460 151.939800 0.37588311E+04 0.13518136E+06 18.854257 16.407949 2.691231 2.486213 0.999660 86.656386 212.193955 0.634096 0.268588 -1.331146 -0.004702 0.035552 0.058994 0.069039 0.136379 0.215396 0.211899 -0.036121 0.122842 -0.228697 -0.154451 0.383148 22.528012 22.829083 -7.064429 -5.774078 22.417716 -4.171344 22.337238 0.000020 5 Nd 0.890397 1.774617 6.039813 2.120529 156.016810 0.35123121E+04 0.12390127E+06 18.778118 15.677229 2.487530 2.446645 0.999386 84.025309 202.223573 0.661678 0.262408 -1.342053 0.010578 0.009284 -0.008986 0.016698 0.019075 -0.008618 -0.023563 0.116738 -0.292489 -0.103482 -0.007402 0.110885 22.177065 16.444054 -0.292307 1.103200 25.913204 0.016727 24.173938 0.000021 6 Nd 2.798988 3.914128 9.081041 2.122246 154.641982 0.34531288E+04 0.12126602E+06 18.630031 15.512530 2.493642 2.448488 0.999358 83.860775 201.205157 0.667415 0.261327 -1.343783 -0.001520 -0.018678 0.017633 0.025732 -0.005773 -0.020442 -0.009560 -0.121716 -0.289645 -0.101795 -0.007974 0.109769 22.009598 25.590551 0.765467 -0.034802 16.360612 1.258751 24.077632 0.000024 7 Nd 4.860835 3.261441 12.509076 2.015980 154.551813 0.38663858E+04 0.14008638E+06 19.099530 16.674549 2.686384 2.479953 0.999584 87.290605 214.806703 0.626875 0.269671 -1.329307 0.039972 -0.002818 0.057493 0.070080 0.143618 0.192231 0.238611 -0.012668 0.138174 -0.230236 -0.161268 0.391503 22.703559 24.142541 -6.746500 -3.539187 21.292884 -6.362086 22.675252 0.000036 8 Nd 1.779467 -0.194439 2.612081 2.030460 151.939804 0.37588312E+04 0.13518137E+06 18.854257 16.407949 2.691231 2.486213 0.999660 86.656388 212.193960 0.634096 0.268588 -1.331146 0.004702 -0.035552 -0.058994 0.069039 0.136379 0.215396 0.211900 -0.036121 0.122842 -0.228697 -0.154451 0.383148 22.528012 22.829082 -7.064428 -5.774078 22.417716 -4.171344 22.337238 0.000021 9 H 3.330431 -0.534365 25.325420 0.135464 1.086755 0.80626669E+01 0.79464802E+02 1.763824 1.677674 -1.028741 2.402794 0.997725 3.450853 9.742594 0.474725 1.309084 -0.703526 0.024126 -0.026363 -0.016091 0.039192 -0.011051 -0.010509 0.000479 0.000141 0.012956 -0.016003 0.000606 0.015397 1.790124 1.788108 -0.457123 -0.037044 2.016178 0.191052 1.566087 -0.000004 10 H 2.423889 1.136166 23.722545 0.143770 1.106735 0.80685535E+01 0.79056367E+02 1.750062 1.652771 -0.957865 2.439352 0.998752 3.301445 9.111090 0.492384 1.269583 -0.713248 0.012525 -0.005103 -0.038497 0.040803 -0.009889 -0.010819 0.000803 0.003456 0.030895 -0.016892 -0.000720 0.017612 1.791565 1.419069 0.004398 -0.084262 1.518546 -0.083845 2.437080 -0.000003 11 H -0.664750 5.520942 24.406035 0.125921 1.209141 0.90300420E+01 0.90175629E+02 1.787216 1.694347 -1.051916 2.378945 0.998166 3.367837 9.107391 0.514470 1.192192 -0.731198 0.003672 0.023908 -0.031538 0.039746 -0.007409 -0.003792 -0.014026 -0.012612 0.012722 -0.017157 -0.001345 0.018502 1.803408 1.627624 0.110081 -0.285939 1.700860 -0.405154 2.081739 -0.000003 12 H -2.512734 6.060615 26.011934 0.135643 1.231478 0.90634305E+01 0.91029511E+02 1.847806 1.728101 -0.993149 2.413732 0.998554 3.377177 9.303944 0.493560 1.235597 -0.721211 -0.023734 0.032176 -0.007737 0.040724 -0.014637 -0.002611 -0.010534 -0.009694 -0.004892 -0.018922 0.000028 0.018894 1.889547 2.044461 -0.564062 -0.039453 2.081630 0.002103 1.542550 -0.000002 13 H 0.978334 9.745771 0.220773 0.141319 1.157589 0.83750630E+01 0.81997700E+02 1.738450 1.633985 -0.941757 2.446860 0.998717 3.200791 8.544109 0.523303 1.195472 -0.731386 -0.036382 0.017303 0.011766 0.041970 -0.012193 -0.012273 -0.004641 0.019449 -0.000637 -0.020502 0.000242 0.020260 1.774447 2.201189 -0.455371 -0.089898 1.665296 0.002867 1.456856 -0.000006 14 H 1.901501 8.052199 1.778284 0.136118 1.120634 0.81433859E+01 0.79096699E+02 1.690312 1.602252 -0.912445 2.453867 0.999073 3.201144 8.484586 0.533415 1.182191 -0.734132 -0.022847 -0.006405 0.034462 0.041840 -0.006755 -0.014190 -0.005205 0.014237 0.022363 -0.018451 -0.001315 0.019766 1.711627 1.598593 0.108675 -0.328352 1.515728 -0.290784 2.020561 -0.000005 15 H 6.620924 5.565082 2.101883 0.128206 1.166601 0.86807445E+01 0.86972209E+02 1.835148 1.730734 -1.009294 2.403440 0.997939 3.501503 9.900389 0.472441 1.294002 -0.707018 0.004626 -0.012697 0.036439 0.038864 -0.007263 0.001039 -0.011084 0.002836 0.029843 -0.015245 -0.001243 0.016488 1.884731 1.591626 0.003815 -0.053102 1.467359 -0.162407 2.595209 -0.000004 16 H 8.434240 5.031827 0.495984 0.127055 1.177047 0.89217912E+01 0.90266925E+02 1.863436 1.768287 -1.074451 2.373840 0.996827 3.593388 10.308778 0.460622 1.314271 -0.702204 0.034100 -0.017025 0.014419 0.040750 -0.011296 0.001801 -0.009152 0.015177 0.008468 -0.017717 0.002320 0.015397 1.891374 2.322767 -0.419223 0.186550 1.691556 0.002989 1.659798 -0.000005 17 H 0.720380 1.778946 27.297258 0.291075 0.657596 0.43378723E+01 0.37858052E+02 1.413783 1.346494 -1.524601 2.215834 0.998352 3.270357 9.688438 0.447776 1.567341 -0.650497 -0.011970 0.007996 0.016249 0.021708 -0.002109 -0.000022 -0.001176 -0.004790 0.010219 -0.004917 0.000998 0.003919 1.444858 1.430047 -0.175077 -0.241696 1.305449 0.106514 1.599077 -0.000002 18 H -0.907785 2.322419 28.924327 0.286217 0.698964 0.46691270E+01 0.41298847E+02 1.437741 1.369310 -1.568612 2.184062 0.998052 3.324292 9.754010 0.459838 1.505911 -0.660321 0.016727 -0.001865 -0.012731 0.021103 -0.002336 -0.001537 -0.004576 0.001846 0.003844 -0.006146 0.001490 0.004657 1.467265 1.607419 -0.150544 -0.271841 1.264963 0.006599 1.529414 -0.000002 19 H 0.491948 2.247633 22.413027 0.114038 1.011414 0.72647234E+01 0.71032493E+02 1.780594 1.661427 -1.346288 2.236398 0.992578 3.950690 11.785717 0.439636 1.424868 -0.676428 -0.017991 -0.030176 -0.000145 0.035132 0.006937 -0.004017 -0.001753 -0.010522 0.014034 -0.011554 0.002416 0.009138 1.855566 1.772541 0.601168 0.102259 2.200549 0.096115 1.593609 -0.000002 20 H 1.315173 3.181352 20.426067 0.108942 1.157375 0.84952075E+01 0.85522828E+02 1.872100 1.738998 -1.460004 2.180786 0.991593 3.937516 11.538085 0.455767 1.334920 -0.694416 -0.009598 -0.014546 -0.034132 0.038323 0.005893 0.000559 0.003252 -0.008442 0.026530 -0.011720 0.001493 0.010227 1.942753 1.536532 0.248805 0.119262 1.858854 0.487648 2.432872 0.000000 21 H 2.967149 6.214972 22.494682 0.115601 1.086598 0.75672778E+01 0.73881204E+02 1.795020 1.640848 -1.216097 2.300334 0.995239 3.686173 10.577022 0.470201 1.334223 -0.695716 0.020696 0.034057 0.003885 0.040041 0.009436 0.002868 0.005195 -0.019417 0.031450 -0.018798 0.003406 0.015392 1.905967 1.819885 0.609689 -0.049192 2.365599 -0.111673 1.532416 0.000002 22 H 1.997261 5.394186 24.430229 0.115549 1.223390 0.95259169E+01 0.96722657E+02 1.834107 1.765361 -0.956392 2.423284 0.998157 3.424157 9.437103 0.491692 1.226851 -0.723612 0.005491 0.023715 0.029990 0.038625 0.012066 -0.001542 0.008322 -0.017247 0.018951 -0.019108 0.002649 0.016459 1.843656 1.599735 0.123161 0.031102 1.710804 0.275887 2.220430 -0.000001 23 H -3.090178 6.600438 29.338655 0.121668 1.174016 0.88138911E+01 0.88640538E+02 1.843948 1.741391 -1.004673 2.404028 0.997694 3.536659 10.017837 0.472047 1.290198 -0.707557 0.027901 0.012516 0.023189 0.038377 -0.002046 0.009704 0.007714 -0.000941 -0.023033 -0.016230 0.005938 0.010291 1.876060 2.080871 0.023875 0.565891 1.602700 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1.686904 1.618691 -0.972107 2.421476 0.998222 3.230430 8.478730 0.544458 1.148982 -0.742510 0.036295 0.013852 -0.014742 0.041552 0.005317 -0.007624 -0.009359 0.002740 -0.042172 -0.018833 0.001797 0.017036 1.694132 2.151015 0.065191 -0.270281 1.495566 -0.001122 1.435816 -0.000005 33 H 4.347145 -4.304091 28.733796 0.127258 1.101853 0.79943487E+01 0.76647145E+02 1.613642 1.540682 -0.932798 2.441648 0.998553 3.139853 8.045278 0.573745 1.113458 -0.751472 -0.005977 -0.038116 0.018119 0.042625 0.004281 -0.009281 -0.009599 -0.005153 -0.031693 -0.017269 0.000678 0.016590 1.626175 1.406091 -0.019125 0.006807 2.089352 -0.272042 1.383083 -0.000006 34 H 2.590233 -2.724425 28.785209 0.116112 1.179881 0.90618365E+01 0.91043934E+02 1.790169 1.719999 -1.044778 2.381239 0.997244 3.485266 9.615202 0.497966 1.224253 -0.722603 -0.033966 -0.014093 0.015894 0.040062 0.003855 -0.007021 -0.010489 -0.001435 -0.038721 -0.018455 0.002580 0.015875 1.794424 2.251545 0.114068 -0.223806 1.582815 -0.011151 1.548910 -0.000005 35 H 2.727607 -4.379592 25.283079 0.140323 1.230216 0.90497691E+01 0.90894070E+02 1.854409 1.732671 -1.028972 2.404923 0.998053 3.346217 9.230690 0.490210 1.244016 -0.719703 0.026336 -0.026105 0.015643 0.040246 -0.014497 -0.000462 -0.011906 -0.002228 0.004579 -0.019141 0.000607 0.018534 1.893033 2.164313 -0.591687 0.093806 1.923476 -0.083579 1.591309 -0.000003 36 H 0.895781 -3.772693 26.801274 0.138547 1.150309 0.85100621E+01 0.84231688E+02 1.774798 1.681089 -0.946342 2.442540 0.998688 3.318806 9.110297 0.496917 1.245316 -0.718983 -0.000234 -0.021138 0.036357 0.042056 -0.008729 -0.002267 -0.015860 -0.007501 0.030702 -0.019399 -0.002270 0.021669 1.796443 1.555176 0.037824 -0.167922 1.541210 -0.294114 2.292944 -0.000005 37 H -3.116486 -0.318496 26.777080 0.130538 1.123411 0.82387678E+01 0.80435359E+02 1.707444 1.624031 -0.900589 2.454771 0.999224 3.241826 8.677404 0.522593 1.200488 -0.729692 -0.020303 -0.007054 0.034141 0.040343 -0.004993 -0.013622 -0.005375 0.006202 0.021373 -0.016272 -0.001271 0.017543 1.730510 1.497445 0.055313 -0.256259 1.512514 -0.207458 2.181571 -0.000006 38 H -3.872990 1.491567 25.270982 0.127630 1.174808 0.86710741E+01 0.86230125E+02 1.791337 1.689124 -1.010960 2.397642 0.998421 3.418666 9.407108 0.499158 1.233905 -0.720626 -0.025690 0.023490 0.012377 0.036945 -0.012547 -0.010460 -0.000559 0.007318 0.005279 -0.016730 -0.000176 0.016906 1.821420 1.891757 -0.536375 -0.108080 2.033710 0.083547 1.538793 -0.000005 39 H -2.775364 2.681152 20.102468 0.133847 1.119486 0.81453078E+01 0.79615838E+02 1.729825 1.633490 -0.921691 2.449785 0.999015 3.284926 8.914199 0.510103 1.228448 -0.722593 -0.024379 0.026438 -0.014750 0.038870 -0.012020 0.000375 -0.010608 -0.005637 0.007160 -0.016054 -0.000693 0.016748 1.757252 2.037828 -0.491828 0.087685 1.749745 -0.095951 1.484184 -0.000000 40 H -0.986595 2.071262 18.551006 0.145072 1.057556 0.75716690E+01 0.72347988E+02 1.640805 1.557404 -0.870868 2.480984 0.999491 3.109402 8.222554 0.533616 1.201274 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0.39227222E+02 1.415566 1.341773 -1.539215 2.205250 0.998347 3.243861 9.445789 0.464845 1.505914 -0.660766 -0.008358 0.014876 -0.013094 0.021509 -0.004025 -0.001285 -0.000571 0.003867 -0.002394 -0.004447 -0.000527 0.004973 1.445860 1.316109 -0.196005 0.119426 1.431676 -0.254085 1.589794 -0.000002 44 H -0.539646 -0.127761 21.886800 0.286624 0.683590 0.45606968E+01 0.40241183E+02 1.438757 1.371028 -1.550955 2.196798 0.998415 3.327825 9.862228 0.449132 1.545584 -0.653798 0.008271 -0.015403 0.013334 0.021987 -0.002874 -0.003239 -0.002128 -0.000596 -0.003455 -0.005623 0.002006 0.003617 1.467067 1.331085 -0.157625 0.090805 1.497917 -0.240431 1.572198 -0.000002 45 H -2.470246 -3.899571 26.262950 0.109216 1.304282 0.98184588E+01 0.10095631E+03 1.940660 1.808484 -1.096138 2.352121 0.996268 3.622471 10.213161 0.476868 1.249158 -0.716745 -0.016871 -0.016497 -0.029747 0.037969 0.012912 0.002587 0.004648 -0.012565 0.021723 -0.017982 