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6.934100 15.716276 0.632596 C 24.844326 6.934100 16.760274 -0.045034 C 22.850633 6.934100 18.753967 0.083717 C 21.796927 6.934100 19.807673 0.080491 C 1.848076 20.802300 15.716276 0.632597 C 2.892074 20.802300 16.760274 -0.045039 C 4.885767 20.802300 18.753967 0.083716 C 5.939473 20.802300 19.807673 0.080493 C 12.020124 1.848076 6.934100 0.632613 C 10.976126 2.892074 6.934100 -0.045079 C 8.982433 4.885767 6.934100 0.084005 C 7.928727 5.939473 6.934100 0.078828 C 12.020124 25.888324 20.802300 0.632611 C 10.976126 24.844326 20.802300 -0.045088 C 8.982433 22.850633 20.802300 0.084012 C 7.928727 21.796927 20.802300 0.078826 C 15.716276 25.888324 6.934100 0.632607 C 16.760274 24.844326 6.934100 -0.045067 C 18.753967 22.850633 6.934100 0.083999 C 19.807673 21.796927 6.934100 0.078832 C 15.716276 1.848076 20.802300 0.632614 C 16.760274 2.892074 20.802300 -0.045100 C 18.753967 4.885767 20.802300 0.084029 C 19.807673 5.939473 20.802300 0.078816 C 6.934100 12.020124 1.848076 0.632587 C 6.934100 10.976126 2.892074 -0.045110 C 6.934100 8.982433 4.885767 0.084297 C 6.934100 7.928727 5.939473 0.077177 C 20.802300 12.020124 25.888324 0.632579 C 20.802300 10.976126 24.844326 -0.045089 C 20.802300 8.982433 22.850633 0.084281 C 20.802300 7.928727 21.796927 0.077192 C 6.934100 15.716276 25.888324 0.632577 C 6.934100 16.760274 24.844326 -0.045094 C 6.934100 18.753967 22.850633 0.084297 C 6.934100 19.807673 21.796927 0.077180 C 20.802300 15.716276 1.848076 0.632583 C 20.802300 16.760274 2.892074 -0.045111 C 20.802300 18.753967 4.885767 0.084307 C 20.802300 19.807673 5.939473 0.077171 C 20.802300 21.770578 19.834022 -0.170528 C 6.934100 5.965822 19.834022 -0.170531 C 6.934100 21.770578 7.902378 -0.170526 C 20.802300 5.965822 7.902378 -0.170532 C 19.834022 20.802300 21.770578 -0.170014 C 19.834022 6.934100 5.965822 -0.170016 C 7.902378 6.934100 21.770578 -0.170012 C 7.902378 20.802300 5.965822 -0.170020 C 21.770578 19.834022 20.802300 -0.170268 C 5.965822 19.834022 6.934100 -0.170277 C 21.770578 7.902378 6.934100 -0.170280 C 5.965822 7.902378 20.802300 -0.170276 C 6.934100 5.965822 7.902378 -0.170532 C 20.802300 21.770578 7.902378 -0.170527 C 20.802300 5.965822 19.834022 -0.170533 C 6.934100 21.770578 19.834022 -0.170525 C 7.902378 6.934100 5.965822 -0.170017 C 7.902378 20.802300 21.770578 -0.170015 C 19.834022 20.802300 5.965822 -0.170020 C 19.834022 6.934100 21.770578 -0.170011 C 5.965822 7.902378 6.934100 -0.170279 C 21.770578 7.902378 20.802300 -0.170270 C 5.965822 19.834022 20.802300 -0.170274 C 21.770578 19.834022 6.934100 -0.170278 C 26.604755 24.907287 13.868200 0.116404 C 26.540961 26.332938 13.868200 -0.174115 C 1.131645 2.829113 13.868200 0.116413 C 1.195439 1.403462 13.868200 -0.174106 C 1.131645 24.907287 13.868200 0.116411 C 1.195439 26.332938 13.868200 -0.174106 C 26.604755 2.829113 13.868200 0.116407 C 26.540961 1.403462 13.868200 -0.174115 C 13.868200 26.604755 24.907287 0.116394 C 13.868200 26.540961 26.332938 -0.174100 C 13.868200 1.131645 2.829113 0.116422 C 13.868200 1.195439 1.403462 -0.174085 C 13.868200 1.131645 24.907287 0.116407 C 13.868200 1.195439 26.332938 -0.174083 C 13.868200 26.604755 2.829113 0.116409 C 13.868200 26.540961 1.403462 -0.174103 C 24.907287 13.868200 26.604755 0.116391 C 26.332938 13.868200 26.540961 -0.174085 C 2.829113 13.868200 1.131645 0.116409 C 1.403462 13.868200 1.195439 -0.174065 C 24.907287 13.868200 1.131645 0.116409 C 26.332938 13.868200 1.195439 -0.174064 C 2.829113 13.868200 26.604755 0.116394 C 1.403462 13.868200 26.540961 -0.174085 C 11.039087 12.736555 0.000000 0.116498 C 12.464738 12.672761 0.000000 -0.174463 C 16.697313 14.999845 0.000000 0.114149 C 15.271662 15.063639 0.000000 -0.173057 C 11.039087 14.999845 0.000000 0.114150 C 12.464738 15.063639 0.000000 -0.173057 C 16.697313 12.736555 0.000000 0.116497 C 15.271662 12.672761 0.000000 -0.174463 C 12.736555 0.000000 16.697313 0.116680 C 12.672761 0.000000 15.271662 -0.174347 C 14.999845 0.000000 11.039087 0.116068 C 15.063639 0.000000 12.464738 -0.172974 C 14.999845 0.000000 16.697313 0.114482 C 15.063639 0.000000 15.271662 -0.174099 C 12.736555 0.000000 11.039087 0.116222 C 12.672761 0.000000 12.464738 -0.174219 C 0.000000 11.039087 14.999845 0.114158 C 0.000000 12.464738 15.063639 -0.173094 C 0.000000 16.697313 12.736555 0.116506 C 0.000000 15.271662 12.672761 -0.174498 C 0.000000 11.039087 12.736555 0.116509 C 0.000000 12.464738 12.672761 -0.174498 C 0.000000 16.697313 14.999845 0.114155 C 0.000000 15.271662 15.063639 -0.173094 N 0.000000 24.244665 13.868200 -0.183012 N 0.000000 3.491735 13.868200 -0.183007 N 13.868200 0.000000 24.244665 -0.183043 N 13.868200 0.000000 3.491735 -0.183011 N 24.244665 13.868200 0.000000 -0.183053 N 3.491735 13.868200 0.000000 -0.183051 N 10.376465 13.868200 0.000000 -0.183044 N 17.359935 13.868200 0.000000 -0.183047 N 13.868200 0.000000 17.359935 -0.183010 N 13.868200 0.000000 10.376465 -0.183060 N 0.000000 10.376465 13.868200 -0.182998 N 0.000000 17.359935 13.868200 -0.183003 O 26.304647 21.900939 15.294406 -0.573367 O 1.431753 5.835461 15.294406 -0.573371 O 1.431753 21.900939 12.441994 -0.573386 O 26.304647 5.835461 12.441994 -0.573388 O 15.294406 26.304647 21.900939 -0.573328 O 15.294406 1.431753 5.835461 -0.573374 O 12.441994 1.431753 21.900939 -0.573348 O 12.441994 26.304647 5.835461 -0.573369 O 21.900939 15.294406 26.304647 -0.573349 O 5.835461 15.294406 1.431753 -0.573355 O 21.900939 12.441994 1.431753 -0.573370 O 5.835461 12.441994 26.304647 -0.573367 O 8.032739 12.436447 26.310194 -0.573268 O 19.703661 15.299953 26.310194 -0.573257 O 8.032739 15.299953 1.426206 -0.573264 O 19.703661 12.436447 1.426206 -0.573273 O 12.436447 1.426206 19.703661 -0.573341 O 15.299953 1.426206 8.032739 -0.573297 O 15.299953 26.310194 19.703661 -0.573340 O 12.436447 26.310194 8.032739 -0.573306 O 1.426206 8.032739 15.299953 -0.573282 O 1.426206 19.703661 12.436447 -0.573292 O 26.310194 8.032739 12.436447 -0.573294 O 26.310194 19.703661 15.299953 -0.573277 O 1.431753 5.835461 12.441994 -0.573388 O 26.304647 21.900939 12.441994 -0.573386 O 26.304647 5.835461 15.294406 -0.573369 O 1.431753 21.900939 15.294406 -0.573369 O 12.441994 1.431753 5.835461 -0.573370 O 12.441994 26.304647 21.900939 -0.573347 O 15.294406 26.304647 5.835461 -0.573373 O 15.294406 1.431753 21.900939 -0.573329 O 5.835461 12.441994 1.431753 -0.573370 O 21.900939 12.441994 26.304647 -0.573365 O 5.835461 15.294406 26.304647 -0.573351 O 21.900939 15.294406 1.431753 -0.573354 O 19.703661 15.299953 1.426206 -0.573264 O 8.032739 12.436447 1.426206 -0.573274 O 19.703661 12.436447 26.310194 -0.573266 O 8.032739 15.299953 26.310194 -0.573259 O 15.299953 26.310194 8.032739 -0.573293 O 12.436447 26.310194 19.703661 -0.573337 O 12.436447 1.426206 8.032739 -0.573310 O 15.299953 1.426206 19.703661 -0.573344 O 26.310194 19.703661 12.436447 -0.573292 O 26.310194 8.032739 15.299953 -0.573279 O 1.426206 19.703661 15.299953 -0.573280 O 1.426206 8.032739 12.436447 -0.573294 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 Zn 0.000000 22.224068 13.868200 0.848305 113.558072 0.19940084E+04 0.64489390E+05 19.328612 14.749859 0.280692 1.945296 0.995919 47.148458 129.894659 0.462876 0.409148 -1.137100 -0.000000 0.026132 -0.000000 0.026132 0.000001 -0.000001 -0.000007 0.143478 0.132009 -0.093741 0.044003 0.049738 27.868785 26.891664 -0.000320 -0.000029 29.689647 0.000801 27.025044 0.000000 2 Zn 0.000000 5.512332 13.868200 0.848305 113.558108 0.19940082E+04 0.64489384E+05 19.328619 14.749861 0.280693 1.945296 0.995919 47.148470 129.894703 0.462876 0.409148 -1.137100 -0.000000 -0.026131 -0.000000 0.026131 -0.000001 -0.000001 0.000007 0.143474 0.132006 -0.093738 0.044002 0.049736 27.868810 26.891738 0.000320 -0.000029 29.689616 -0.000801 27.025075 0.000000 3 Zn 13.868200 0.000000 22.224068 0.848301 113.566425 0.19940456E+04 0.64490771E+05 19.329338 14.749824 0.280727 1.945308 0.995919 47.148259 129.893481 0.462886 0.409138 -1.137109 -0.000001 -0.000001 0.026139 0.026139 0.000000 -0.000004 0.000002 -0.005739 -0.281291 -0.093764 0.044012 0.049751 27.872895 27.029124 0.000000 0.000335 26.897480 -0.000637 29.692082 0.000000 4 Zn 13.868200 0.000000 5.512332 0.848304 113.573118 0.19940551E+04 0.64491262E+05 19.330226 14.749980 0.280674 1.945288 0.995919 47.148665 129.895476 0.462877 0.409145 -1.137103 0.000000 -0.000001 -0.026140 0.026140 0.000000 -0.000000 -0.000002 -0.005733 -0.281283 -0.093761 0.044014 0.049747 27.875885 27.031445 0.000000 -0.000494 26.898933 0.000637 29.697276 0.000000 5 Zn 22.224068 13.868200 0.000000 0.848322 113.579607 0.19940369E+04 0.64490469E+05 19.330860 14.749794 0.280682 1.945298 0.995919 47.147992 129.893053 0.462886 0.409138 -1.137108 0.026130 -0.000001 -0.000002 0.026130 -0.000004 0.000004 0.000000 -0.137791 0.149262 -0.093773 0.044019 0.049754 27.881858 29.694587 0.000810 -0.000644 27.041194 -0.000000 26.909792 0.000000 6 Zn 5.512332 13.868200 0.000000 0.848322 113.579626 0.19940368E+04 0.64490467E+05 19.330863 14.749795 0.280682 1.945298 0.995919 47.147998 129.893075 0.462886 0.409138 -1.137108 -0.026130 -0.000001 -0.000002 0.026130 0.000004 -0.000003 0.000000 -0.137789 0.149260 -0.093771 0.044018 0.049753 27.881870 29.694571 -0.000810 0.000682 27.041210 -0.000000 26.909830 0.000000 7 Zn 8.355868 13.868200 0.000000 0.848027 113.544239 0.19942997E+04 0.64500770E+05 19.326423 14.750466 0.281292 1.945440 0.995917 47.152351 129.904750 0.462892 0.409121 -1.137125 0.025922 0.000066 -0.000001 0.025922 0.000173 0.000005 0.000000 -0.143941 0.132309 -0.094022 0.044103 0.049919 27.862376 29.652418 -0.002730 0.000369 26.898779 -0.000000 27.035929 0.000000 8 Zn 19.380532 13.868200 0.000000 0.848027 113.544205 0.19942997E+04 0.64500769E+05 19.326418 14.750465 0.281292 1.945440 0.995917 47.152345 129.904728 0.462892 0.409121 -1.137125 -0.025922 0.000066 -0.000001 0.025922 -0.000173 -0.000006 -0.000000 -0.143943 0.132311 -0.094023 0.044104 0.049920 27.862342 29.652399 0.002730 -0.000392 26.898754 0.000000 27.035874 0.000000 9 Zn 13.868200 0.000000 19.380532 0.848039 113.553676 0.19943043E+04 0.64501045E+05 19.327608 14.750523 0.281233 1.945418 0.995918 47.152628 129.906230 0.462888 0.409124 -1.137122 0.000060 -0.000000 -0.025932 0.025932 -0.000000 -0.000158 -0.000003 0.005790 -0.281798 -0.093933 0.044072 0.049861 27.867832 26.896883 0.000000 0.000509 27.035290 -0.000400 29.671323 0.000000 10 Zn 13.868200 0.000000 8.355868 0.848272 113.570386 0.19940529E+04 0.64491100E+05 19.329859 14.749929 0.280759 1.945315 0.995918 47.148752 129.895142 0.462880 0.409142 -1.137105 0.000005 -0.000000 0.026139 0.026139 0.000000 0.000014 0.000003 0.005747 -0.281549 -0.093850 0.044051 0.049798 27.877493 26.901152 -0.000000 -0.002288 27.036215 0.000401 29.695112 0.000000 11 Zn 0.000000 8.355868 13.868200 0.848011 113.522794 0.19942688E+04 0.64499601E+05 19.324194 14.750531 0.281301 1.945438 0.995917 47.152820 129.906390 0.462882 0.409131 -1.137117 -0.000000 0.025923 0.000066 0.025923 0.000002 -0.000001 0.000171 0.138074 0.149701 -0.093987 0.044087 0.049900 27.849335 27.020056 0.000202 -0.000046 29.647085 -0.002699 26.880864 0.000000 12 Zn 0.000000 19.380532 13.868200 0.848011 113.522723 0.19942688E+04 0.64499598E+05 19.324184 14.750529 0.281301 1.945438 0.995917 47.152807 129.906345 0.462882 0.409131 -1.137117 -0.000000 -0.025923 0.000066 0.025923 -0.000002 -0.000001 -0.000171 0.138077 0.149705 -0.093990 0.044088 0.049902 27.849270 27.019948 -0.000202 -0.000046 29.647047 0.002699 26.880815 0.000000 13 H 22.986542 18.657999 18.701822 0.083886 2.304962 0.19937199E+02 0.23830676E+03 2.563092 2.364058 -1.272987 2.187611 0.997398 4.276232 11.919761 0.487473 1.051196 -0.768460 -0.017272 -0.044074 0.017896 0.050607 0.002372 -0.014850 -0.003667 -0.031820 -0.037154 -0.025987 0.002930 0.023057 2.695435 2.334695 0.424127 -0.627044 3.050642 -0.534988 2.700968 -0.000000 14 H 24.721176 18.619723 16.874271 0.092587 2.270790 0.19378756E+02 0.23038974E+03 2.550526 2.337991 -1.329676 2.167803 0.997203 4.270291 11.938365 0.487055 1.057770 -0.765940 0.016546 -0.049354 -0.021260 0.056228 -0.002372 -0.009566 0.003835 -0.037078 -0.031694 -0.021583 -0.002988 0.024571 2.721149 2.472882 -0.605368 -0.602865 3.199152 0.593260 2.491412 0.000000 15 H 4.749859 9.078401 18.701822 0.083884 2.305054 0.19938179E+02 0.23832168E+03 2.563173 2.364126 -1.273012 2.187597 0.997398 4.276313 11.920113 0.487462 1.051204 -0.768457 0.017273 0.044072 0.017897 0.050607 0.002372 0.014850 0.003667 -0.031819 -0.037153 -0.025987 0.002930 0.023057 2.695535 2.334790 0.424171 0.627087 3.050761 0.535015 2.701054 -0.000000 16 H 3.015224 9.116677 16.874271 0.092579 2.270882 0.19379742E+02 0.23040436E+03 2.550588 2.338045 -1.329689 2.167789 0.997203 4.270402 11.938745 0.487051 1.057765 -0.765941 -0.016545 0.049353 -0.021260 0.056227 -0.002371 0.009567 -0.003835 -0.037078 -0.031693 -0.021584 -0.002987 0.024571 2.721213 2.472939 -0.605369 0.602884 3.199232 -0.593278 2.491467 0.000000 17 H 4.749859 18.657999 9.034578 0.083898 2.304724 0.19934398E+02 0.23826438E+03 2.562898 2.363879 -1.272948 2.187644 0.997398 4.275976 11.918740 0.487497 1.051183 -0.768464 0.017263 -0.044077 -0.017901 0.050609 -0.002366 -0.014850 0.003669 -0.031819 -0.037164 -0.025988 0.002930 0.023058 2.695249 2.334484 -0.424065 -0.626937 3.050406 0.534927 2.700855 -0.000000 18 H 3.015224 18.619723 10.862129 0.092629 2.270612 0.19375886E+02 0.23034572E+03 2.550401 2.337828 -1.329579 2.167905 0.997202 4.269627 11.936018 0.487072 1.057778 -0.765943 -0.016566 -0.049364 0.021243 0.056236 0.002382 -0.009563 -0.003824 -0.037077 -0.031700 -0.021580 -0.002991 0.024571 2.721209 2.472614 0.605343 -0.602778 3.199399 -0.593351 2.491614 0.000000 19 H 22.986542 9.078401 9.034578 0.083898 2.304759 0.19934772E+02 0.23827015E+03 2.562934 2.363908 -1.272960 2.187638 0.997398 4.276003 11.918877 0.487491 1.051190 -0.768462 -0.017263 0.044077 -0.017902 0.050609 -0.002367 0.014850 -0.003670 -0.031819 -0.037166 -0.025988 0.002930 0.023058 2.695290 2.334508 -0.424074 0.626947 3.050479 -0.534932 2.700883 -0.000000 20 H 24.721176 9.116677 10.862129 0.092626 2.270653 0.19376305E+02 0.23035196E+03 2.550432 2.337852 -1.329587 2.167898 0.997202 4.269672 11.936180 0.487069 1.057778 -0.765943 0.016566 0.049364 0.021242 0.056236 0.002382 0.009563 0.003824 -0.037077 -0.031700 -0.021580 -0.002991 0.024571 2.721250 2.472640 0.605359 0.602789 3.199460 0.593373 2.491649 0.000000 21 H 18.701822 22.986542 18.657999 0.084145 2.294716 0.19821939E+02 0.23659540E+03 2.556511 2.357947 -1.264678 2.192075 0.997405 4.265635 11.883408 0.487857 1.051849 -0.768310 0.017910 -0.017332 -0.044059 0.050620 -0.014873 -0.003714 0.002376 -0.002233 0.065615 -0.025876 0.003015 0.022861 2.689450 2.702407 -0.627568 -0.528214 2.327064 0.420029 3.038879 -0.000000 22 H 16.874271 24.721176 18.619723 0.092578 2.271048 0.19376224E+02 0.23034704E+03 2.550516 2.337647 -1.329612 2.167821 0.997204 4.270045 11.936491 0.487161 1.057597 -0.765988 -0.021276 0.016551 -0.049353 0.056234 -0.009568 0.003844 -0.002383 0.002679 0.071468 -0.021584 -0.002993 0.024577 2.722036 2.492597 -0.603764 0.594052 2.473659 -0.606156 3.199853 0.000000 23 H 18.701822 4.749859 9.078401 0.084143 2.294616 0.19820896E+02 0.23657919E+03 2.556406 2.357862 -1.264653 2.192086 0.997405 