0.003399 0.014583 2.008365 1.758077 0.221094 0.403022 1.693028 0.218176 2.573989 -0.000001 46 H -3.127313 -4.935149 28.213618 0.119580 1.089453 0.75444449E+01 0.73617110E+02 1.795739 1.636173 -1.294114 2.267636 0.993940 3.709799 10.648667 0.471728 1.330646 -0.696046 -0.024331 -0.031591 -0.001401 0.039899 0.008310 0.001818 0.003988 -0.011704 0.011641 -0.012107 0.001169 0.010939 1.903593 1.789238 0.642891 0.028065 2.331564 -0.036044 1.589977 0.000001 47 H 4.242076 3.841958 0.163312 0.110252 1.223301 0.92126200E+01 0.94412602E+02 1.930364 1.803601 -1.413359 2.204424 0.991706 3.907636 11.460956 0.451368 1.324125 -0.697533 0.013233 0.013202 0.034407 0.039157 0.008614 0.003632 0.003042 -0.004809 0.024331 -0.013054 0.001633 0.011421 1.994780 1.599951 0.251939 0.179044 1.844897 0.424839 2.539494 -0.000002 48 H -0.415264 -1.133710 28.395076 0.106500 1.101071 0.80683292E+01 0.80950404E+02 1.871088 1.739187 -1.503607 2.146383 0.993236 4.170664 12.585031 0.434241 1.405854 -0.679006 0.018045 0.027525 0.001536 0.032948 0.006028 -0.001022 -0.005983 -0.000399 0.029001 -0.011477 -0.000933 0.012410 1.954213 1.928404 0.670837 0.100633 2.274445 0.142769 1.659789 -0.000003 49 H 11.277490 1.605487 21.200286 0.099214 1.089107 0.80652528E+01 0.80396027E+02 1.814983 1.706482 -1.417752 2.188215 0.992834 4.028389 11.865848 0.453808 1.353995 -0.689814 0.000770 -0.026685 -0.023538 0.035591 -0.008551 0.001624 0.007361 -0.001647 0.000511 -0.012031 0.001317 0.010714 1.867868 1.561407 -0.047267 0.075745 2.112647 0.613076 1.929550 -0.000001 50 H 9.499207 3.083078 21.248674 0.113054 1.281788 0.97915298E+01 0.10070803E+03 1.911389 1.800138 -1.288155 2.263454 0.993994 3.710372 10.495704 0.479844 1.241058 -0.717215 -0.031186 -0.008402 -0.020598 0.038307 0.004137 0.008367 0.007696 0.003449 -0.014657 -0.011901 -0.001861 0.013761 1.945387 2.213744 -0.075613 0.522220 1.628564 0.146932 1.993854 0.000002 51 H -4.740903 5.191179 24.136873 0.112553 1.289101 0.98213015E+01 0.10123285E+03 1.929058 1.810830 -1.294108 2.261101 0.993774 3.734716 10.624565 0.474609 1.252039 -0.714634 0.002989 0.031761 0.021992 0.038747 0.002824 0.006636 0.009339 -0.006041 -0.011170 -0.011574 -0.001846 0.013421 1.966783 1.660967 -0.135518 0.088949 2.191073 0.559477 2.048309 0.000000 52 H -3.090573 3.575167 24.179213 0.102298 1.076711 0.79722632E+01 0.79341878E+02 1.812069 1.705248 -1.424139 2.189239 0.992214 4.016459 11.871428 0.449946 1.367807 -0.687174 0.025747 0.000073 0.024825 0.035766 -0.008446 0.008193 0.002558 0.006291 0.002392 -0.013061 0.001293 0.011768 1.865241 2.088075 -0.002941 0.593617 1.567070 0.128943 1.940577 -0.000002 53 H 2.713706 1.824120 19.098403 0.109307 1.299956 0.99285330E+01 0.10237757E+03 1.939037 1.821443 -1.051272 2.372791 0.996658 3.615305 10.208866 0.474033 1.253076 -0.716152 0.018178 0.014019 