4.265552 11.882976 0.487874 1.051828 -0.768316 0.017911 0.017319 0.044062 0.050618 0.014874 0.003715 0.002368 -0.002238 0.065617 -0.025878 0.003018 0.022860 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3.015224 0.092651 2.269791 0.19364699E+02 0.23017622E+03 2.549628 2.337011 -1.329477 2.167980 0.997203 4.268842 11.932324 0.487208 1.057650 -0.765977 0.049367 -0.021276 -0.016559 0.056249 -0.003848 -0.002388 0.009554 0.034396 -0.039757 -0.021572 -0.003009 0.024580 2.720571 3.197717 -0.593513 -0.605462 2.491505 0.603253 2.472491 0.000000 33 H 18.657999 9.034578 4.749859 0.084275 2.294207 0.19820874E+02 0.23658373E+03 2.556364 2.358092 -1.265355 2.191905 0.997398 4.265076 11.882569 0.487769 1.052034 -0.768262 -0.044060 -0.017944 0.017339 0.050635 0.003693 -0.002373 -0.014869 0.033996 -0.029415 -0.025888 0.003009 0.022880 2.688894 3.038278 0.528368 -0.420334 2.702063 -0.627066 2.326342 -0.000000 34 H 18.619723 10.862129 3.015224 0.092701 2.269519 0.19360814E+02 0.23011714E+03 2.549439 2.336791 -1.329368 2.168096 0.997202 4.268066 11.929591 0.487229 1.057664 -0.765979 -0.049378 0.021260 -0.016580 0.056259 -0.003838 0.002399 -0.009550 0.034399 -0.039753 -0.021567 -0.003013 0.024580 2.720566 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0.084283 2.293311 0.19810926E+02 0.23643384E+03 2.555657 2.357472 -1.264872 2.192157 0.997400 4.264193 11.879083 0.487845 1.052009 -0.768271 0.044056 -0.017338 0.017946 0.050632 -0.002372 0.003704 -0.014875 0.031701 -0.036207 -0.025886 0.003017 0.022869 2.688102 3.037352 -0.419949 0.527936 2.325828 -0.626806 2.701125 -0.000000 44 H 22.984877 10.852976 3.006071 0.092690 2.269630 0.19361386E+02 0.23012515E+03 2.549498 2.336804 -1.329356 2.168088 0.997202 4.268142 11.929751 0.487236 1.057643 -0.765984 0.049378 0.016582 -0.021256 0.056258 0.002402 -0.003835 -0.009551 0.037078 -0.031734 -0.021569 -0.003014 0.024583 2.720781 3.198290 0.605790 -0.593790 2.472388 -0.603171 2.491665 0.000000 45 H 9.118342 4.833622 22.946601 0.084046 2.303229 0.19922624E+02 0.23809164E+03 2.562004 2.363380 -1.273138 2.187738 0.997393 4.274439 11.914169 0.487480 1.051361 -0.768421 -0.017281 0.017935 0.044073 0.050623 -0.014850 -0.002370 0.003659 0.002688 0.066347 -0.025995 0.002928 0.023066 2.693850 2.333230 -0.626190 -0.423891 2.699507 0.534590 3.048815 -0.000000 46 H 10.852976 3.006071 22.984877 0.092667 2.269759 0.19366729E+02 0.23020785E+03 2.549710 2.337243 -1.329425 2.168033 0.997202 4.268666 11.932276 0.487146 1.057750 -0.765954 0.016568 -0.021236 0.049374 0.056243 -0.009550 0.002385 -0.003822 -0.002687 0.071471 -0.021567 -0.003005 0.024572 2.720360 2.471854 -0.602414 0.605315 2.490840 -0.593265 3.198386 0.000000 47 H 18.618059 4.833622 4.789799 0.084030 2.303495 0.19925535E+02 0.23813538E+03 2.562205 2.363555 -1.273179 2.187700 0.997393 4.274717 11.915211 0.487460 1.051363 -0.768420 0.017280 0.017935 -0.044070 0.050620 0.014852 -0.002369 -0.003659 0.002687 0.066345 -0.025996 0.002930 0.023065 2.694056 2.333391 0.626261 -0.423927 2.699732 -0.534640 3.049046 -0.000000 48 H 16.883424 3.006071 4.751523 0.092654 2.269993 0.19369182E+02 0.23024448E+03 2.549884 2.337389 -1.329480 2.167991 0.997202 4.268922 11.933217 0.487131 1.057748 -0.765954 -0.016568 -0.021236 -0.049371 0.056240 0.009550 0.002385 0.003821 -0.002686 0.071471 -0.021567 -0.003005 0.024572 2.720546 2.472037 0.602491 0.605374 2.491026 0.593325 3.198575 0.000000 49 H 18.618059 22.902778 22.946601 0.084044 2.303314 0.19923363E+02 0.23810284E+03 2.562075 2.363430 -1.273155 2.187728 0.997393 4.274496 11.914413 0.487472 1.051367 -0.768420 0.017285 -0.017932 0.044071 0.050622 -0.014850 0.002372 -0.003657 0.002688 0.066344 -0.025994 0.002928 0.023065 2.693948 2.333305 -0.626242 0.423948 2.699599 -0.534677 3.048939 -0.000000 50 H 16.883424 24.730329 22.984877 0.092676 2.269706 