0.030536 0.038203 0.013893 0.005881 0.001431 0.006287 0.021797 -0.018145 0.003398 0.014747 1.995806 1.663717 0.206843 0.191681 1.779916 0.364576 2.543784 0.000003 54 H 3.617539 2.717706 17.159832 0.120055 1.086371 0.74904806E+01 0.73055432E+02 1.800479 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2.193069 14.585430 6.475009 0.123270 1.081636 0.77322666E+01 0.75390586E+02 1.753061 1.634197 -0.987319 2.418051 0.997594 3.477133 9.753490 0.485023 1.295189 -0.705637 -0.037645 -0.012544 -0.018252 0.043676 0.003645 0.009558 0.009865 0.006850 -0.029274 -0.017294 0.000850 0.016444 1.813117 2.388620 0.055414 0.357281 1.493924 0.126144 1.556807 0.000002 138 H 3.987022 13.096416 6.411499 0.115598 1.198813 0.90467843E+01 0.90694139E+02 1.806083 1.715868 -0.879219 2.458056 0.998921 3.409857 9.342666 0.500629 1.220407 -0.724454 -0.005689 -0.030422 -0.019744 0.036711 -0.000860 0.007535 0.010502 -0.003480 -0.029379 -0.017423 0.004825 0.012598 1.831294 1.611568 -0.061304 0.037785 2.149033 0.502613 1.733283 -0.000002 139 H 10.758636 -1.804715 10.143475 0.142625 1.069744 0.78708151E+01 0.77152670E+02 1.749401 1.661260 -1.040690 2.403023 0.997478 3.413173 9.628095 0.475213 1.314882 -0.702345 -0.032157 0.018975 -0.017789 0.041359 -0.010799 0.001615 -0.009883 0.007731 0.012120 -0.016270 0.001384 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1.819217 1.712286 -0.980317 2.420046 0.998238 3.447261 9.689277 0.476846 1.288964 -0.708413 -0.014970 0.002731 0.035288 0.038429 -0.007610 -0.011298 -0.001400 0.001100 0.028858 -0.015811 -0.000445 0.016256 1.868750 1.463309 -0.003868 -0.172443 1.568040 -0.081523 2.574901 0.000001 146 H 10.359925 -2.065509 15.578127 0.128097 1.163086 0.87510629E+01 0.88105853E+02 1.848521 1.751078 -1.056347 2.382687 0.997021 3.570271 10.214666 0.463000 1.313958 -0.702302 -0.019741 0.030588 0.014230 0.039087 -0.012070 -0.010479 0.001129 -0.009682 0.008041 -0.017775 0.001913 0.015861 1.877269 1.785683 -0.487005 -0.011540 2.208880 0.173092 1.637243 0.000001 147 H 11.491650 11.928388 12.187896 0.291948 0.659392 0.43525574E+01 0.38014025E+02 1.415222 1.347808 -1.525771 2.214733 0.998396 3.274148 9.699637 0.448089 1.565103 -0.650803 0.008672 -0.011554 0.015145 0.020930 -0.001726 -0.001381 -0.000659 0.004864 0.006918 -0.004306 0.001007 0.003299 1.446558 1.342655 -0.183564 0.124527 1.397271 -0.231430 1.599748 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8.260241 7.655337 18.747585 0.108324 1.062503 0.74182812E+01 0.72463692E+02 1.795852 1.644188 -1.309656 2.250561 0.992880 3.882252 11.343929 0.458837 1.366567 -0.687779 -0.027244 -0.028126 -0.006626 0.039714 0.009939 0.002955 0.006756 -0.008994 0.013815 -0.013301 -0.000872 0.014173 1.898673 1.900670 0.646819 -0.079628 2.207559 -0.095800 1.587790 0.000003 160 H 9.173054 8.301284 16.739455 0.118322 