0.19366233E+02 0.23020082E+03 2.549691 2.337230 -1.329428 2.168041 0.997202 4.268597 11.932111 0.487142 1.057765 -0.765950 -0.016567 0.021240 0.049375 0.056245 -0.009548 -0.002384 0.003825 -0.002685 0.071470 -0.021565 -0.003007 0.024572 2.720317 2.471819 -0.602384 -0.605294 2.490784 0.593199 3.198350 0.000000 51 H 9.118342 22.902778 4.789799 0.084020 2.303731 0.19927835E+02 0.23817008E+03 2.562392 2.363700 -1.273215 2.187671 0.997393 4.274926 11.916030 0.487442 1.051371 -0.768417 -0.017285 -0.017931 -0.044067 0.050618 0.014853 0.002370 0.003656 0.002686 0.066342 -0.025996 0.002932 0.023064 2.694327 2.333622 0.626379 0.424037 2.699977 0.534785 3.049383 -0.000000 52 H 10.852976 24.730329 4.751523 0.092652 2.270096 0.19370172E+02 0.23025953E+03 2.549974 2.337458 -1.329505 2.167975 0.997202 4.269018 11.933625 0.487120 1.057756 -0.765951 0.016565 0.021241 -0.049370 0.056240 0.009550 -0.002383 -0.003823 -0.002685 0.071470 -0.021567 -0.003005 0.024572 2.720676 2.472147 0.602514 -0.605393 2.491099 -0.593294 3.198782 0.000000 53 H 4.833622 4.789799 18.618059 0.083913 2.303684 0.19922955E+02 0.23809183E+03 2.562087 2.363173 -1.272432 2.187919 0.997400 4.274947 11.914715 0.487581 1.051159 -0.768473 0.017905 -0.044073 0.017262 0.050606 -0.003681 0.014856 -0.002366 -0.034447 -0.029180 -0.025984 0.002938 0.023046 2.694296 2.699767 -0.534411 0.626614 3.049310 -0.423617 2.333811 -0.000000 54 H 3.006071 4.751523 16.883424 0.092629 2.270590 0.19375204E+02 0.23033515E+03 2.550370 2.337773 -1.329551 2.167917 0.997202 4.269560 11.935696 0.487083 1.057766 -0.765947 -0.021240 -0.049366 -0.016569 0.056237 0.003822 0.009562 0.002385 -0.034395 -0.039762 -0.021579 -0.002994 0.024573 2.721287 2.491526 0.593541 0.602768 3.199622 0.605678 2.472712 0.000000 55 H 4.833622 22.946601 9.118342 0.083910 2.303721 0.19923317E+02 0.23809732E+03 2.562117 2.363196 -1.272429 2.187917 0.997400 4.274986 11.914866 0.487578 1.051161 -0.768473 0.017904 0.044073 -0.017263 0.050607 0.003681 -0.014857 -0.002366 -0.034447 -0.029183 -0.025985 0.002939 0.023046 2.694367 2.699822 0.534437 -0.626636 3.049393 -0.423628 2.333886 -0.000000 56 H 3.006071 22.984877 10.852976 0.092620 2.270684 0.19376032E+02 0.23034734E+03 2.550430 2.337813 -1.329560 2.167903 0.997202 4.269663 11.936022 0.487082 1.057757 -0.765949 -0.021242 0.049365 0.016566 0.056236 -0.003822 -0.009564 0.002385 -0.034395 -0.039765 -0.021581 -0.002993 0.024574 2.721401 2.491599 -0.593556 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19.038820 0.087011 2.184610 0.19181285E+02 0.22909837E+03 2.528663 2.355700 -1.424239 2.119301 0.995909 4.507162 12.929524 0.472681 1.084910 -0.755658 -0.002165 0.035755 -0.032660 0.048475 -0.006053 -0.005722 -0.013233 -0.018627 0.016898 -0.018338 -0.000972 0.019310 2.666004 2.714952 -0.333871 -0.286898 2.660285 -0.653238 2.622776 -0.000000 110 H 6.955734 5.148985 19.038820 0.087022 2.184420 0.19179364E+02 0.22906929E+03 2.528504 2.355574 -1.424203 2.119330 0.995909 4.506936 12.928629 0.472697 1.084903 -0.755660 0.002166 -0.035759 -0.032662 0.048479 -0.006054 0.005723 0.013236 -0.018632 0.016899 -0.018341 -0.000973 0.019314 2.665798 2.714738 -0.333767 0.286896 2.660084 0.653149 2.622573 -0.000000 111 H 6.955734 22.587415 8.697580 0.087027 2.184402 0.19179088E+02 0.22906545E+03 2.528506 2.355570 -1.424219 2.119329 0.995908 4.506900 12.928561 0.472693 1.084914 -0.755657 0.002166 0.035761 0.032661 0.048480 0.006054 -0.005722 0.013236 -0.018634 0.016896 -0.018340 -0.000974 0.019314 2.665832 2.714749 0.333767 -0.286899 2.660102 0.653186 2.622644 -0.000000 112 H 20.780666 5.148985 8.697580 0.087020 2.184506 0.19180371E+02 0.22908479E+03 2.528589 2.355651 -1.424238 2.119311 0.995908 4.507047 12.929129 0.472684 1.084916 -0.755656 -0.002166 -0.035760 0.032660 0.048478 0.006054 0.005723 -0.013235 -0.018632 0.016893 -0.018340 -0.000973 0.019313 2.665886 2.714784 0.333778 0.286932 2.660203 -0.653174 2.622671 -0.000000 113 H 19.038820 20.780666 22.587415 0.085954 2.189406 0.19243273E+02 0.22999824E+03 2.530795 2.358260 -1.421372 2.119618 0.995949 4.514940 12.951551 0.472852 1.083766 -0.755942 -0.032530 -0.002175 0.035635 0.048299 -0.005744 -0.013194 -0.006079 0.017642 0.019382 -0.018319 -0.000912 0.019232 2.667536 2.623589 -0.287513 -0.652387 2.717875 -0.334510 2.661145 -0.000000 114 H 19.038820 6.955734 5.148985 0.085965 2.189248 0.19241624E+02 0.22997361E+03 2.530679 2.358165 -1.421355 2.119639 0.995949 4.514759 12.950895 0.472859 1.083772 -0.755941 -0.032534 0.002173 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-1.422788 2.119469 0.995929 4.511037 12.940537 0.472763 1.084345 -0.755798 0.032546 -0.035741 0.002250 0.048391 -0.013213 -0.005728 -0.006069 -0.000883 -0.036275 -0.018326 -0.000944 0.019271 2.666733 2.623263 -0.652794 -0.287307 2.660572 -0.334071 2.716365 -0.000000 118 H 5.170620 19.017185 6.912466 0.086498 2.186789 0.19210120E+02 0.22951565E+03 2.529549 2.356841 -1.422737 2.119501 0.995929 4.510812 12.939598 0.472783 1.084331 -0.755802 -0.032549 -0.035743 -0.002249 0.048395 0.013216 -0.005729 0.006070 -0.000883 -0.036281 -0.018330 -0.000945 0.019275 2.666550 2.623044 0.652723 -0.287226 2.660396 0.334046 2.716211 -0.000000 119 H 22.565780 8.719215 6.912466 0.086496 2.186845 0.19210711E+02 0.22952470E+03 2.529600 2.356883 -1.422751 2.119492 0.995929 4.510885 12.939904 0.472777 1.084336 -0.755801 0.032548 0.035743 -0.002250 0.048394 0.013216 0.005730 -0.006070 -0.000882 -0.036279 -0.018330 -0.000944 0.019274 2.666617 2.623101 0.652741 0.287246 2.660481 -0.334060 2.716268 -0.000000 120 H 5.170620 8.719215 20.823934 0.086482 2.187105 0.19213527E+02 0.22956741E+03 2.529822 2.357071 -1.422810 2.119450 0.995929 4.511204 12.941197 0.472752 1.084350 -0.755796 -0.032544 0.035740 0.002251 0.048390 -0.013213 0.005728 0.006069 -0.000883 -0.036270 -0.018326 -0.000944 0.019270 2.666864 2.623392 -0.652821 0.287345 2.660703 0.334100 2.716496 -0.000000 121 H 6.955734 5.148985 8.697580 0.087022 2.184473 0.19179879E+02 0.22907733E+03 2.528561 2.355618 -1.424227 2.119319 0.995908 4.506994 12.928914 0.472688 1.084914 -0.755657 0.002166 -0.035760 0.032661 0.048479 -0.006054 -0.005723 -0.013236 -0.018632 0.016896 -0.018340 -0.000973 0.019314 2.665895 2.714822 -0.333787 -0.286913 2.660176 -0.653195 2.622689 -0.000000 122 H 20.780666 22.587415 8.697580 0.087025 2.184436 0.19179580E+02 0.22907290E+03 2.528535 2.355603 -1.424231 2.119321 0.995908 4.506953 12.928777 0.472689 1.084916 -0.755656 -0.002166 0.035761 0.032660 0.048479 -0.006054 0.005722 0.013235 -0.018633 0.016894 -0.018340 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0.032533 0.002173 -0.035637 0.048302 -0.005744 -0.013196 -0.006081 0.017645 0.019385 -0.018322 -0.000913 0.019235 2.667435 2.623512 -0.287511 -0.652354 2.717792 -0.334431 2.661002 -0.000000 126 H 8.697580 20.780666 22.587415 0.085952 2.189463 0.19243907E+02 0.23000801E+03 2.530850 2.358307 -1.421389 2.119608 0.995949 4.515017 12.951887 0.472844 1.083774 -0.755940 0.032530 -0.002173 0.035635 0.048298 0.005743 0.013194 -0.006080 0.017640 0.019382 -0.018319 -0.000912 0.019231 2.667598 2.623664 0.287523 0.652414 2.717936 -0.334509 2.661194 -0.000000 127 H 19.038820 20.780666 5.148985 0.085947 2.189542 0.19244815E+02 0.23002186E+03 2.530919 2.358369 -1.421409 2.119593 0.995949 4.515130 12.952348 0.472835 1.083780 -0.755938 -0.032531 -0.002172 -0.035632 0.048297 -0.005743 0.013193 0.006080 0.017640 0.019377 -0.018319 -0.000912 0.019230 2.667667 2.623719 -0.287531 0.652431 2.718022 0.334523 2.661261 -0.000000 128 H 19.038820 6.955734 22.587415 0.085972 2.189113 0.19240079E+02 0.22994995E+03 2.530554 2.358055 -1.421317 2.119664 0.995949 4.514569 12.950096 0.472876 1.083758 -0.755945 -0.032533 0.002175 0.035640 0.048305 0.005744 -0.013197 0.006080 0.017647 0.019390 -0.018323 -0.000914 0.019236 2.667278 2.623360 0.287479 -0.652310 2.717628 0.334396 2.660845 -0.000000 129 H 5.170620 8.719215 6.912466 0.086496 2.186853 0.19210778E+02 0.22952572E+03 2.529608 2.356888 -1.422754 2.119491 0.995929 4.510891 12.939934 0.472776 1.084337 -0.755800 -0.032548 0.035743 -0.002250 0.048394 -0.013215 -0.005729 -0.006069 -0.000882 -0.036279 -0.018330 -0.000945 0.019274 2.666639 2.623132 -0.652751 -0.287245 2.660496 -0.334072 2.716290 -0.000000 130 H 22.565780 8.719215 20.823934 0.086487 2.187042 0.19212805E+02 0.22955659E+03 2.529776 2.357029 -1.422805 2.119459 0.995929 4.511116 12.940875 0.472756 1.084352 -0.755796 0.032545 0.035741 0.002251 0.048391 0.013212 -0.005728 0.006068 -0.000883 -0.036272 -0.018326 -0.000944 0.019270 2.666823 2.623352 0.652823 -0.287327 2.660673 0.334098 2.716445 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0.001703 -0.033249 0.034044 0.041857 0.053812 -0.046659 -0.004805 -0.058567 -0.097312 0.044872 0.052440 12.351409 12.332157 -6.072057 4.172901 12.563726 -4.459646 12.158344 -0.000000 512 O 15.299953 1.426206 19.703661 -0.573344 39.899240 0.56443457E+03 0.13759020E+05 9.404064 7.382162 0.207752 2.107768 0.997646 28.110398 74.836722 0.693981 0.362064 -1.134571 -0.007167 0.001707 0.033295 0.034100 -0.041819 0.053820 0.046678 -0.004858 -0.058564 -0.097310 0.044915 0.052395 12.347687 12.329117 6.070979 4.170162 12.562349 4.456954 12.151596 -0.000000 513 O 26.310194 19.703661 12.436447 -0.573292 39.898691 0.56444221E+03 0.13759269E+05 9.404008 7.382256 0.207352 2.107636 0.997647 28.110323 74.836988 0.693969 0.362068 -1.134566 -0.001676 0.033266 0.007112 0.034059 -0.046660 -0.041837 -0.053800 0.031735 0.022125 -0.097298 0.044867 0.052431 12.344742 12.557485 -4.455256 6.068545 12.150402 -4.169184 12.326338 -0.000000 514 O 26.310194 8.032739 15.299953 -0.573279 39.889738 0.56440127E+03 0.13757990E+05 9.402343 7.381951 0.207671 2.107764 0.997645 28.109248 74.832794 0.693990 0.362064 -1.134572 -0.001689 -0.033267 -0.007163 0.034071 0.046682 0.041820 -0.053821 0.031684 0.021995 -0.097311 0.044920 0.052392 12.340193 12.555163 4.453224 -6.066308 12.143838 -4.166729 12.321579 -0.000000 515 O 1.426206 19.703661 15.299953 -0.573280 39.889591 0.56440073E+03 0.13757972E+05 9.402311 7.381944 0.207676 2.107766 0.997645 28.109248 74.832758 0.693991 0.362064 -1.134572 0.001694 0.033265 -0.007164 0.034070 0.046682 -0.041819 0.053821 0.031685 0.021990 -0.097311 0.044920 0.052390 12.340012 12.554883 4.452978 6.066179 12.143642 4.166649 12.321511 -0.000000 516 O 1.426206 8.032739 12.436447 -0.573294 39.898669 0.56444267E+03 0.13759282E+05 9.403998 7.382255 0.207360 2.107638 0.997647 28.110340 74.837011 0.693970 0.362068 -1.134566 0.001679 -0.033267 0.007113 0.034060 -0.046660 0.041837 0.053799 0.031738 0.022123 -0.097298 0.044867 0.052430 12.344725 12.557594 -4.455200 -6.068558 12.150344 4.169089 12.326239 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000048 The total net atomic charge of the unit cell is -0.000013 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= 3535483 The rms potential error without charges in kcal/mol is= 5.23172 The rms potential error with partial charges in kcal/mol is= 0.48910 The RRMSE value at monopole order= 0.09349 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49101 The RRMSE value at monopole order with cloud penetration is= 0.09385 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28434 The RRMSE value at dipole order= 0.05435 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26738 The RRMSE value at dipole order with cloud penetration= 0.05111 ****************************************************** 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.