1.235228 0.94126338E+01 0.96265742E+02 1.913405 1.804353 -1.059814 2.379817 0.996724 3.595475 10.282713 0.461724 1.297069 -0.706358 -0.016866 -0.019154 -0.029783 0.039222 0.014163 0.000890 0.006707 -0.007910 0.017926 -0.018180 0.002693 0.015487 1.957557 1.718930 0.226134 0.286317 1.746363 0.282813 2.407379 0.000004 161 H 11.198244 -0.077393 12.109264 0.107770 1.209117 0.93004999E+01 0.94964811E+02 1.877806 1.784443 -1.260370 2.274073 0.993779 3.768807 10.818161 0.467218 1.283898 -0.707190 0.031681 0.013585 -0.010775 0.036116 0.002996 -0.005767 -0.012767 0.001776 -0.032671 -0.018614 0.003383 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2.234097 0.999137 29.001059 75.848066 0.723508 0.350201 -1.148829 0.063084 -0.022887 -0.036295 0.076294 0.022819 0.042005 -0.052381 -0.109736 0.060785 -0.095324 0.008517 0.086807 9.469419 7.470341 -3.258140 0.789141 12.874747 -3.718876 8.063169 0.000000 509 O 5.864152 8.038653 28.715651 -0.609966 30.712922 0.45643683E+03 0.10597797E+05 7.789136 6.659025 0.582450 2.226428 0.997576 27.876838 73.483682 0.724101 0.364311 -1.127822 0.004345 -0.020577 0.062472 0.065917 -0.097454 -0.000364 0.042298 0.035862 -0.138491 -0.097660 -0.028972 0.126632 8.458429 5.505420 0.990256 0.548390 7.274009 0.787400 12.595860 0.000003 510 O 7.012994 9.258392 29.880003 -0.737969 41.229010 0.66695492E+03 0.16869248E+05 9.389016 7.918538 0.562613 2.188676 0.998265 30.159836 80.509092 0.686882 0.352553 -1.147670 -0.018777 -0.052280 0.065480 0.085869 0.024128 0.000052 0.015479 0.018537 -0.210948 -0.072867 0.011260 0.061607 10.673927 9.648816 4.407850 -1.193445 12.497188 -1.577311 9.875777 0.000004 511 O -0.356630 3.701290 6.813729 -0.726572 42.416155 0.70120757E+03 0.18010354E+05 9.650626 8.205897 0.188972 2.061632 0.998029 30.846513 83.754288 0.662207 0.360111 -1.138348 -0.024476 0.083542 0.050018 0.100400 0.041795 -0.043215 -0.008013 -0.065320 0.103855 -0.081653 0.015455 0.066197 10.820151 8.397648 -3.276762 -0.669482 14.770010 3.710414 9.292795 0.000007 512 O 0.738522 4.933105 8.295632 -0.678536 39.703459 0.62299084E+03 0.15572351E+05 9.275544 7.777281 0.195385 2.076612 0.997498 29.757946 80.332874 0.673021 0.364087 -1.132517 -0.083684 0.009136 -0.052763 0.099350 0.046568 -0.024215 -0.059310 0.021416 0.109181 -0.077548 -0.014802 0.092350 10.448870 14.997514 -2.460863 3.761887 7.438129 -0.312180 8.910967 0.000009 513 O 4.990256 7.018999 15.526714 -0.713700 40.438593 0.64414325E+03 0.16163545E+05 9.289832 7.808326 0.492845 2.175280 0.997962 29.722068 79.224878 0.687681 0.354948 -1.144850 0.032856 0.035896 -0.077481 0.091495 0.014627 0.021240 0.003495 -0.017037 -0.197491 -0.070581 0.019047 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11.069070 9.014429 0.002333 1.987657 0.997039 32.226370 89.661596 0.626181 0.364140 -1.134496 -0.087489 0.026686 0.105627 0.139727 0.066945 -0.026739 -0.004178 -0.084211 0.079095 -0.096056 0.023776 0.072280 12.641330 10.098730 -0.520228 0.033336 13.616348 5.583147 14.208910 0.000013 520 O 3.612620 5.385054 12.907677 -0.564671 37.421762 0.56347521E+03 0.13705843E+05 8.945742 7.410447 0.248324 2.134820 0.995327 27.658577 73.135683 0.689017 0.365465 -1.133900 -0.031551 0.074773 0.032344 0.087365 0.060256 0.021033 -0.053178 -0.001586 0.068768 -0.095570 0.026678 0.068893 10.198358 14.645657 0.156301 2.903818 8.269637 1.044277 7.679780 0.000014 521 O 7.712794 7.790063 21.257747 -0.745745 52.899714 0.80231419E+03 0.21375804E+05 11.298041 8.881037 -0.021525 1.975827 0.997936 32.004982 89.360123 0.623611 0.368650 -1.128373 0.076942 0.076136 -0.029606 0.112220 -0.056727 0.012472 -0.010169 -0.014764 -0.303265 -0.102361 -0.006588 0.108949 13.727392 15.414491 7.362433 -3.583396 15.209701 -2.976974 10.557983 0.000011 522 O 9.103978 9.202408 22.252739 -0.649762 35.059504 0.57231838E+03 0.13987640E+05 8.494818 7.414292 0.282237 2.118967 0.996450 29.014465 77.127590 0.695771 0.360191 -1.137019 0.023565 0.042905 -0.077398 0.091578 -0.033957 0.044839 0.042331 -0.018429 -0.018369 -0.081953 0.035380 0.046573 9.268482 6.161894 1.450638 -0.032950 8.713891 1.586353 12.929662 0.000007 523 O 5.902740 1.183975 13.442977 -0.645979 34.703077 0.54894199E+03 0.13221018E+05 8.331299 7.146717 0.732079 2.254348 0.999158 28.795599 74.941994 0.728869 0.348914 -1.150965 0.026652 -0.071823 0.043764 0.088229 0.039788 -0.067836 0.030513 0.087991 0.072224 -0.098324 0.001881 0.096443 9.266313 13.059678 -2.324044 -3.699828 6.647195 0.267527 8.092065 0.000014 524 O 6.989848 2.248866 11.828005 -0.613949 33.455048 0.50024598E+03 0.11799170E+05 8.172254 6.859107 0.639535 2.242118 0.998902 27.904604 72.419514 0.736301 0.352682 -1.145198 0.067773 -0.035052 -0.016795 0.078127 0.034539 0.041925 -0.015527 -0.072032 0.104679 -0.084130 0.032387 0.051743 9.233815 7.277556 -2.971924 1.205147 11.653302 -4.387855 8.770587 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000013 The total net atomic charge of the unit cell is 0.000006 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= 236856 The rms potential error without charges in kcal/mol is= 5.04534 The rms potential error with partial charges in kcal/mol is= 1.40172 The RRMSE value at monopole order= 0.27782 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41126 The RRMSE value at monopole order with cloud penetration is= 0.27972 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62733 The RRMSE value at dipole order= 0.12434 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61159 The RRMSE value at dipole order with cloud penetration= 0.12122 ****************************************************** 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.